1-[2-(2-methylimidazol-1-yl)-1-phenylethyl]-3-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]urea

C30H33F3N6O — CID 11635332

IUPAC1-[2-(2-methylimidazol-1-yl)-1-phenylethyl]-3-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]urea
SMILESCc1nccn1CC(NC(=O)NC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1)c1ccccc1
InChIInChI=1S/C30H33F3N6O/c1-22-34-14-18-38(22)21-28(24-5-3-2-4-6-24)36-29(40)35-26-12-15-37(16-13-26)19-23-11-17-39(20-23)27-9-7-25(8-10-27)30(31,32)33/h2-11,14,17-18,20,26,28H,12-13,15-16,19,21H2,1H3,(H2,35,36,40)
InChIKeyZWLGQCPYBKFAIX-UHFFFAOYSA-N
MW550.63 g/mol
LogP5.71
Rot. Bonds8

About 1-[2-(2-methylimidazol-1-yl)-1-phenylethyl]-3-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]urea

1-[2-(2-methylimidazol-1-yl)-1-phenylethyl]-3-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]urea (PubChem CID 11635332) has the molecular formula C30H33F3N6O and a molecular weight of 550.63 g/mol. Its IUPAC name is 1-[2-(2-methylimidazol-1-yl)-1-phenylethyl]-3-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]urea.

Molecular Properties

Compound Name1-[2-(2-methylimidazol-1-yl)-1-phenylethyl]-3-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]urea
PubChem CID11635332
Molecular FormulaC30H33F3N6O
Molecular Weight550.63 g/mol
Exact Mass550.27
IUPAC Name1-[2-(2-methylimidazol-1-yl)-1-phenylethyl]-3-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]urea
SMILESCc1nccn1CC(NC(=O)NC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1)c1ccccc1
InChIInChI=1S/C30H33F3N6O/c1-22-34-14-18-38(22)21-28(24-5-3-2-4-6-24)36-29(40)35-26-12-15-37(16-13-26)19-23-11-17-39(20-23)27-9-7-25(8-10-27)30(31,32)33/h2-11,14,17-18,20,26,28H,12-13,15-16,19,21H2,1H3,(H2,35,36,40)
InChIKeyZWLGQCPYBKFAIX-UHFFFAOYSA-N
XLogP5.71
TPSA67.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.63
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-phenyl-3-[[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]carbamoylamino]propanoic acid
CID 45268644
N-[phenyl(pyridin-2-yl)methyl]-1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidine-4-carboxamide
CID 11548096
tert-butyl N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]carbamate
CID 11669010
1-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-3-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]urea
CID 45270303
3-(4-methoxyphenoxy)-N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]azetidine-1-carboxamide
CID 45272816
1-(1-benzylpiperidin-4-yl)-3-[2-methoxy-1-[3-(trifluoromethyl)phenyl]ethyl]urea
CID 86972447
3,4-difluorophenol;2-(3,4-difluorophenoxy)-N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetamide
CID 87873856
4-[3-[(4-hydroxypiperidin-1-yl)methyl]pyrrol-1-yl]benzoic acid
CID 69332255
N-(1-benzylpiperidin-4-yl)-2-[4-(trifluoromethyl)phenoxy]acetamide
CID 46488361
(2R,6R)-N-(1-benzylpiperidin-4-yl)-2,6-dimethyl-4-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 166704671
N-[2-(4-methoxyphenoxy)ethyl]-2-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetamide
CID 11627691
(2S)-2-[(1-benzylpiperidin-4-yl)carbamoylamino]-3-methylbutanoic acid
CID 945258

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methylimidazol-1-yl)-1-phenylethyl]-3-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]urea?
The IUPAC name of 1-[2-(2-methylimidazol-1-yl)-1-phenylethyl]-3-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]urea (CID 11635332) is 1-[2-(2-methylimidazol-1-yl)-1-phenylethyl]-3-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]urea.
What is the SMILES notation for 1-[2-(2-methylimidazol-1-yl)-1-phenylethyl]-3-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]urea?
The canonical SMILES for 1-[2-(2-methylimidazol-1-yl)-1-phenylethyl]-3-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]urea is Cc1nccn1CC(NC(=O)NC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1)c1ccccc1.
What is the InChIKey of 1-[2-(2-methylimidazol-1-yl)-1-phenylethyl]-3-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]urea?
The InChIKey is ZWLGQCPYBKFAIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F3N6O/c1-22-34-14-18-38(22)21-28(24-5-3-2-4-6-24)36-29(40)35-26-12-15-37(16-13-26)19-23-11-17-39(20-23)27-9-7-25(8-10-27)30(31,32)33/h2-11,14,17-18,20,26,28H,12-13,15-16,19,21H2,1H3,(H2,35,36,40).
What are the key properties of 1-[2-(2-methylimidazol-1-yl)-1-phenylethyl]-3-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]urea?
1-[2-(2-methylimidazol-1-yl)-1-phenylethyl]-3-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]urea has a molecular weight of 550.63 g/mol, XLogP of 5.71, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methylimidazol-1-yl)-1-phenylethyl]-3-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]urea is sourced from PubChem (CID 11635332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).