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

C32H34F3N5O — CID 90872210

IUPAC1-[1-[1H-imidazol-5-yl-[4-methyl-3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1-[(3-methylphenyl)methyl]-3-phenylurea
SMILESCc1cccc(CN(C(=O)Nc2ccccc2)C2CCN(C(c3ccc(C)c(C(F)(F)F)c3)c3cnc[nH]3)CC2)c1
InChIInChI=1S/C32H34F3N5O/c1-22-7-6-8-24(17-22)20-40(31(41)38-26-9-4-3-5-10-26)27-13-15-39(16-14-27)30(29-19-36-21-37-29)25-12-11-23(2)28(18-25)32(33,34)35/h3-12,17-19,21,27,30H,13-16,20H2,1-2H3,(H,36,37)(H,38,41)
InChIKeyPJEVAGRHBUYPJQ-UHFFFAOYSA-N
MW561.65 g/mol
LogP7.33
Rot. Bonds7

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

1-[1-[1H-imidazol-5-yl-[4-methyl-3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1-[(3-methylphenyl)methyl]-3-phenylurea (PubChem CID 90872210) has the molecular formula C32H34F3N5O and a molecular weight of 561.65 g/mol. Its IUPAC name is 1-[1-[1H-imidazol-5-yl-[4-methyl-3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1-[(3-methylphenyl)methyl]-3-phenylurea.

Molecular Properties

Compound Name1-[1-[1H-imidazol-5-yl-[4-methyl-3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1-[(3-methylphenyl)methyl]-3-phenylurea
PubChem CID90872210
Molecular FormulaC32H34F3N5O
Molecular Weight561.65 g/mol
Exact Mass561.27
IUPAC Name1-[1-[1H-imidazol-5-yl-[4-methyl-3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1-[(3-methylphenyl)methyl]-3-phenylurea
SMILESCc1cccc(CN(C(=O)Nc2ccccc2)C2CCN(C(c3ccc(C)c(C(F)(F)F)c3)c3cnc[nH]3)CC2)c1
InChIInChI=1S/C32H34F3N5O/c1-22-7-6-8-24(17-22)20-40(31(41)38-26-9-4-3-5-10-26)27-13-15-39(16-14-27)30(29-19-36-21-37-29)25-12-11-23(2)28(18-25)32(33,34)35/h3-12,17-19,21,27,30H,13-16,20H2,1-2H3,(H,36,37)(H,38,41)
InChIKeyPJEVAGRHBUYPJQ-UHFFFAOYSA-N
XLogP7.33
TPSA64.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.65
LogP ≤ 57.33
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-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
1-cyclopropyl-1-[(3-methylphenyl)methyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
CID 87009238
1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-[3-(trifluoromethoxy)phenyl]urea
CID 126711574
1-benzyl-1-[1-(3-methylbutyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 126696222
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
1-[(3-fluoro-5-methylphenyl)methyl]-3-(3-methylphenyl)-1-(1-propylpiperidin-4-yl)urea
CID 159712836
1-cyclopropyl-3-(3,4-dimethoxyphenyl)-1-[(3-methylphenyl)methyl]urea
CID 87009003
1-benzyl-3-(2,6-dimethylphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea
CID 126711188
2-chloro-N-[3-[[(1-pentan-2-ylpiperidin-4-yl)-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl]acetamide
CID 126711173

Frequently Asked Questions

What is the IUPAC name of 1-[1-[1H-imidazol-5-yl-[4-methyl-3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1-[(3-methylphenyl)methyl]-3-phenylurea?
The IUPAC name of 1-[1-[1H-imidazol-5-yl-[4-methyl-3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1-[(3-methylphenyl)methyl]-3-phenylurea (CID 90872210) is 1-[1-[1H-imidazol-5-yl-[4-methyl-3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1-[(3-methylphenyl)methyl]-3-phenylurea.
What is the SMILES notation for 1-[1-[1H-imidazol-5-yl-[4-methyl-3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1-[(3-methylphenyl)methyl]-3-phenylurea?
The canonical SMILES for 1-[1-[1H-imidazol-5-yl-[4-methyl-3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1-[(3-methylphenyl)methyl]-3-phenylurea is Cc1cccc(CN(C(=O)Nc2ccccc2)C2CCN(C(c3ccc(C)c(C(F)(F)F)c3)c3cnc[nH]3)CC2)c1.
What is the InChIKey of 1-[1-[1H-imidazol-5-yl-[4-methyl-3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1-[(3-methylphenyl)methyl]-3-phenylurea?
The InChIKey is PJEVAGRHBUYPJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F3N5O/c1-22-7-6-8-24(17-22)20-40(31(41)38-26-9-4-3-5-10-26)27-13-15-39(16-14-27)30(29-19-36-21-37-29)25-12-11-23(2)28(18-25)32(33,34)35/h3-12,17-19,21,27,30H,13-16,20H2,1-2H3,(H,36,37)(H,38,41).
What are the key properties of 1-[1-[1H-imidazol-5-yl-[4-methyl-3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1-[(3-methylphenyl)methyl]-3-phenylurea?
1-[1-[1H-imidazol-5-yl-[4-methyl-3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1-[(3-methylphenyl)methyl]-3-phenylurea has a molecular weight of 561.65 g/mol, XLogP of 7.33, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[1H-imidazol-5-yl-[4-methyl-3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1-[(3-methylphenyl)methyl]-3-phenylurea is sourced from PubChem (CID 90872210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).