1-[2-(4-cyclohexylpiperazin-1-yl)-2-(2-methoxyphenyl)ethyl]-3-(4-fluorophenyl)urea;N,N-dimethyl-4-[5-(4-phenylpiperazin-1-yl)-5-[4-(trifluoromethyl)phenyl]pentyl]aniline;2-(2-methoxyphenyl)-N-[2-(2-methoxyphenyl)-2-(4-phenylpiperazin-1-yl)ethyl]acetamide;molecular hydrogen

C84H110F4N10O5 — CID 157232024

IUPAC1-[2-(4-cyclohexylpiperazin-1-yl)-2-(2-methoxyphenyl)ethyl]-3-(4-fluorophenyl)urea;N,N-dimethyl-4-[5-(4-phenylpiperazin-1-yl)-5-[4-(trifluoromethyl)phenyl]pentyl]aniline;2-(2-methoxyphenyl)-N-[2-(2-methoxyphenyl)-2-(4-phenylpiperazin-1-yl)ethyl]acetamide;molecular hydrogen
SMILESCN(C)c1ccc(CCCCC(c2ccc(C(F)(F)F)cc2)N2CCN(c3ccccc3)CC2)cc1.COc1ccccc1C(CNC(=O)Nc1ccc(F)cc1)N1CCN(C2CCCCC2)CC1.COc1ccccc1CC(=O)NCC(c1ccccc1OC)N1CCN(c2ccccc2)CC1.[H][H].[H][H].[H][H]
InChIInChI=1S/C30H36F3N3.C28H33N3O3.C26H35FN4O2.3H2/c1-34(2)27-18-12-24(13-19-27)8-6-7-11-29(25-14-16-26(17-15-25)30(31,32)33)36-22-20-35(21-23-36)28-9-4-3-5-10-28;1-33-26-14-8-6-10-22(26)20-28(32)29-21-25(24-13-7-9-15-27(24)34-2)31-18-16-30(17-19-31)23-11-4-3-5-12-23;1-33-25-10-6-5-9-23(25)24(19-28-26(32)29-21-13-11-20(27)12-14-21)31-17-15-30(16-18-31)22-7-3-2-4-8-22;;;/h3-5,9-10,12-19,29H,6-8,11,20-23H2,1-2H3;3-15,25H,16-21H2,1-2H3,(H,29,32);5-6,9-14,22,24H,2-4,7-8,15-19H2,1H3,(H2,28,29,32);3*1H
InChIKeyAUFFQBFZULQZIV-UHFFFAOYSA-N
MW1415.86 g/mol
LogP16.36
Rot. Bonds25

About 1-[2-(4-cyclohexylpiperazin-1-yl)-2-(2-methoxyphenyl)ethyl]-3-(4-fluorophenyl)urea;N,N-dimethyl-4-[5-(4-phenylpiperazin-1-yl)-5-[4-(trifluoromethyl)phenyl]pentyl]aniline;2-(2-methoxyphenyl)-N-[2-(2-methoxyphenyl)-2-(4-phenylpiperazin-1-yl)ethyl]acetamide;molecular hydrogen

1-[2-(4-cyclohexylpiperazin-1-yl)-2-(2-methoxyphenyl)ethyl]-3-(4-fluorophenyl)urea;N,N-dimethyl-4-[5-(4-phenylpiperazin-1-yl)-5-[4-(trifluoromethyl)phenyl]pentyl]aniline;2-(2-methoxyphenyl)-N-[2-(2-methoxyphenyl)-2-(4-phenylpiperazin-1-yl)ethyl]acetamide;molecular hydrogen (PubChem CID 157232024) has the molecular formula C84H110F4N10O5 and a molecular weight of 1415.86 g/mol. Its IUPAC name is 1-[2-(4-cyclohexylpiperazin-1-yl)-2-(2-methoxyphenyl)ethyl]-3-(4-fluorophenyl)urea;N,N-dimethyl-4-[5-(4-phenylpiperazin-1-yl)-5-[4-(trifluoromethyl)phenyl]pentyl]aniline;2-(2-methoxyphenyl)-N-[2-(2-methoxyphenyl)-2-(4-phenylpiperazin-1-yl)ethyl]acetamide;molecular hydrogen.

Molecular Properties

Compound Name1-[2-(4-cyclohexylpiperazin-1-yl)-2-(2-methoxyphenyl)ethyl]-3-(4-fluorophenyl)urea;N,N-dimethyl-4-[5-(4-phenylpiperazin-1-yl)-5-[4-(trifluoromethyl)phenyl]pentyl]aniline;2-(2-methoxyphenyl)-N-[2-(2-methoxyphenyl)-2-(4-phenylpiperazin-1-yl)ethyl]acetamide;molecular hydrogen
PubChem CID157232024
Molecular FormulaC84H110F4N10O5
Molecular Weight1415.86 g/mol
Exact Mass1414.86
IUPAC Name1-[2-(4-cyclohexylpiperazin-1-yl)-2-(2-methoxyphenyl)ethyl]-3-(4-fluorophenyl)urea;N,N-dimethyl-4-[5-(4-phenylpiperazin-1-yl)-5-[4-(trifluoromethyl)phenyl]pentyl]aniline;2-(2-methoxyphenyl)-N-[2-(2-methoxyphenyl)-2-(4-phenylpiperazin-1-yl)ethyl]acetamide;molecular hydrogen
SMILESCN(C)c1ccc(CCCCC(c2ccc(C(F)(F)F)cc2)N2CCN(c3ccccc3)CC2)cc1.COc1ccccc1C(CNC(=O)Nc1ccc(F)cc1)N1CCN(C2CCCCC2)CC1.COc1ccccc1CC(=O)NCC(c1ccccc1OC)N1CCN(c2ccccc2)CC1.[H][H].[H][H].[H][H]
InChIInChI=1S/C30H36F3N3.C28H33N3O3.C26H35FN4O2.3H2/c1-34(2)27-18-12-24(13-19-27)8-6-7-11-29(25-14-16-26(17-15-25)30(31,32)33)36-22-20-35(21-23-36)28-9-4-3-5-10-28;1-33-26-14-8-6-10-22(26)20-28(32)29-21-25(24-13-7-9-15-27(24)34-2)31-18-16-30(17-19-31)23-11-4-3-5-12-23;1-33-25-10-6-5-9-23(25)24(19-28-26(32)29-21-13-11-20(27)12-14-21)31-17-15-30(16-18-31)22-7-3-2-4-8-22;;;/h3-5,9-10,12-19,29H,6-8,11,20-23H2,1-2H3;3-15,25H,16-21H2,1-2H3,(H,29,32);5-6,9-14,22,24H,2-4,7-8,15-19H2,1H3,(H2,28,29,32);3*1H
InChIKeyAUFFQBFZULQZIV-UHFFFAOYSA-N
XLogP16.36
TPSA120.60 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds25
Heavy Atoms103
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001415.86
LogP ≤ 516.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[2-(4-cyclohexylpiperazin-1-yl)-2-(2-methoxyphenyl)ethyl]-3-(4-fluorophenyl)urea;N,N-dimethyl-4-[5-(4-phenylpiperazin-1-yl)-5-[4-(trifluoromethyl)phenyl]pentyl]aniline;2-(2-methoxyphenyl)-N-[2-(2-methoxyphenyl)-2-(4-phenylpiperazin-1-yl)ethyl]acetamide;molecular hydrogen with MolForge

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Related Compounds

(2S)-3-(3,5-difluorophenyl)-2-[[2-[4-[2-[[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-oxopiperazin-1-yl]acetyl]amino]-N-(4-methoxyphenyl)-N-methylpropanamide
CID 168293829
1-[(3R)-1-[4-(2-methoxyphenyl)phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 129226941
(2S)-3-(3,5-difluorophenyl)-2-[[2-[3-[2-[[(1S)-1-[(3,5-difluorophenyl)methyl]-2-(4-methoxy-N-methyl-anilino)-2-oxo-ethyl]amino]-2-oxo-ethyl]phenyl]acetyl]amino]-N-(4-methoxyphenyl)-N-methyl-propanamide
CID 122647403
1-[(3R,4R)-4-[4-(3,5-difluorophenyl)phenyl]-1-[3-(3-methoxyphenyl)propanoyl]piperidin-3-yl]-3-(3-methoxyphenyl)urea
CID 25115509
(2S)-N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-[(4-methoxyphenyl)carbamoylamino]piperidin-1-yl]-N-methyl-2-phenylacetamide
CID 59118632
N-[4-[[4-(2-acetamidoacetyl)piperazin-1-yl]methyl]phenyl]-4-[5-(cyclohexylcarbamoylamino)-2-(trifluoromethoxy)phenyl]benzamide
CID 68841040
(2R)-2-[[1-(4-ethyl-3-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-(4-fluorophenyl)-2-phenylacetamide
CID 70293493
N-[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]-4-[5-(cyclohexylcarbamoylamino)-2-(trifluoromethoxy)phenyl]benzamide
CID 71147873
4-(1-butylpiperidin-4-yl)oxy-N-[4-[4-(pentan-3-ylcarbamoylamino)phenoxy]-3-(trifluoromethyl)phenyl]benzamide;4-(1-butylpiperidin-4-yl)oxy-N-[4-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]phenyl]benzamide
CID 87714098
1-[5-[4-(2-Fluorophenyl)-4-hydroxypiperidine-1-carbonyl]-2-methylphenyl]-3-propan-2-ylurea;1-[5-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-2-methylphenyl]-3-propan-2-ylurea;1-[5-[4-(2-methoxyphenyl)piperidine-1-carbonyl]-2-methylphenyl]-3-propan-2-ylurea
CID 87728054
1-[(3S)-1-[4-(2-methoxyphenyl)phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 129226609
1-[(3R)-1-[4-(4-fluoro-2-methoxyphenyl)phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 129227181

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-cyclohexylpiperazin-1-yl)-2-(2-methoxyphenyl)ethyl]-3-(4-fluorophenyl)urea;N,N-dimethyl-4-[5-(4-phenylpiperazin-1-yl)-5-[4-(trifluoromethyl)phenyl]pentyl]aniline;2-(2-methoxyphenyl)-N-[2-(2-methoxyphenyl)-2-(4-phenylpiperazin-1-yl)ethyl]acetamide;molecular hydrogen?
The IUPAC name of 1-[2-(4-cyclohexylpiperazin-1-yl)-2-(2-methoxyphenyl)ethyl]-3-(4-fluorophenyl)urea;N,N-dimethyl-4-[5-(4-phenylpiperazin-1-yl)-5-[4-(trifluoromethyl)phenyl]pentyl]aniline;2-(2-methoxyphenyl)-N-[2-(2-methoxyphenyl)-2-(4-phenylpiperazin-1-yl)ethyl]acetamide;molecular hydrogen (CID 157232024) is 1-[2-(4-cyclohexylpiperazin-1-yl)-2-(2-methoxyphenyl)ethyl]-3-(4-fluorophenyl)urea;N,N-dimethyl-4-[5-(4-phenylpiperazin-1-yl)-5-[4-(trifluoromethyl)phenyl]pentyl]aniline;2-(2-methoxyphenyl)-N-[2-(2-methoxyphenyl)-2-(4-phenylpiperazin-1-yl)ethyl]acetamide;molecular hydrogen.
What is the SMILES notation for 1-[2-(4-cyclohexylpiperazin-1-yl)-2-(2-methoxyphenyl)ethyl]-3-(4-fluorophenyl)urea;N,N-dimethyl-4-[5-(4-phenylpiperazin-1-yl)-5-[4-(trifluoromethyl)phenyl]pentyl]aniline;2-(2-methoxyphenyl)-N-[2-(2-methoxyphenyl)-2-(4-phenylpiperazin-1-yl)ethyl]acetamide;molecular hydrogen?
The canonical SMILES for 1-[2-(4-cyclohexylpiperazin-1-yl)-2-(2-methoxyphenyl)ethyl]-3-(4-fluorophenyl)urea;N,N-dimethyl-4-[5-(4-phenylpiperazin-1-yl)-5-[4-(trifluoromethyl)phenyl]pentyl]aniline;2-(2-methoxyphenyl)-N-[2-(2-methoxyphenyl)-2-(4-phenylpiperazin-1-yl)ethyl]acetamide;molecular hydrogen is CN(C)c1ccc(CCCCC(c2ccc(C(F)(F)F)cc2)N2CCN(c3ccccc3)CC2)cc1.COc1ccccc1C(CNC(=O)Nc1ccc(F)cc1)N1CCN(C2CCCCC2)CC1.COc1ccccc1CC(=O)NCC(c1ccccc1OC)N1CCN(c2ccccc2)CC1.[H][H].[H][H].[H][H].
What is the InChIKey of 1-[2-(4-cyclohexylpiperazin-1-yl)-2-(2-methoxyphenyl)ethyl]-3-(4-fluorophenyl)urea;N,N-dimethyl-4-[5-(4-phenylpiperazin-1-yl)-5-[4-(trifluoromethyl)phenyl]pentyl]aniline;2-(2-methoxyphenyl)-N-[2-(2-methoxyphenyl)-2-(4-phenylpiperazin-1-yl)ethyl]acetamide;molecular hydrogen?
The InChIKey is AUFFQBFZULQZIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F3N3.C28H33N3O3.C26H35FN4O2.3H2/c1-34(2)27-18-12-24(13-19-27)8-6-7-11-29(25-14-16-26(17-15-25)30(31,32)33)36-22-20-35(21-23-36)28-9-4-3-5-10-28;1-33-26-14-8-6-10-22(26)20-28(32)29-21-25(24-13-7-9-15-27(24)34-2)31-18-16-30(17-19-31)23-11-4-3-5-12-23;1-33-25-10-6-5-9-23(25)24(19-28-26(32)29-21-13-11-20(27)12-14-21)31-17-15-30(16-18-31)22-7-3-2-4-8-22;;;/h3-5,9-10,12-19,29H,6-8,11,20-23H2,1-2H3;3-15,25H,16-21H2,1-2H3,(H,29,32);5-6,9-14,22,24H,2-4,7-8,15-19H2,1H3,(H2,28,29,32);3*1H.
What are the key properties of 1-[2-(4-cyclohexylpiperazin-1-yl)-2-(2-methoxyphenyl)ethyl]-3-(4-fluorophenyl)urea;N,N-dimethyl-4-[5-(4-phenylpiperazin-1-yl)-5-[4-(trifluoromethyl)phenyl]pentyl]aniline;2-(2-methoxyphenyl)-N-[2-(2-methoxyphenyl)-2-(4-phenylpiperazin-1-yl)ethyl]acetamide;molecular hydrogen?
1-[2-(4-cyclohexylpiperazin-1-yl)-2-(2-methoxyphenyl)ethyl]-3-(4-fluorophenyl)urea;N,N-dimethyl-4-[5-(4-phenylpiperazin-1-yl)-5-[4-(trifluoromethyl)phenyl]pentyl]aniline;2-(2-methoxyphenyl)-N-[2-(2-methoxyphenyl)-2-(4-phenylpiperazin-1-yl)ethyl]acetamide;molecular hydrogen has a molecular weight of 1415.86 g/mol, XLogP of 16.36, 25 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-cyclohexylpiperazin-1-yl)-2-(2-methoxyphenyl)ethyl]-3-(4-fluorophenyl)urea;N,N-dimethyl-4-[5-(4-phenylpiperazin-1-yl)-5-[4-(trifluoromethyl)phenyl]pentyl]aniline;2-(2-methoxyphenyl)-N-[2-(2-methoxyphenyl)-2-(4-phenylpiperazin-1-yl)ethyl]acetamide;molecular hydrogen is sourced from PubChem (CID 157232024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).