1-benzyl-3-(5-chloro-2-fluorophenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea;1-benzyl-3-(2-fluoro-4-methylphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea;1-benzyl-3-(4-methoxyphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea;2-(1-butylpiperidin-4-yl)-3-phenyl-N-[3-(trifluoromethyl)phenyl]propanamide

C99H131ClF5N11O5 — CID 159358655

IUPAC1-benzyl-3-(5-chloro-2-fluorophenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea;1-benzyl-3-(2-fluoro-4-methylphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea;1-benzyl-3-(4-methoxyphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea;2-(1-butylpiperidin-4-yl)-3-phenyl-N-[3-(trifluoromethyl)phenyl]propanamide
SMILESCCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2cc(Cl)ccc2F)CC1.CCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2ccc(C)cc2F)CC1.CCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2ccc(OC)cc2)CC1.CCCCN1CCC(C(Cc2ccccc2)C(=O)Nc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C25H31F3N2O.C25H34FN3O.C25H35N3O2.C24H31ClFN3O/c1-2-3-14-30-15-12-20(13-16-30)23(17-19-8-5-4-6-9-19)24(31)29-22-11-7-10-21(18-22)25(26,27)28;1-4-8-20(3)28-15-13-22(14-16-28)29(18-21-9-6-5-7-10-21)25(30)27-24-12-11-19(2)17-23(24)26;1-4-8-20(2)27-17-15-23(16-18-27)28(19-21-9-6-5-7-10-21)25(29)26-22-11-13-24(30-3)14-12-22;1-3-7-18(2)28-14-12-21(13-15-28)29(17-19-8-5-4-6-9-19)24(30)27-23-16-20(25)10-11-22(23)26/h4-11,18,20,23H,2-3,12-17H2,1H3,(H,29,31);5-7,9-12,17,20,22H,4,8,13-16,18H2,1-3H3,(H,27,30);5-7,9-14,20,23H,4,8,15-19H2,1-3H3,(H,26,29);4-6,8-11,16,18,21H,3,7,12-15,17H2,1-2H3,(H,27,30)
InChIKeyLIGBEUABUZKRIT-UHFFFAOYSA-N
MW1685.65 g/mol
LogP23.38
Rot. Bonds30

About 1-benzyl-3-(5-chloro-2-fluorophenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea;1-benzyl-3-(2-fluoro-4-methylphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea;1-benzyl-3-(4-methoxyphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea;2-(1-butylpiperidin-4-yl)-3-phenyl-N-[3-(trifluoromethyl)phenyl]propanamide

1-benzyl-3-(5-chloro-2-fluorophenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea;1-benzyl-3-(2-fluoro-4-methylphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea;1-benzyl-3-(4-methoxyphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea;2-(1-butylpiperidin-4-yl)-3-phenyl-N-[3-(trifluoromethyl)phenyl]propanamide (PubChem CID 159358655) has the molecular formula C99H131ClF5N11O5 and a molecular weight of 1685.65 g/mol. Its IUPAC name is 1-benzyl-3-(5-chloro-2-fluorophenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea;1-benzyl-3-(2-fluoro-4-methylphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea;1-benzyl-3-(4-methoxyphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea;2-(1-butylpiperidin-4-yl)-3-phenyl-N-[3-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name1-benzyl-3-(5-chloro-2-fluorophenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea;1-benzyl-3-(2-fluoro-4-methylphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea;1-benzyl-3-(4-methoxyphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea;2-(1-butylpiperidin-4-yl)-3-phenyl-N-[3-(trifluoromethyl)phenyl]propanamide
PubChem CID159358655
Molecular FormulaC99H131ClF5N11O5
Molecular Weight1685.65 g/mol
Exact Mass1683.99
IUPAC Name1-benzyl-3-(5-chloro-2-fluorophenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea;1-benzyl-3-(2-fluoro-4-methylphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea;1-benzyl-3-(4-methoxyphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea;2-(1-butylpiperidin-4-yl)-3-phenyl-N-[3-(trifluoromethyl)phenyl]propanamide
SMILESCCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2cc(Cl)ccc2F)CC1.CCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2ccc(C)cc2F)CC1.CCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2ccc(OC)cc2)CC1.CCCCN1CCC(C(Cc2ccccc2)C(=O)Nc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C25H31F3N2O.C25H34FN3O.C25H35N3O2.C24H31ClFN3O/c1-2-3-14-30-15-12-20(13-16-30)23(17-19-8-5-4-6-9-19)24(31)29-22-11-7-10-21(18-22)25(26,27)28;1-4-8-20(3)28-15-13-22(14-16-28)29(18-21-9-6-5-7-10-21)25(30)27-24-12-11-19(2)17-23(24)26;1-4-8-20(2)27-17-15-23(16-18-27)28(19-21-9-6-5-7-10-21)25(29)26-22-11-13-24(30-3)14-12-22;1-3-7-18(2)28-14-12-21(13-15-28)29(17-19-8-5-4-6-9-19)24(30)27-23-16-20(25)10-11-22(23)26/h4-11,18,20,23H,2-3,12-17H2,1H3,(H,29,31);5-7,9-12,17,20,22H,4,8,13-16,18H2,1-3H3,(H,27,30);5-7,9-14,20,23H,4,8,15-19H2,1-3H3,(H,26,29);4-6,8-11,16,18,21H,3,7,12-15,17H2,1-2H3,(H,27,30)
InChIKeyLIGBEUABUZKRIT-UHFFFAOYSA-N
XLogP23.38
TPSA148.31 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds30
Heavy Atoms121
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001685.65
LogP ≤ 523.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 1-benzyl-3-(5-chloro-2-fluorophenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea;1-benzyl-3-(2-fluoro-4-methylphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea;1-benzyl-3-(4-methoxyphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea;2-(1-butylpiperidin-4-yl)-3-phenyl-N-[3-(trifluoromethyl)phenyl]propanamide with MolForge

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Related Compounds

1-Benzyl-1-[1-(3,3-dimethylbutyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea;1-benzyl-3-(3,4-dimethylphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea;1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea;1-[[2-(2-oxobut-3-enyl)phenyl]methyl]-1-(1-pentan-2-ylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 158024461
1-benzyl-3-(3-benzylphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea;1-benzyl-1-(1-butylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea;1-benzyl-3-[4-(4-chlorophenoxy)phenyl]-1-(1-pentan-2-ylpiperidin-4-yl)urea;2-chloro-N-[[2-[[(1-pentan-2-ylpiperidin-4-yl)-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl]methyl]acetamide
CID 158172148
(3R,4S)-4-(3-chlorophenyl)-N-(2,3-difluorophenyl)-2-oxopiperidine-3-carboxamide;N-(2,3-difluorophenyl)-2-oxo-4-phenylpiperidine-3-carboxamide;N-(2-fluorophenyl)-4-(3-methoxyphenyl)-1-methyl-2-oxopiperidine-3-carboxamide;N-(2-fluorophenyl)-4-(3-methoxyphenyl)-2-oxopiperidine-3-carboxamide;4-(3-methoxyphenyl)-2-oxo-N-[2-(trifluoromethyl)phenyl]piperidine-3-carboxamide
CID 158197634
1-benzyl-3-(2-fluoro-4-methoxyphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea;N-[4-[[benzyl-(1-pentan-2-ylpiperidin-4-yl)carbamoyl]amino]phenyl]acetamide;1-benzyl-1-(1-prop-2-enoylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 158448361
1-[2-(4-Tert-butylphenyl)-2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]urea;1-[2-(4-cyclohexylpiperazin-1-yl)-4-methylpentyl]-3-(3,5-dichlorophenyl)urea;1-[2-(4-cyclohexylpiperazin-1-yl)-2-phenylethyl]-3-(4-methoxyphenyl)urea;molecular hydrogen
CID 158953660
N-[[1-(4-tert-butylphenyl)piperidin-4-yl]methyl]-4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexane-1-carboxamide;N-[[1-(4-chlorophenyl)piperidin-4-yl]methyl]-4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexane-1-carboxamide;N-[[1-(4-ethoxyphenyl)piperidin-4-yl]methyl]-4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexane-1-carboxamide;bis(N-[[1-(4-methylphenyl)piperidin-4-yl]methyl]-4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexane-1-carboxamide);4-[4-methyl-3-(trifluoromethyl)anilino]-N-[(1-phenylpiperidin-4-yl)methyl]cyclohexane-1-carboxamide
CID 159205349
1-Benzyl-1-[1-(3,3-dimethylbutyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea;1-benzyl-3-(3,4-dimethylphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea;1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea
CID 159262344
(3R,4S)-4-(3-chlorophenyl)-N-(2,3-difluorophenyl)-2-oxopiperidine-3-carboxamide;4-[3-(difluoromethyl)phenyl]-2-oxo-N-(2,3,4-trifluorophenyl)piperidine-3-carboxamide;N-(2-fluorophenyl)-4-(3-methoxyphenyl)-1-methyl-2-oxopiperidine-3-carboxamide;N-(2-fluorophenyl)-4-(3-methoxyphenyl)-2-oxopiperidine-3-carboxamide;4-(3-methoxyphenyl)-2-oxo-N-[2-(trifluoromethyl)phenyl]piperidine-3-carboxamide
CID 159330928
1-(4-Chloro-3-methylphenyl)-3-(1-propanoylpiperidin-4-yl)urea;1-(4-chlorophenyl)-3-(1-propanoylpiperidin-4-yl)urea;1-(3,5-dichlorophenyl)-3-(1-propanoylpiperidin-4-yl)urea;1-(4-fluorophenyl)-3-(1-propanoylpiperidin-4-yl)urea;1-(4-iodophenyl)-3-(1-propanoylpiperidin-4-yl)urea;methane;1-(4-methylphenyl)-3-(1-propanoylpiperidin-4-yl)urea;1-(4-phenoxyphenyl)-3-(1-propanoylpiperidin-4-yl)urea;1-(1-propanoylpiperidin-4-yl)-3-[4-(1,1,1,2-tetrafluoropropan-2-yl)phenyl]urea
CID 160248600
1-(4-Chloro-3-methylphenyl)-3-(1-propanoylpiperidin-4-yl)urea;1-(4-chlorophenyl)-3-(1-propanoylpiperidin-4-yl)urea;1-(3,5-dichlorophenyl)-3-(1-propanoylpiperidin-4-yl)urea;1-(4-fluorophenyl)-3-(1-propanoylpiperidin-4-yl)urea;1-(4-iodophenyl)-3-(1-propanoylpiperidin-4-yl)urea;1-(4-methylphenyl)-3-(1-propanoylpiperidin-4-yl)urea;1-(4-phenoxyphenyl)-3-(1-propanoylpiperidin-4-yl)urea;1-(1-propanoylpiperidin-4-yl)-3-[4-(1,1,1,2-tetrafluoropropan-2-yl)phenyl]urea
CID 160337060
1-(3-acetylphenyl)-3-[(1R,2S)-2-[(4-benzylpiperidin-1-yl)methyl]cyclohexyl]urea;1-[2-[(4-benzylpiperidin-1-yl)methyl]cyclohexyl]-3-(3-methoxyphenyl)urea;1-[2-(4-cyclohexylpiperazin-1-yl)-2-[4-(trifluoromethyl)phenyl]ethyl]-3-(3,5-dichlorophenyl)urea;1-[(1R,2S)-2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-(3-methoxyphenyl)urea;molecular hydrogen
CID 160696259
(4aR,8S,8aR)-2-benzyl-N-[4-chloro-3-(trifluoromethyl)phenyl]-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide;(4aR,8S,8aR)-2-cyclohexyl-1-oxo-N-phenyl-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide;(4aR,8S,8aR)-N-(4-methoxyphenyl)-1-oxo-2-phenyl-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide
CID 161094327

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(5-chloro-2-fluorophenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea;1-benzyl-3-(2-fluoro-4-methylphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea;1-benzyl-3-(4-methoxyphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea;2-(1-butylpiperidin-4-yl)-3-phenyl-N-[3-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of 1-benzyl-3-(5-chloro-2-fluorophenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea;1-benzyl-3-(2-fluoro-4-methylphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea;1-benzyl-3-(4-methoxyphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea;2-(1-butylpiperidin-4-yl)-3-phenyl-N-[3-(trifluoromethyl)phenyl]propanamide (CID 159358655) is 1-benzyl-3-(5-chloro-2-fluorophenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea;1-benzyl-3-(2-fluoro-4-methylphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea;1-benzyl-3-(4-methoxyphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea;2-(1-butylpiperidin-4-yl)-3-phenyl-N-[3-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for 1-benzyl-3-(5-chloro-2-fluorophenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea;1-benzyl-3-(2-fluoro-4-methylphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea;1-benzyl-3-(4-methoxyphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea;2-(1-butylpiperidin-4-yl)-3-phenyl-N-[3-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for 1-benzyl-3-(5-chloro-2-fluorophenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea;1-benzyl-3-(2-fluoro-4-methylphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea;1-benzyl-3-(4-methoxyphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea;2-(1-butylpiperidin-4-yl)-3-phenyl-N-[3-(trifluoromethyl)phenyl]propanamide is CCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2cc(Cl)ccc2F)CC1.CCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2ccc(C)cc2F)CC1.CCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2ccc(OC)cc2)CC1.CCCCN1CCC(C(Cc2ccccc2)C(=O)Nc2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 1-benzyl-3-(5-chloro-2-fluorophenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea;1-benzyl-3-(2-fluoro-4-methylphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea;1-benzyl-3-(4-methoxyphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea;2-(1-butylpiperidin-4-yl)-3-phenyl-N-[3-(trifluoromethyl)phenyl]propanamide?
The InChIKey is LIGBEUABUZKRIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F3N2O.C25H34FN3O.C25H35N3O2.C24H31ClFN3O/c1-2-3-14-30-15-12-20(13-16-30)23(17-19-8-5-4-6-9-19)24(31)29-22-11-7-10-21(18-22)25(26,27)28;1-4-8-20(3)28-15-13-22(14-16-28)29(18-21-9-6-5-7-10-21)25(30)27-24-12-11-19(2)17-23(24)26;1-4-8-20(2)27-17-15-23(16-18-27)28(19-21-9-6-5-7-10-21)25(29)26-22-11-13-24(30-3)14-12-22;1-3-7-18(2)28-14-12-21(13-15-28)29(17-19-8-5-4-6-9-19)24(30)27-23-16-20(25)10-11-22(23)26/h4-11,18,20,23H,2-3,12-17H2,1H3,(H,29,31);5-7,9-12,17,20,22H,4,8,13-16,18H2,1-3H3,(H,27,30);5-7,9-14,20,23H,4,8,15-19H2,1-3H3,(H,26,29);4-6,8-11,16,18,21H,3,7,12-15,17H2,1-2H3,(H,27,30).
What are the key properties of 1-benzyl-3-(5-chloro-2-fluorophenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea;1-benzyl-3-(2-fluoro-4-methylphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea;1-benzyl-3-(4-methoxyphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea;2-(1-butylpiperidin-4-yl)-3-phenyl-N-[3-(trifluoromethyl)phenyl]propanamide?
1-benzyl-3-(5-chloro-2-fluorophenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea;1-benzyl-3-(2-fluoro-4-methylphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea;1-benzyl-3-(4-methoxyphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea;2-(1-butylpiperidin-4-yl)-3-phenyl-N-[3-(trifluoromethyl)phenyl]propanamide has a molecular weight of 1685.65 g/mol, XLogP of 23.38, 30 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(5-chloro-2-fluorophenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea;1-benzyl-3-(2-fluoro-4-methylphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea;1-benzyl-3-(4-methoxyphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea;2-(1-butylpiperidin-4-yl)-3-phenyl-N-[3-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 159358655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).