1-benzyl-1-[1-(1-cyclohexylethyl)piperidin-4-yl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea;1-benzyl-3-[3-(1,1-difluoroethyl)-5-fluorophenyl]-1-[1-(3-methylsulfanylbutyl)piperidin-4-yl]urea;1-benzyl-3-[3-(1,1-difluoroethyl)-5-fluorophenyl]-1-(1-pentylpiperidin-4-yl)urea

C80H103F10N9O3S — CID 160696129

IUPAC1-benzyl-1-[1-(1-cyclohexylethyl)piperidin-4-yl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea;1-benzyl-3-[3-(1,1-difluoroethyl)-5-fluorophenyl]-1-[1-(3-methylsulfanylbutyl)piperidin-4-yl]urea;1-benzyl-3-[3-(1,1-difluoroethyl)-5-fluorophenyl]-1-(1-pentylpiperidin-4-yl)urea
SMILESCC(C1CCCCC1)N1CCC(N(Cc2ccccc2)C(=O)Nc2cc(F)cc(C(F)(F)F)c2)CC1.CCCCCN1CCC(N(Cc2ccccc2)C(=O)Nc2cc(F)cc(C(C)(F)F)c2)CC1.CSC(C)CCN1CCC(N(Cc2ccccc2)C(=O)Nc2cc(F)cc(C(C)(F)F)c2)CC1
InChIInChI=1S/C28H35F4N3O.C26H34F3N3OS.C26H34F3N3O/c1-20(22-10-6-3-7-11-22)34-14-12-26(13-15-34)35(19-21-8-4-2-5-9-21)27(36)33-25-17-23(28(30,31)32)16-24(29)18-25;1-19(34-3)9-12-31-13-10-24(11-14-31)32(18-20-7-5-4-6-8-20)25(33)30-23-16-21(26(2,28)29)15-22(27)17-23;1-3-4-8-13-31-14-11-24(12-15-31)32(19-20-9-6-5-7-10-20)25(33)30-23-17-21(26(2,28)29)16-22(27)18-23/h2,4-5,8-9,16-18,20,22,26H,3,6-7,10-15,19H2,1H3,(H,33,36);4-8,15-17,19,24H,9-14,18H2,1-3H3,(H,30,33);5-7,9-10,16-18,24H,3-4,8,11-15,19H2,1-2H3,(H,30,33)
InChIKeyRQAFXTRTIHAMOV-UHFFFAOYSA-N
MW1460.81 g/mol
LogP20.52
Rot. Bonds24

About 1-benzyl-1-[1-(1-cyclohexylethyl)piperidin-4-yl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea;1-benzyl-3-[3-(1,1-difluoroethyl)-5-fluorophenyl]-1-[1-(3-methylsulfanylbutyl)piperidin-4-yl]urea;1-benzyl-3-[3-(1,1-difluoroethyl)-5-fluorophenyl]-1-(1-pentylpiperidin-4-yl)urea

1-benzyl-1-[1-(1-cyclohexylethyl)piperidin-4-yl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea;1-benzyl-3-[3-(1,1-difluoroethyl)-5-fluorophenyl]-1-[1-(3-methylsulfanylbutyl)piperidin-4-yl]urea;1-benzyl-3-[3-(1,1-difluoroethyl)-5-fluorophenyl]-1-(1-pentylpiperidin-4-yl)urea (PubChem CID 160696129) has the molecular formula C80H103F10N9O3S and a molecular weight of 1460.81 g/mol. Its IUPAC name is 1-benzyl-1-[1-(1-cyclohexylethyl)piperidin-4-yl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea;1-benzyl-3-[3-(1,1-difluoroethyl)-5-fluorophenyl]-1-[1-(3-methylsulfanylbutyl)piperidin-4-yl]urea;1-benzyl-3-[3-(1,1-difluoroethyl)-5-fluorophenyl]-1-(1-pentylpiperidin-4-yl)urea.

Molecular Properties

Compound Name1-benzyl-1-[1-(1-cyclohexylethyl)piperidin-4-yl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea;1-benzyl-3-[3-(1,1-difluoroethyl)-5-fluorophenyl]-1-[1-(3-methylsulfanylbutyl)piperidin-4-yl]urea;1-benzyl-3-[3-(1,1-difluoroethyl)-5-fluorophenyl]-1-(1-pentylpiperidin-4-yl)urea
PubChem CID160696129
Molecular FormulaC80H103F10N9O3S
Molecular Weight1460.81 g/mol
Exact Mass1459.77
IUPAC Name1-benzyl-1-[1-(1-cyclohexylethyl)piperidin-4-yl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea;1-benzyl-3-[3-(1,1-difluoroethyl)-5-fluorophenyl]-1-[1-(3-methylsulfanylbutyl)piperidin-4-yl]urea;1-benzyl-3-[3-(1,1-difluoroethyl)-5-fluorophenyl]-1-(1-pentylpiperidin-4-yl)urea
SMILESCC(C1CCCCC1)N1CCC(N(Cc2ccccc2)C(=O)Nc2cc(F)cc(C(F)(F)F)c2)CC1.CCCCCN1CCC(N(Cc2ccccc2)C(=O)Nc2cc(F)cc(C(C)(F)F)c2)CC1.CSC(C)CCN1CCC(N(Cc2ccccc2)C(=O)Nc2cc(F)cc(C(C)(F)F)c2)CC1
InChIInChI=1S/C28H35F4N3O.C26H34F3N3OS.C26H34F3N3O/c1-20(22-10-6-3-7-11-22)34-14-12-26(13-15-34)35(19-21-8-4-2-5-9-21)27(36)33-25-17-23(28(30,31)32)16-24(29)18-25;1-19(34-3)9-12-31-13-10-24(11-14-31)32(18-20-7-5-4-6-8-20)25(33)30-23-16-21(26(2,28)29)15-22(27)17-23;1-3-4-8-13-31-14-11-24(12-15-31)32(19-20-9-6-5-7-10-20)25(33)30-23-17-21(26(2,28)29)16-22(27)18-23/h2,4-5,8-9,16-18,20,22,26H,3,6-7,10-15,19H2,1H3,(H,33,36);4-8,15-17,19,24H,9-14,18H2,1-3H3,(H,30,33);5-7,9-10,16-18,24H,3-4,8,11-15,19H2,1-2H3,(H,30,33)
InChIKeyRQAFXTRTIHAMOV-UHFFFAOYSA-N
XLogP20.52
TPSA106.74 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds24
Heavy Atoms103
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001460.81
LogP ≤ 520.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-benzyl-1-[1-(1-cyclohexylethyl)piperidin-4-yl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea;1-benzyl-3-[3-(1,1-difluoroethyl)-5-fluorophenyl]-1-[1-(3-methylsulfanylbutyl)piperidin-4-yl]urea;1-benzyl-3-[3-(1,1-difluoroethyl)-5-fluorophenyl]-1-(1-pentylpiperidin-4-yl)urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-[1-(1-cyclohexylethyl)piperidin-4-yl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea;1-benzyl-3-[3-(1,1-difluoroethyl)-5-fluorophenyl]-1-[1-(3-methylsulfanylbutyl)piperidin-4-yl]urea;1-benzyl-3-[3-(1,1-difluoroethyl)-5-fluorophenyl]-1-(1-pentylpiperidin-4-yl)urea?
The IUPAC name of 1-benzyl-1-[1-(1-cyclohexylethyl)piperidin-4-yl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea;1-benzyl-3-[3-(1,1-difluoroethyl)-5-fluorophenyl]-1-[1-(3-methylsulfanylbutyl)piperidin-4-yl]urea;1-benzyl-3-[3-(1,1-difluoroethyl)-5-fluorophenyl]-1-(1-pentylpiperidin-4-yl)urea (CID 160696129) is 1-benzyl-1-[1-(1-cyclohexylethyl)piperidin-4-yl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea;1-benzyl-3-[3-(1,1-difluoroethyl)-5-fluorophenyl]-1-[1-(3-methylsulfanylbutyl)piperidin-4-yl]urea;1-benzyl-3-[3-(1,1-difluoroethyl)-5-fluorophenyl]-1-(1-pentylpiperidin-4-yl)urea.
What is the SMILES notation for 1-benzyl-1-[1-(1-cyclohexylethyl)piperidin-4-yl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea;1-benzyl-3-[3-(1,1-difluoroethyl)-5-fluorophenyl]-1-[1-(3-methylsulfanylbutyl)piperidin-4-yl]urea;1-benzyl-3-[3-(1,1-difluoroethyl)-5-fluorophenyl]-1-(1-pentylpiperidin-4-yl)urea?
The canonical SMILES for 1-benzyl-1-[1-(1-cyclohexylethyl)piperidin-4-yl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea;1-benzyl-3-[3-(1,1-difluoroethyl)-5-fluorophenyl]-1-[1-(3-methylsulfanylbutyl)piperidin-4-yl]urea;1-benzyl-3-[3-(1,1-difluoroethyl)-5-fluorophenyl]-1-(1-pentylpiperidin-4-yl)urea is CC(C1CCCCC1)N1CCC(N(Cc2ccccc2)C(=O)Nc2cc(F)cc(C(F)(F)F)c2)CC1.CCCCCN1CCC(N(Cc2ccccc2)C(=O)Nc2cc(F)cc(C(C)(F)F)c2)CC1.CSC(C)CCN1CCC(N(Cc2ccccc2)C(=O)Nc2cc(F)cc(C(C)(F)F)c2)CC1.
What is the InChIKey of 1-benzyl-1-[1-(1-cyclohexylethyl)piperidin-4-yl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea;1-benzyl-3-[3-(1,1-difluoroethyl)-5-fluorophenyl]-1-[1-(3-methylsulfanylbutyl)piperidin-4-yl]urea;1-benzyl-3-[3-(1,1-difluoroethyl)-5-fluorophenyl]-1-(1-pentylpiperidin-4-yl)urea?
The InChIKey is RQAFXTRTIHAMOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35F4N3O.C26H34F3N3OS.C26H34F3N3O/c1-20(22-10-6-3-7-11-22)34-14-12-26(13-15-34)35(19-21-8-4-2-5-9-21)27(36)33-25-17-23(28(30,31)32)16-24(29)18-25;1-19(34-3)9-12-31-13-10-24(11-14-31)32(18-20-7-5-4-6-8-20)25(33)30-23-16-21(26(2,28)29)15-22(27)17-23;1-3-4-8-13-31-14-11-24(12-15-31)32(19-20-9-6-5-7-10-20)25(33)30-23-17-21(26(2,28)29)16-22(27)18-23/h2,4-5,8-9,16-18,20,22,26H,3,6-7,10-15,19H2,1H3,(H,33,36);4-8,15-17,19,24H,9-14,18H2,1-3H3,(H,30,33);5-7,9-10,16-18,24H,3-4,8,11-15,19H2,1-2H3,(H,30,33).
What are the key properties of 1-benzyl-1-[1-(1-cyclohexylethyl)piperidin-4-yl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea;1-benzyl-3-[3-(1,1-difluoroethyl)-5-fluorophenyl]-1-[1-(3-methylsulfanylbutyl)piperidin-4-yl]urea;1-benzyl-3-[3-(1,1-difluoroethyl)-5-fluorophenyl]-1-(1-pentylpiperidin-4-yl)urea?
1-benzyl-1-[1-(1-cyclohexylethyl)piperidin-4-yl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea;1-benzyl-3-[3-(1,1-difluoroethyl)-5-fluorophenyl]-1-[1-(3-methylsulfanylbutyl)piperidin-4-yl]urea;1-benzyl-3-[3-(1,1-difluoroethyl)-5-fluorophenyl]-1-(1-pentylpiperidin-4-yl)urea has a molecular weight of 1460.81 g/mol, XLogP of 20.52, 24 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-[1-(1-cyclohexylethyl)piperidin-4-yl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea;1-benzyl-3-[3-(1,1-difluoroethyl)-5-fluorophenyl]-1-[1-(3-methylsulfanylbutyl)piperidin-4-yl]urea;1-benzyl-3-[3-(1,1-difluoroethyl)-5-fluorophenyl]-1-(1-pentylpiperidin-4-yl)urea is sourced from PubChem (CID 160696129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).