1-benzyl-3-(5-chloro-2-fluorophenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea;[(3S,4S)-1-benzyl-4-[[3-(1,1-difluoroethyl)phenyl]carbamoylamino]piperidin-3-yl] acetate;1-benzyl-3-(4-methoxyphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea

C72H93ClF3N9O6 — CID 161114876

IUPAC1-benzyl-3-(5-chloro-2-fluorophenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea;[(3S,4S)-1-benzyl-4-[[3-(1,1-difluoroethyl)phenyl]carbamoylamino]piperidin-3-yl] acetate;1-benzyl-3-(4-methoxyphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea
SMILESCC(=O)O[C@H]1CN(Cc2ccccc2)CC[C@@H]1NC(=O)Nc1cccc(C(C)(F)F)c1.CCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2cc(Cl)ccc2F)CC1.CCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2ccc(OC)cc2)CC1
InChIInChI=1S/C25H35N3O2.C24H31ClFN3O.C23H27F2N3O3/c1-4-8-20(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;1-16(29)31-21-15-28(14-17-7-4-3-5-8-17)12-11-20(21)27-22(30)26-19-10-6-9-18(13-19)23(2,24)25/h5-7,9-14,20,23H,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);3-10,13,20-21H,11-12,14-15H2,1-2H3,(H2,26,27,30)/t;;20-,21-/m..0/s1
InChIKeyUKEIWRXCGDCHPL-FOQJRDGFSA-N
MW1273.04 g/mol
LogP15.67
Rot. Bonds21

About 1-benzyl-3-(5-chloro-2-fluorophenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea;[(3S,4S)-1-benzyl-4-[[3-(1,1-difluoroethyl)phenyl]carbamoylamino]piperidin-3-yl] acetate;1-benzyl-3-(4-methoxyphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea

1-benzyl-3-(5-chloro-2-fluorophenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea;[(3S,4S)-1-benzyl-4-[[3-(1,1-difluoroethyl)phenyl]carbamoylamino]piperidin-3-yl] acetate;1-benzyl-3-(4-methoxyphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea (PubChem CID 161114876) has the molecular formula C72H93ClF3N9O6 and a molecular weight of 1273.04 g/mol. Its IUPAC name is 1-benzyl-3-(5-chloro-2-fluorophenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea;[(3S,4S)-1-benzyl-4-[[3-(1,1-difluoroethyl)phenyl]carbamoylamino]piperidin-3-yl] acetate;1-benzyl-3-(4-methoxyphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea.

Molecular Properties

Compound Name1-benzyl-3-(5-chloro-2-fluorophenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea;[(3S,4S)-1-benzyl-4-[[3-(1,1-difluoroethyl)phenyl]carbamoylamino]piperidin-3-yl] acetate;1-benzyl-3-(4-methoxyphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea
PubChem CID161114876
Molecular FormulaC72H93ClF3N9O6
Molecular Weight1273.04 g/mol
Exact Mass1271.69
IUPAC Name1-benzyl-3-(5-chloro-2-fluorophenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea;[(3S,4S)-1-benzyl-4-[[3-(1,1-difluoroethyl)phenyl]carbamoylamino]piperidin-3-yl] acetate;1-benzyl-3-(4-methoxyphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea
SMILESCC(=O)O[C@H]1CN(Cc2ccccc2)CC[C@@H]1NC(=O)Nc1cccc(C(C)(F)F)c1.CCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2cc(Cl)ccc2F)CC1.CCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2ccc(OC)cc2)CC1
InChIInChI=1S/C25H35N3O2.C24H31ClFN3O.C23H27F2N3O3/c1-4-8-20(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;1-16(29)31-21-15-28(14-17-7-4-3-5-8-17)12-11-20(21)27-22(30)26-19-10-6-9-18(13-19)23(2,24)25/h5-7,9-14,20,23H,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);3-10,13,20-21H,11-12,14-15H2,1-2H3,(H2,26,27,30)/t;;20-,21-/m..0/s1
InChIKeyUKEIWRXCGDCHPL-FOQJRDGFSA-N
XLogP15.67
TPSA151.06 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms91
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001273.04
LogP ≤ 515.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 1-benzyl-3-(5-chloro-2-fluorophenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea;[(3S,4S)-1-benzyl-4-[[3-(1,1-difluoroethyl)phenyl]carbamoylamino]piperidin-3-yl] acetate;1-benzyl-3-(4-methoxyphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea with MolForge

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Related Compounds

1-Benzyl-3-[3,5-bis(trifluoromethyl)phenyl]-1-(1-butylpiperidin-4-yl)urea;1-benzyl-3-(4-methoxy-2-methylphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea;1-(1-benzylpiperidin-4-yl)-3-[3-(morpholin-4-ylmethyl)phenyl]urea
CID 157673887
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
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
1-Benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-[2-(trifluoromethoxy)phenyl]urea;1-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 159312812
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
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
CID 161301133
3-(3-Chlorophenyl)-1-[3-[(4-ethoxyphenyl)carbamoylamino]propyl]-1-[3-(trifluoromethyl)phenyl]urea
CID 42701898
1-[2-(4-cyclohexylpiperazin-1-yl)-2-(2-methoxyphenyl)ethyl]-3-(3,5-dichlorophenyl)urea;1-[2-(4-cyclohexylpiperazin-1-yl)-2-(2-methoxyphenyl)ethyl]-3-(4-methoxyphenyl)urea;2-(2-methoxyphenyl)-N-[2-(2-methoxyphenyl)ethyl]-2-(4-phenylpiperazin-1-yl)ethanamine
CID 157313607
1-(3-Chloro-4-methoxyphenyl)-3-[4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]cyclohexyl]urea;1-(4-methoxy-3-methylphenyl)-3-[4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]cyclohexyl]urea
CID 157574591
1-(5-Chloro-2-methoxyphenyl)-3-[4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]cyclohexyl]urea;bis(1-(4-methoxy-2-methylphenyl)-3-[4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]cyclohexyl]urea)
CID 161259279
[5-chloro-2-[2-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]urea
CID 168319409

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(5-chloro-2-fluorophenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea;[(3S,4S)-1-benzyl-4-[[3-(1,1-difluoroethyl)phenyl]carbamoylamino]piperidin-3-yl] acetate;1-benzyl-3-(4-methoxyphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea?
The IUPAC name of 1-benzyl-3-(5-chloro-2-fluorophenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea;[(3S,4S)-1-benzyl-4-[[3-(1,1-difluoroethyl)phenyl]carbamoylamino]piperidin-3-yl] acetate;1-benzyl-3-(4-methoxyphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea (CID 161114876) is 1-benzyl-3-(5-chloro-2-fluorophenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea;[(3S,4S)-1-benzyl-4-[[3-(1,1-difluoroethyl)phenyl]carbamoylamino]piperidin-3-yl] acetate;1-benzyl-3-(4-methoxyphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea.
What is the SMILES notation for 1-benzyl-3-(5-chloro-2-fluorophenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea;[(3S,4S)-1-benzyl-4-[[3-(1,1-difluoroethyl)phenyl]carbamoylamino]piperidin-3-yl] acetate;1-benzyl-3-(4-methoxyphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea?
The canonical SMILES for 1-benzyl-3-(5-chloro-2-fluorophenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea;[(3S,4S)-1-benzyl-4-[[3-(1,1-difluoroethyl)phenyl]carbamoylamino]piperidin-3-yl] acetate;1-benzyl-3-(4-methoxyphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea is CC(=O)O[C@H]1CN(Cc2ccccc2)CC[C@@H]1NC(=O)Nc1cccc(C(C)(F)F)c1.CCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2cc(Cl)ccc2F)CC1.CCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2ccc(OC)cc2)CC1.
What is the InChIKey of 1-benzyl-3-(5-chloro-2-fluorophenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea;[(3S,4S)-1-benzyl-4-[[3-(1,1-difluoroethyl)phenyl]carbamoylamino]piperidin-3-yl] acetate;1-benzyl-3-(4-methoxyphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea?
The InChIKey is UKEIWRXCGDCHPL-FOQJRDGFSA-N. The full InChI is InChI=1S/C25H35N3O2.C24H31ClFN3O.C23H27F2N3O3/c1-4-8-20(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;1-16(29)31-21-15-28(14-17-7-4-3-5-8-17)12-11-20(21)27-22(30)26-19-10-6-9-18(13-19)23(2,24)25/h5-7,9-14,20,23H,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);3-10,13,20-21H,11-12,14-15H2,1-2H3,(H2,26,27,30)/t;;20-,21-/m..0/s1.
What are the key properties of 1-benzyl-3-(5-chloro-2-fluorophenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea;[(3S,4S)-1-benzyl-4-[[3-(1,1-difluoroethyl)phenyl]carbamoylamino]piperidin-3-yl] acetate;1-benzyl-3-(4-methoxyphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea?
1-benzyl-3-(5-chloro-2-fluorophenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea;[(3S,4S)-1-benzyl-4-[[3-(1,1-difluoroethyl)phenyl]carbamoylamino]piperidin-3-yl] acetate;1-benzyl-3-(4-methoxyphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea has a molecular weight of 1273.04 g/mol, XLogP of 15.67, 21 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;[(3S,4S)-1-benzyl-4-[[3-(1,1-difluoroethyl)phenyl]carbamoylamino]piperidin-3-yl] acetate;1-benzyl-3-(4-methoxyphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea is sourced from PubChem (CID 161114876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).