1-[(4-cyanophenyl)methyl]-1-[1-[1H-imidazol-5-yl-[4-methyl-3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3-phenylurea

C32H31F3N6O — CID 90976312

IUPAC1-[(4-cyanophenyl)methyl]-1-[1-[1H-imidazol-5-yl-[4-methyl-3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3-phenylurea
SMILESCc1ccc(C(c2cnc[nH]2)N2CCC(N(Cc3ccc(C#N)cc3)C(=O)Nc3ccccc3)CC2)cc1C(F)(F)F
InChIInChI=1S/C32H31F3N6O/c1-22-7-12-25(17-28(22)32(33,34)35)30(29-19-37-21-38-29)40-15-13-27(14-16-40)41(20-24-10-8-23(18-36)9-11-24)31(42)39-26-5-3-2-4-6-26/h2-12,17,19,21,27,30H,13-16,20H2,1H3,(H,37,38)(H,39,42)
InChIKeyOLIKBWPVTJJGGU-UHFFFAOYSA-N
MW572.64 g/mol
LogP6.90
Rot. Bonds7

About 1-[(4-cyanophenyl)methyl]-1-[1-[1H-imidazol-5-yl-[4-methyl-3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3-phenylurea

1-[(4-cyanophenyl)methyl]-1-[1-[1H-imidazol-5-yl-[4-methyl-3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3-phenylurea (PubChem CID 90976312) has the molecular formula C32H31F3N6O and a molecular weight of 572.64 g/mol. Its IUPAC name is 1-[(4-cyanophenyl)methyl]-1-[1-[1H-imidazol-5-yl-[4-methyl-3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3-phenylurea.

Molecular Properties

Compound Name1-[(4-cyanophenyl)methyl]-1-[1-[1H-imidazol-5-yl-[4-methyl-3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3-phenylurea
PubChem CID90976312
Molecular FormulaC32H31F3N6O
Molecular Weight572.64 g/mol
Exact Mass572.25
IUPAC Name1-[(4-cyanophenyl)methyl]-1-[1-[1H-imidazol-5-yl-[4-methyl-3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3-phenylurea
SMILESCc1ccc(C(c2cnc[nH]2)N2CCC(N(Cc3ccc(C#N)cc3)C(=O)Nc3ccccc3)CC2)cc1C(F)(F)F
InChIInChI=1S/C32H31F3N6O/c1-22-7-12-25(17-28(22)32(33,34)35)30(29-19-37-21-38-29)40-15-13-27(14-16-40)41(20-24-10-8-23(18-36)9-11-24)31(42)39-26-5-3-2-4-6-26/h2-12,17,19,21,27,30H,13-16,20H2,1H3,(H,37,38)(H,39,42)
InChIKeyOLIKBWPVTJJGGU-UHFFFAOYSA-N
XLogP6.90
TPSA88.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.64
LogP ≤ 56.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-[1H-imidazol-5-yl-[4-methyl-3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1-[(3-methylphenyl)methyl]-3-phenylurea
CID 90872210
1-benzyl-3-(furan-2-yl)-1-[1-[1H-imidazol-5-yl-[4-methyl-3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]urea
CID 91564241
1-[1-[1H-imidazol-2-yl-[4-methyl-3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3-phenyl-1-[(4-phenylphenyl)methyl]urea
CID 91062814
4-[2-(4-benzhydrylpiperazin-1-yl)-2-(1H-imidazol-5-yl)ethyl]benzonitrile
CID 54324948
5-[(3R)-3-[4-[benzyl-[(4-cyanophenyl)carbamoyl]amino]piperidin-1-yl]butyl]-6-chloro-2,4-dimethylpyridine-3-carboxamide
CID 140534968
1-cyclopentyl-3-phenyl-1-[[4-(trifluoromethoxy)phenyl]methyl]urea
CID 13201307
1-(1,3-benzothiazol-6-ylmethyl)-3-(4-cyanophenyl)-1-(1-methylpiperidin-4-yl)urea
CID 151392941
1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-[3-(trifluoromethoxy)phenyl]urea
CID 126711574
1-(1-acetylpiperidin-4-yl)-1-[(4-methoxyphenyl)methyl]-3-phenylurea
CID 20908043
1-[(4-methylphenyl)methyl]-1-[1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]methyl]piperidin-4-yl]-3-phenylurea
CID 59059109
1-benzyl-1-[1-(3-methylbutyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 126696222
3-[[4-[[(4-tert-butylcyclohexyl)-[[4-(4-cyanophenyl)phenyl]carbamoyl]amino]methyl]benzoyl]amino]propanoic acid
CID 23549606

Frequently Asked Questions

What is the IUPAC name of 1-[(4-cyanophenyl)methyl]-1-[1-[1H-imidazol-5-yl-[4-methyl-3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3-phenylurea?
The IUPAC name of 1-[(4-cyanophenyl)methyl]-1-[1-[1H-imidazol-5-yl-[4-methyl-3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3-phenylurea (CID 90976312) is 1-[(4-cyanophenyl)methyl]-1-[1-[1H-imidazol-5-yl-[4-methyl-3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3-phenylurea.
What is the SMILES notation for 1-[(4-cyanophenyl)methyl]-1-[1-[1H-imidazol-5-yl-[4-methyl-3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3-phenylurea?
The canonical SMILES for 1-[(4-cyanophenyl)methyl]-1-[1-[1H-imidazol-5-yl-[4-methyl-3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3-phenylurea is Cc1ccc(C(c2cnc[nH]2)N2CCC(N(Cc3ccc(C#N)cc3)C(=O)Nc3ccccc3)CC2)cc1C(F)(F)F.
What is the InChIKey of 1-[(4-cyanophenyl)methyl]-1-[1-[1H-imidazol-5-yl-[4-methyl-3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3-phenylurea?
The InChIKey is OLIKBWPVTJJGGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F3N6O/c1-22-7-12-25(17-28(22)32(33,34)35)30(29-19-37-21-38-29)40-15-13-27(14-16-40)41(20-24-10-8-23(18-36)9-11-24)31(42)39-26-5-3-2-4-6-26/h2-12,17,19,21,27,30H,13-16,20H2,1H3,(H,37,38)(H,39,42).
What are the key properties of 1-[(4-cyanophenyl)methyl]-1-[1-[1H-imidazol-5-yl-[4-methyl-3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3-phenylurea?
1-[(4-cyanophenyl)methyl]-1-[1-[1H-imidazol-5-yl-[4-methyl-3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3-phenylurea has a molecular weight of 572.64 g/mol, XLogP of 6.90, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-cyanophenyl)methyl]-1-[1-[1H-imidazol-5-yl-[4-methyl-3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3-phenylurea is sourced from PubChem (CID 90976312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).