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

C45H53ClF6N6O3 — CID 159312812

IUPAC1-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
SMILESCCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2ccccc2OC(F)(F)F)CC1.O=C(Nc1cccc(C(F)(F)F)c1)NC1CCN(Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C25H32F3N3O2.C20H21ClF3N3O/c1-3-9-19(2)30-16-14-21(15-17-30)31(18-20-10-5-4-6-11-20)24(32)29-22-12-7-8-13-23(22)33-25(26,27)28;21-16-5-1-3-14(11-16)13-27-9-7-17(8-10-27)25-19(28)26-18-6-2-4-15(12-18)20(22,23)24/h4-8,10-13,19,21H,3,9,14-18H2,1-2H3,(H,29,32);1-6,11-12,17H,7-10,13H2,(H2,25,26,28)
InChIKeyLCTLVERGUOEWEA-UHFFFAOYSA-N
MW875.40 g/mol
LogP11.42
Rot. Bonds12

About 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

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 (PubChem CID 159312812) has the molecular formula C45H53ClF6N6O3 and a molecular weight of 875.40 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID159312812
Molecular FormulaC45H53ClF6N6O3
Molecular Weight875.40 g/mol
Exact Mass874.38
IUPAC Name1-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
SMILESCCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2ccccc2OC(F)(F)F)CC1.O=C(Nc1cccc(C(F)(F)F)c1)NC1CCN(Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C25H32F3N3O2.C20H21ClF3N3O/c1-3-9-19(2)30-16-14-21(15-17-30)31(18-20-10-5-4-6-11-20)24(32)29-22-12-7-8-13-23(22)33-25(26,27)28;21-16-5-1-3-14(11-16)13-27-9-7-17(8-10-27)25-19(28)26-18-6-2-4-15(12-18)20(22,23)24/h4-8,10-13,19,21H,3,9,14-18H2,1-2H3,(H,29,32);1-6,11-12,17H,7-10,13H2,(H2,25,26,28)
InChIKeyLCTLVERGUOEWEA-UHFFFAOYSA-N
XLogP11.42
TPSA89.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500875.40
LogP ≤ 511.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[3-[(3-Chlorophenyl)methyl-methylamino]cyclohexyl]methyl]-1-[3-(2-morpholin-4-ylethoxy)phenyl]-3-phenylurea
CID 44412920
1-Benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-[2-(trifluoromethoxy)phenyl]urea
CID 126711709
N-(3-Chlorophenyl)-4-(2-{[(2-methoxy-5-methylphenyl)carbamoyl]amino}ethyl)piperidine-1-carboxamide
CID 46381799
N-(5-chloro-2-methoxyphenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 1294928
4-[2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]-N-[2-(difluoromethoxy)phenyl]piperazine-1-carboxamide
CID 46099145
N-(2-methoxyphenyl)-4-((3-(3-(trifluoromethyl)phenyl)ureido)methyl)piperidine-1-carboxamide
CID 49692908
3-(3-Chlorophenyl)-1-(3-{3-[(3-chlorophenyl)methyl]-2-oxo-1,3-diazinan-1-YL}-4-methoxyphenyl)urea
CID 71955060
1-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(4-fluorophenyl)piperidin-4-yl]-3-[5-(4-chlorophenyl)-2-(trifluoromethoxy)phenyl]-1,3-dimethylurea
CID 67232243
tert-butyl (3R,4R)-4-[[5-(4-chlorophenyl)-2-(trifluoromethoxy)phenyl]carbamoylamino]-3-(4-fluorophenyl)piperidine-1-carboxylate
CID 67232540
(3R,4R)-2-tert-butyl-4-[[5-(4-chlorophenyl)-2-(trifluoromethoxy)phenyl]carbamoylamino]-3-(4-fluorophenyl)piperidine-1-carboxylic acid
CID 67232541
1-[2-chloro-4-[(2S)-morpholin-2-yl]phenyl]-3-[5-cyano-2-(difluoromethoxy)phenyl]urea;1-(5-cyano-2-fluorophenyl)-3-[2-fluoro-4-[(2R)-morpholin-2-yl]phenyl]urea
CID 71093648
1-[1-(1-Acetylpiperidine-4-carbonyl)-3-(4-fluorophenyl)piperidin-4-yl]-3-[5-(4-chlorophenyl)-2-(trifluoromethoxy)phenyl]-1,3-dimethylurea
CID 77252002

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2ccccc2OC(F)(F)F)CC1.O=C(Nc1cccc(C(F)(F)F)c1)NC1CCN(Cc2cccc(Cl)c2)CC1.
What is the InChIKey of 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?
The InChIKey is LCTLVERGUOEWEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F3N3O2.C20H21ClF3N3O/c1-3-9-19(2)30-16-14-21(15-17-30)31(18-20-10-5-4-6-11-20)24(32)29-22-12-7-8-13-23(22)33-25(26,27)28;21-16-5-1-3-14(11-16)13-27-9-7-17(8-10-27)25-19(28)26-18-6-2-4-15(12-18)20(22,23)24/h4-8,10-13,19,21H,3,9,14-18H2,1-2H3,(H,29,32);1-6,11-12,17H,7-10,13H2,(H2,25,26,28).
What are the key properties of 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?
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 has a molecular weight of 875.40 g/mol, XLogP of 11.42, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159312812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).