1-[4-[3-[hydroxy-(2-piperidin-1-ylethylamino)methyl]-4-(trifluoromethoxy)phenoxy]cyclohexyl]-3-[3-(trifluoromethoxy)phenyl]thiourea;1-[3-[4-(4-methylpiperazin-1-yl)butanoyl]-4-[4-(trifluoromethoxy)phenoxy]cyclohexyl]-3-[3-(trifluoromethoxy)phenyl]thiourea;1-[3-(4-piperidin-1-ylbutanoyl)-4-[4-(trifluoromethoxy)phenoxy]cyclohexyl]-3-[3-(trifluoromethoxy)phenyl]thiourea;1-[4-[2-(4-piperidin-1-ylbutanoyl)-4-(trifluoromethoxy)phenoxy]cyclohexyl]-3-[3-(trifluoromethoxy)phenyl]thiourea

C119H142F24N14O16S4 — CID 157405086

IUPAC1-[4-[3-[hydroxy-(2-piperidin-1-ylethylamino)methyl]-4-(trifluoromethoxy)phenoxy]cyclohexyl]-3-[3-(trifluoromethoxy)phenyl]thiourea;1-[3-[4-(4-methylpiperazin-1-yl)butanoyl]-4-[4-(trifluoromethoxy)phenoxy]cyclohexyl]-3-[3-(trifluoromethoxy)phenyl]thiourea;1-[3-(4-piperidin-1-ylbutanoyl)-4-[4-(trifluoromethoxy)phenoxy]cyclohexyl]-3-[3-(trifluoromethoxy)phenyl]thiourea;1-[4-[2-(4-piperidin-1-ylbutanoyl)-4-(trifluoromethoxy)phenoxy]cyclohexyl]-3-[3-(trifluoromethoxy)phenyl]thiourea
SMILESCN1CCN(CCCC(=O)C2CC(NC(=S)Nc3cccc(OC(F)(F)F)c3)CCC2Oc2ccc(OC(F)(F)F)cc2)CC1.O=C(CCCN1CCCCC1)C1CC(NC(=S)Nc2cccc(OC(F)(F)F)c2)CCC1Oc1ccc(OC(F)(F)F)cc1.O=C(CCCN1CCCCC1)c1cc(OC(F)(F)F)ccc1OC1CCC(NC(=S)Nc2cccc(OC(F)(F)F)c2)CC1.OC(NCCN1CCCCC1)c1cc(OC2CCC(NC(=S)Nc3cccc(OC(F)(F)F)c3)CC2)ccc1OC(F)(F)F
InChIInChI=1S/C30H36F6N4O4S.2C30H35F6N3O4S.C29H36F6N4O4S/c1-39-14-16-40(17-15-39)13-3-6-26(41)25-19-21(38-28(45)37-20-4-2-5-24(18-20)44-30(34,35)36)7-12-27(25)42-22-8-10-23(11-9-22)43-29(31,32)33;31-29(32,33)42-23-12-10-22(11-13-23)41-27-14-9-21(19-25(27)26(40)8-5-17-39-15-2-1-3-16-39)38-28(44)37-20-6-4-7-24(18-20)43-30(34,35)36;31-29(32,33)42-23-7-4-6-21(18-23)38-28(44)37-20-9-11-22(12-10-20)41-27-14-13-24(43-30(34,35)36)19-25(27)26(40)8-5-17-39-15-2-1-3-16-39;30-28(31,32)42-23-6-4-5-20(17-23)38-27(44)37-19-7-9-21(10-8-19)41-22-11-12-25(43-29(33,34)35)24(18-22)26(40)36-13-16-39-14-2-1-3-15-39/h2,4-5,8-11,18,21,25,27H,3,6-7,12-17,19H2,1H3,(H2,37,38,45);4,6-7,10-13,18,21,25,27H,1-3,5,8-9,14-17,19H2,(H2,37,38,44);4,6-7,13-14,18-20,22H,1-3,5,8-12,15-17H2,(H2,37,38,44);4-6,11-12,17-19,21,26,36,40H,1-3,7-10,13-16H2,(H2,37,38,44)
InChIKeyBNPXVGFPYFMYBU-UHFFFAOYSA-N
MW2608.75 g/mol
LogP27.04
Rot. Bonds44

About 1-[4-[3-[hydroxy-(2-piperidin-1-ylethylamino)methyl]-4-(trifluoromethoxy)phenoxy]cyclohexyl]-3-[3-(trifluoromethoxy)phenyl]thiourea;1-[3-[4-(4-methylpiperazin-1-yl)butanoyl]-4-[4-(trifluoromethoxy)phenoxy]cyclohexyl]-3-[3-(trifluoromethoxy)phenyl]thiourea;1-[3-(4-piperidin-1-ylbutanoyl)-4-[4-(trifluoromethoxy)phenoxy]cyclohexyl]-3-[3-(trifluoromethoxy)phenyl]thiourea;1-[4-[2-(4-piperidin-1-ylbutanoyl)-4-(trifluoromethoxy)phenoxy]cyclohexyl]-3-[3-(trifluoromethoxy)phenyl]thiourea

1-[4-[3-[hydroxy-(2-piperidin-1-ylethylamino)methyl]-4-(trifluoromethoxy)phenoxy]cyclohexyl]-3-[3-(trifluoromethoxy)phenyl]thiourea;1-[3-[4-(4-methylpiperazin-1-yl)butanoyl]-4-[4-(trifluoromethoxy)phenoxy]cyclohexyl]-3-[3-(trifluoromethoxy)phenyl]thiourea;1-[3-(4-piperidin-1-ylbutanoyl)-4-[4-(trifluoromethoxy)phenoxy]cyclohexyl]-3-[3-(trifluoromethoxy)phenyl]thiourea;1-[4-[2-(4-piperidin-1-ylbutanoyl)-4-(trifluoromethoxy)phenoxy]cyclohexyl]-3-[3-(trifluoromethoxy)phenyl]thiourea (PubChem CID 157405086) has the molecular formula C119H142F24N14O16S4 and a molecular weight of 2608.75 g/mol. Its IUPAC name is 1-[4-[3-[hydroxy-(2-piperidin-1-ylethylamino)methyl]-4-(trifluoromethoxy)phenoxy]cyclohexyl]-3-[3-(trifluoromethoxy)phenyl]thiourea;1-[3-[4-(4-methylpiperazin-1-yl)butanoyl]-4-[4-(trifluoromethoxy)phenoxy]cyclohexyl]-3-[3-(trifluoromethoxy)phenyl]thiourea;1-[3-(4-piperidin-1-ylbutanoyl)-4-[4-(trifluoromethoxy)phenoxy]cyclohexyl]-3-[3-(trifluoromethoxy)phenyl]thiourea;1-[4-[2-(4-piperidin-1-ylbutanoyl)-4-(trifluoromethoxy)phenoxy]cyclohexyl]-3-[3-(trifluoromethoxy)phenyl]thiourea.

Molecular Properties

Compound Name1-[4-[3-[hydroxy-(2-piperidin-1-ylethylamino)methyl]-4-(trifluoromethoxy)phenoxy]cyclohexyl]-3-[3-(trifluoromethoxy)phenyl]thiourea;1-[3-[4-(4-methylpiperazin-1-yl)butanoyl]-4-[4-(trifluoromethoxy)phenoxy]cyclohexyl]-3-[3-(trifluoromethoxy)phenyl]thiourea;1-[3-(4-piperidin-1-ylbutanoyl)-4-[4-(trifluoromethoxy)phenoxy]cyclohexyl]-3-[3-(trifluoromethoxy)phenyl]thiourea;1-[4-[2-(4-piperidin-1-ylbutanoyl)-4-(trifluoromethoxy)phenoxy]cyclohexyl]-3-[3-(trifluoromethoxy)phenyl]thiourea
PubChem CID157405086
Molecular FormulaC119H142F24N14O16S4
Molecular Weight2608.75 g/mol
Exact Mass2606.92
IUPAC Name1-[4-[3-[hydroxy-(2-piperidin-1-ylethylamino)methyl]-4-(trifluoromethoxy)phenoxy]cyclohexyl]-3-[3-(trifluoromethoxy)phenyl]thiourea;1-[3-[4-(4-methylpiperazin-1-yl)butanoyl]-4-[4-(trifluoromethoxy)phenoxy]cyclohexyl]-3-[3-(trifluoromethoxy)phenyl]thiourea;1-[3-(4-piperidin-1-ylbutanoyl)-4-[4-(trifluoromethoxy)phenoxy]cyclohexyl]-3-[3-(trifluoromethoxy)phenyl]thiourea;1-[4-[2-(4-piperidin-1-ylbutanoyl)-4-(trifluoromethoxy)phenoxy]cyclohexyl]-3-[3-(trifluoromethoxy)phenyl]thiourea
SMILESCN1CCN(CCCC(=O)C2CC(NC(=S)Nc3cccc(OC(F)(F)F)c3)CCC2Oc2ccc(OC(F)(F)F)cc2)CC1.O=C(CCCN1CCCCC1)C1CC(NC(=S)Nc2cccc(OC(F)(F)F)c2)CCC1Oc1ccc(OC(F)(F)F)cc1.O=C(CCCN1CCCCC1)c1cc(OC(F)(F)F)ccc1OC1CCC(NC(=S)Nc2cccc(OC(F)(F)F)c2)CC1.OC(NCCN1CCCCC1)c1cc(OC2CCC(NC(=S)Nc3cccc(OC(F)(F)F)c3)CC2)ccc1OC(F)(F)F
InChIInChI=1S/C30H36F6N4O4S.2C30H35F6N3O4S.C29H36F6N4O4S/c1-39-14-16-40(17-15-39)13-3-6-26(41)25-19-21(38-28(45)37-20-4-2-5-24(18-20)44-30(34,35)36)7-12-27(25)42-22-8-10-23(11-9-22)43-29(31,32)33;31-29(32,33)42-23-12-10-22(11-13-23)41-27-14-9-21(19-25(27)26(40)8-5-17-39-15-2-1-3-16-39)38-28(44)37-20-6-4-7-24(18-20)43-30(34,35)36;31-29(32,33)42-23-7-4-6-21(18-23)38-28(44)37-20-9-11-22(12-10-20)41-27-14-13-24(43-30(34,35)36)19-25(27)26(40)8-5-17-39-15-2-1-3-16-39;30-28(31,32)42-23-6-4-5-20(17-23)38-27(44)37-19-7-9-21(10-8-19)41-22-11-12-25(43-29(33,34)35)24(18-22)26(40)36-13-16-39-14-2-1-3-15-39/h2,4-5,8-11,18,21,25,27H,3,6-7,12-17,19H2,1H3,(H2,37,38,45);4,6-7,10-13,18,21,25,27H,1-3,5,8-9,14-17,19H2,(H2,37,38,44);4,6-7,13-14,18-20,22H,1-3,5,8-12,15-17H2,(H2,37,38,44);4-6,11-12,17-19,21,26,36,40H,1-3,7-10,13-16H2,(H2,37,38,44)
InChIKeyBNPXVGFPYFMYBU-UHFFFAOYSA-N
XLogP27.04
TPSA306.67 Ų
H-Bond Donors10
H-Bond Acceptors26
Rotatable Bonds44
Heavy Atoms177
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002608.75
LogP ≤ 527.04
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-[4-[3-[hydroxy-(2-piperidin-1-ylethylamino)methyl]-4-(trifluoromethoxy)phenoxy]cyclohexyl]-3-[3-(trifluoromethoxy)phenyl]thiourea;1-[3-[4-(4-methylpiperazin-1-yl)butanoyl]-4-[4-(trifluoromethoxy)phenoxy]cyclohexyl]-3-[3-(trifluoromethoxy)phenyl]thiourea;1-[3-(4-piperidin-1-ylbutanoyl)-4-[4-(trifluoromethoxy)phenoxy]cyclohexyl]-3-[3-(trifluoromethoxy)phenyl]thiourea;1-[4-[2-(4-piperidin-1-ylbutanoyl)-4-(trifluoromethoxy)phenoxy]cyclohexyl]-3-[3-(trifluoromethoxy)phenyl]thiourea with MolForge

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Related Compounds

1-[3-[3-(4-piperidin-1-ylbutanoyl)-4-(trifluoromethoxy)phenoxy]cyclopentyl]-3-[3-(trifluoromethoxy)phenyl]urea
CID 159484984
5-(1,1-difluoroethoxy)-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-[3-[[3-(trifluoromethoxy)phenyl]carbamoylamino]cyclopentyl]oxybenzamide
CID 122660559
2-[4-[[3-(1,1-difluoroethoxy)phenyl]carbamothioylamino]cyclohexyl]oxy-5-(trifluoromethoxy)benzoic acid
CID 122660552
1-[3-[3-(1-hydroxyethylamino)-4-(trifluoromethoxy)phenoxy]cyclopentyl]-3-[3-(trifluoromethoxy)phenyl]thiourea
CID 144808226
N-propyl-2-(trifluoromethoxy)-5-[[3-[[3-(trifluoromethoxy)phenyl]carbamoylamino]cyclopentyl]methyl]benzamide
CID 122660585
1-[3-(azepan-1-yl)propyl]-3-(3-ethoxyphenyl)thiourea
CID 100616869
4-(propan-2-ylamino)-N-[3-(trifluoromethoxy)phenyl]butanamide
CID 60850049
4-(pentanoylamino)-N-[3-(trifluoromethoxy)phenyl]piperidine-1-carboxamide
CID 127145276
N-[3-(trifluoromethoxy)phenyl]cyclohexanecarboxamide
CID 52560778
1-[4-[4-(1,1-difluoroethoxy)phenoxy]cyclohexyl]-3-[3-(2,2,2-trifluoroethyl)phenyl]urea
CID 122660584
1-benzyl-N-[3-(trifluoromethoxy)phenyl]piperidine-3-carboxamide
CID 60563034
3-methyl-N-[3-[1-[(4-methylphenyl)methyl]piperidin-4-yl]oxyphenyl]-2-[4-(trifluoromethoxy)phenyl]benzamide
CID 59004310

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[hydroxy-(2-piperidin-1-ylethylamino)methyl]-4-(trifluoromethoxy)phenoxy]cyclohexyl]-3-[3-(trifluoromethoxy)phenyl]thiourea;1-[3-[4-(4-methylpiperazin-1-yl)butanoyl]-4-[4-(trifluoromethoxy)phenoxy]cyclohexyl]-3-[3-(trifluoromethoxy)phenyl]thiourea;1-[3-(4-piperidin-1-ylbutanoyl)-4-[4-(trifluoromethoxy)phenoxy]cyclohexyl]-3-[3-(trifluoromethoxy)phenyl]thiourea;1-[4-[2-(4-piperidin-1-ylbutanoyl)-4-(trifluoromethoxy)phenoxy]cyclohexyl]-3-[3-(trifluoromethoxy)phenyl]thiourea?
The IUPAC name of 1-[4-[3-[hydroxy-(2-piperidin-1-ylethylamino)methyl]-4-(trifluoromethoxy)phenoxy]cyclohexyl]-3-[3-(trifluoromethoxy)phenyl]thiourea;1-[3-[4-(4-methylpiperazin-1-yl)butanoyl]-4-[4-(trifluoromethoxy)phenoxy]cyclohexyl]-3-[3-(trifluoromethoxy)phenyl]thiourea;1-[3-(4-piperidin-1-ylbutanoyl)-4-[4-(trifluoromethoxy)phenoxy]cyclohexyl]-3-[3-(trifluoromethoxy)phenyl]thiourea;1-[4-[2-(4-piperidin-1-ylbutanoyl)-4-(trifluoromethoxy)phenoxy]cyclohexyl]-3-[3-(trifluoromethoxy)phenyl]thiourea (CID 157405086) is 1-[4-[3-[hydroxy-(2-piperidin-1-ylethylamino)methyl]-4-(trifluoromethoxy)phenoxy]cyclohexyl]-3-[3-(trifluoromethoxy)phenyl]thiourea;1-[3-[4-(4-methylpiperazin-1-yl)butanoyl]-4-[4-(trifluoromethoxy)phenoxy]cyclohexyl]-3-[3-(trifluoromethoxy)phenyl]thiourea;1-[3-(4-piperidin-1-ylbutanoyl)-4-[4-(trifluoromethoxy)phenoxy]cyclohexyl]-3-[3-(trifluoromethoxy)phenyl]thiourea;1-[4-[2-(4-piperidin-1-ylbutanoyl)-4-(trifluoromethoxy)phenoxy]cyclohexyl]-3-[3-(trifluoromethoxy)phenyl]thiourea.
What is the SMILES notation for 1-[4-[3-[hydroxy-(2-piperidin-1-ylethylamino)methyl]-4-(trifluoromethoxy)phenoxy]cyclohexyl]-3-[3-(trifluoromethoxy)phenyl]thiourea;1-[3-[4-(4-methylpiperazin-1-yl)butanoyl]-4-[4-(trifluoromethoxy)phenoxy]cyclohexyl]-3-[3-(trifluoromethoxy)phenyl]thiourea;1-[3-(4-piperidin-1-ylbutanoyl)-4-[4-(trifluoromethoxy)phenoxy]cyclohexyl]-3-[3-(trifluoromethoxy)phenyl]thiourea;1-[4-[2-(4-piperidin-1-ylbutanoyl)-4-(trifluoromethoxy)phenoxy]cyclohexyl]-3-[3-(trifluoromethoxy)phenyl]thiourea?
The canonical SMILES for 1-[4-[3-[hydroxy-(2-piperidin-1-ylethylamino)methyl]-4-(trifluoromethoxy)phenoxy]cyclohexyl]-3-[3-(trifluoromethoxy)phenyl]thiourea;1-[3-[4-(4-methylpiperazin-1-yl)butanoyl]-4-[4-(trifluoromethoxy)phenoxy]cyclohexyl]-3-[3-(trifluoromethoxy)phenyl]thiourea;1-[3-(4-piperidin-1-ylbutanoyl)-4-[4-(trifluoromethoxy)phenoxy]cyclohexyl]-3-[3-(trifluoromethoxy)phenyl]thiourea;1-[4-[2-(4-piperidin-1-ylbutanoyl)-4-(trifluoromethoxy)phenoxy]cyclohexyl]-3-[3-(trifluoromethoxy)phenyl]thiourea is CN1CCN(CCCC(=O)C2CC(NC(=S)Nc3cccc(OC(F)(F)F)c3)CCC2Oc2ccc(OC(F)(F)F)cc2)CC1.O=C(CCCN1CCCCC1)C1CC(NC(=S)Nc2cccc(OC(F)(F)F)c2)CCC1Oc1ccc(OC(F)(F)F)cc1.O=C(CCCN1CCCCC1)c1cc(OC(F)(F)F)ccc1OC1CCC(NC(=S)Nc2cccc(OC(F)(F)F)c2)CC1.OC(NCCN1CCCCC1)c1cc(OC2CCC(NC(=S)Nc3cccc(OC(F)(F)F)c3)CC2)ccc1OC(F)(F)F.
What is the InChIKey of 1-[4-[3-[hydroxy-(2-piperidin-1-ylethylamino)methyl]-4-(trifluoromethoxy)phenoxy]cyclohexyl]-3-[3-(trifluoromethoxy)phenyl]thiourea;1-[3-[4-(4-methylpiperazin-1-yl)butanoyl]-4-[4-(trifluoromethoxy)phenoxy]cyclohexyl]-3-[3-(trifluoromethoxy)phenyl]thiourea;1-[3-(4-piperidin-1-ylbutanoyl)-4-[4-(trifluoromethoxy)phenoxy]cyclohexyl]-3-[3-(trifluoromethoxy)phenyl]thiourea;1-[4-[2-(4-piperidin-1-ylbutanoyl)-4-(trifluoromethoxy)phenoxy]cyclohexyl]-3-[3-(trifluoromethoxy)phenyl]thiourea?
The InChIKey is BNPXVGFPYFMYBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F6N4O4S.2C30H35F6N3O4S.C29H36F6N4O4S/c1-39-14-16-40(17-15-39)13-3-6-26(41)25-19-21(38-28(45)37-20-4-2-5-24(18-20)44-30(34,35)36)7-12-27(25)42-22-8-10-23(11-9-22)43-29(31,32)33;31-29(32,33)42-23-12-10-22(11-13-23)41-27-14-9-21(19-25(27)26(40)8-5-17-39-15-2-1-3-16-39)38-28(44)37-20-6-4-7-24(18-20)43-30(34,35)36;31-29(32,33)42-23-7-4-6-21(18-23)38-28(44)37-20-9-11-22(12-10-20)41-27-14-13-24(43-30(34,35)36)19-25(27)26(40)8-5-17-39-15-2-1-3-16-39;30-28(31,32)42-23-6-4-5-20(17-23)38-27(44)37-19-7-9-21(10-8-19)41-22-11-12-25(43-29(33,34)35)24(18-22)26(40)36-13-16-39-14-2-1-3-15-39/h2,4-5,8-11,18,21,25,27H,3,6-7,12-17,19H2,1H3,(H2,37,38,45);4,6-7,10-13,18,21,25,27H,1-3,5,8-9,14-17,19H2,(H2,37,38,44);4,6-7,13-14,18-20,22H,1-3,5,8-12,15-17H2,(H2,37,38,44);4-6,11-12,17-19,21,26,36,40H,1-3,7-10,13-16H2,(H2,37,38,44).
What are the key properties of 1-[4-[3-[hydroxy-(2-piperidin-1-ylethylamino)methyl]-4-(trifluoromethoxy)phenoxy]cyclohexyl]-3-[3-(trifluoromethoxy)phenyl]thiourea;1-[3-[4-(4-methylpiperazin-1-yl)butanoyl]-4-[4-(trifluoromethoxy)phenoxy]cyclohexyl]-3-[3-(trifluoromethoxy)phenyl]thiourea;1-[3-(4-piperidin-1-ylbutanoyl)-4-[4-(trifluoromethoxy)phenoxy]cyclohexyl]-3-[3-(trifluoromethoxy)phenyl]thiourea;1-[4-[2-(4-piperidin-1-ylbutanoyl)-4-(trifluoromethoxy)phenoxy]cyclohexyl]-3-[3-(trifluoromethoxy)phenyl]thiourea?
1-[4-[3-[hydroxy-(2-piperidin-1-ylethylamino)methyl]-4-(trifluoromethoxy)phenoxy]cyclohexyl]-3-[3-(trifluoromethoxy)phenyl]thiourea;1-[3-[4-(4-methylpiperazin-1-yl)butanoyl]-4-[4-(trifluoromethoxy)phenoxy]cyclohexyl]-3-[3-(trifluoromethoxy)phenyl]thiourea;1-[3-(4-piperidin-1-ylbutanoyl)-4-[4-(trifluoromethoxy)phenoxy]cyclohexyl]-3-[3-(trifluoromethoxy)phenyl]thiourea;1-[4-[2-(4-piperidin-1-ylbutanoyl)-4-(trifluoromethoxy)phenoxy]cyclohexyl]-3-[3-(trifluoromethoxy)phenyl]thiourea has a molecular weight of 2608.75 g/mol, XLogP of 27.04, 44 rotatable bonds, 10 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[hydroxy-(2-piperidin-1-ylethylamino)methyl]-4-(trifluoromethoxy)phenoxy]cyclohexyl]-3-[3-(trifluoromethoxy)phenyl]thiourea;1-[3-[4-(4-methylpiperazin-1-yl)butanoyl]-4-[4-(trifluoromethoxy)phenoxy]cyclohexyl]-3-[3-(trifluoromethoxy)phenyl]thiourea;1-[3-(4-piperidin-1-ylbutanoyl)-4-[4-(trifluoromethoxy)phenoxy]cyclohexyl]-3-[3-(trifluoromethoxy)phenyl]thiourea;1-[4-[2-(4-piperidin-1-ylbutanoyl)-4-(trifluoromethoxy)phenoxy]cyclohexyl]-3-[3-(trifluoromethoxy)phenyl]thiourea is sourced from PubChem (CID 157405086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).