1-[1-[1H-imidazol-2-yl-[4-methyl-3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3-phenyl-1-[(4-phenylphenyl)methyl]urea

C37H36F3N5O — CID 91062814

IUPAC1-[1-[1H-imidazol-2-yl-[4-methyl-3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3-phenyl-1-[(4-phenylphenyl)methyl]urea
SMILESCc1ccc(C(c2ncc[nH]2)N2CCC(N(Cc3ccc(-c4ccccc4)cc3)C(=O)Nc3ccccc3)CC2)cc1C(F)(F)F
InChIInChI=1S/C37H36F3N5O/c1-26-12-15-30(24-33(26)37(38,39)40)34(35-41-20-21-42-35)44-22-18-32(19-23-44)45(36(46)43-31-10-6-3-7-11-31)25-27-13-16-29(17-14-27)28-8-4-2-5-9-28/h2-17,20-21,24,32,34H,18-19,22-23,25H2,1H3,(H,41,42)(H,43,46)
InChIKeyDJXKTXCWDFZGCP-UHFFFAOYSA-N
MW623.72 g/mol
LogP8.69
Rot. Bonds8

About 1-[1-[1H-imidazol-2-yl-[4-methyl-3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3-phenyl-1-[(4-phenylphenyl)methyl]urea

1-[1-[1H-imidazol-2-yl-[4-methyl-3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3-phenyl-1-[(4-phenylphenyl)methyl]urea (PubChem CID 91062814) has the molecular formula C37H36F3N5O and a molecular weight of 623.72 g/mol. Its IUPAC name is 1-[1-[1H-imidazol-2-yl-[4-methyl-3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3-phenyl-1-[(4-phenylphenyl)methyl]urea.

Molecular Properties

Compound Name1-[1-[1H-imidazol-2-yl-[4-methyl-3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3-phenyl-1-[(4-phenylphenyl)methyl]urea
PubChem CID91062814
Molecular FormulaC37H36F3N5O
Molecular Weight623.72 g/mol
Exact Mass623.29
IUPAC Name1-[1-[1H-imidazol-2-yl-[4-methyl-3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3-phenyl-1-[(4-phenylphenyl)methyl]urea
SMILESCc1ccc(C(c2ncc[nH]2)N2CCC(N(Cc3ccc(-c4ccccc4)cc3)C(=O)Nc3ccccc3)CC2)cc1C(F)(F)F
InChIInChI=1S/C37H36F3N5O/c1-26-12-15-30(24-33(26)37(38,39)40)34(35-41-20-21-42-35)44-22-18-32(19-23-44)45(36(46)43-31-10-6-3-7-11-31)25-27-13-16-29(17-14-27)28-8-4-2-5-9-28/h2-17,20-21,24,32,34H,18-19,22-23,25H2,1H3,(H,41,42)(H,43,46)
InChIKeyDJXKTXCWDFZGCP-UHFFFAOYSA-N
XLogP8.69
TPSA64.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.72
LogP ≤ 58.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-cyanophenyl)methyl]-1-[1-[1H-imidazol-5-yl-[4-methyl-3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3-phenylurea
CID 90976312
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-[(4-methylphenyl)methyl]-1-[1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]methyl]piperidin-4-yl]-3-phenylurea
CID 59059109
1-cyclopentyl-3-phenyl-1-[[4-(trifluoromethoxy)phenyl]methyl]urea
CID 13201307
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-benzyl-1-[1-(3-methylbutyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 126696222
1-(1-benzylpiperidin-4-yl)-3-(4-fluorophenyl)-1-[(4-fluorophenyl)methyl]urea
CID 141100659
1-methyl-3-(4-phenylphenyl)-1-[1-[3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]urea
CID 20782286
1-benzyl-3-(3,5-dimethylphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea
CID 126711695
1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-(3-pyridin-4-yloxyphenyl)urea
CID 126711747

Frequently Asked Questions

What is the IUPAC name of 1-[1-[1H-imidazol-2-yl-[4-methyl-3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3-phenyl-1-[(4-phenylphenyl)methyl]urea?
The IUPAC name of 1-[1-[1H-imidazol-2-yl-[4-methyl-3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3-phenyl-1-[(4-phenylphenyl)methyl]urea (CID 91062814) is 1-[1-[1H-imidazol-2-yl-[4-methyl-3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3-phenyl-1-[(4-phenylphenyl)methyl]urea.
What is the SMILES notation for 1-[1-[1H-imidazol-2-yl-[4-methyl-3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3-phenyl-1-[(4-phenylphenyl)methyl]urea?
The canonical SMILES for 1-[1-[1H-imidazol-2-yl-[4-methyl-3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3-phenyl-1-[(4-phenylphenyl)methyl]urea is Cc1ccc(C(c2ncc[nH]2)N2CCC(N(Cc3ccc(-c4ccccc4)cc3)C(=O)Nc3ccccc3)CC2)cc1C(F)(F)F.
What is the InChIKey of 1-[1-[1H-imidazol-2-yl-[4-methyl-3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3-phenyl-1-[(4-phenylphenyl)methyl]urea?
The InChIKey is DJXKTXCWDFZGCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36F3N5O/c1-26-12-15-30(24-33(26)37(38,39)40)34(35-41-20-21-42-35)44-22-18-32(19-23-44)45(36(46)43-31-10-6-3-7-11-31)25-27-13-16-29(17-14-27)28-8-4-2-5-9-28/h2-17,20-21,24,32,34H,18-19,22-23,25H2,1H3,(H,41,42)(H,43,46).
What are the key properties of 1-[1-[1H-imidazol-2-yl-[4-methyl-3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3-phenyl-1-[(4-phenylphenyl)methyl]urea?
1-[1-[1H-imidazol-2-yl-[4-methyl-3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3-phenyl-1-[(4-phenylphenyl)methyl]urea has a molecular weight of 623.72 g/mol, XLogP of 8.69, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[1H-imidazol-2-yl-[4-methyl-3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3-phenyl-1-[(4-phenylphenyl)methyl]urea is sourced from PubChem (CID 91062814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).