ethyl 3-[(1-benzylimidazol-2-yl)methyl]-1-[[4-(trifluoromethyl)phenyl]carbamoyl]piperidine-3-carboxylate

C27H29F3N4O3 — CID 59438066

IUPACethyl 3-[(1-benzylimidazol-2-yl)methyl]-1-[[4-(trifluoromethyl)phenyl]carbamoyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1(Cc2nccn2Cc2ccccc2)CCCN(C(=O)Nc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C27H29F3N4O3/c1-2-37-24(35)26(17-23-31-14-16-33(23)18-20-7-4-3-5-8-20)13-6-15-34(19-26)25(36)32-22-11-9-21(10-12-22)27(28,29)30/h3-5,7-12,14,16H,2,6,13,15,17-19H2,1H3,(H,32,36)
InChIKeyBLSSAMOJNNRQAZ-UHFFFAOYSA-N
MW514.55 g/mol
LogP5.37
Rot. Bonds7

About ethyl 3-[(1-benzylimidazol-2-yl)methyl]-1-[[4-(trifluoromethyl)phenyl]carbamoyl]piperidine-3-carboxylate

ethyl 3-[(1-benzylimidazol-2-yl)methyl]-1-[[4-(trifluoromethyl)phenyl]carbamoyl]piperidine-3-carboxylate (PubChem CID 59438066) has the molecular formula C27H29F3N4O3 and a molecular weight of 514.55 g/mol. Its IUPAC name is ethyl 3-[(1-benzylimidazol-2-yl)methyl]-1-[[4-(trifluoromethyl)phenyl]carbamoyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(1-benzylimidazol-2-yl)methyl]-1-[[4-(trifluoromethyl)phenyl]carbamoyl]piperidine-3-carboxylate
PubChem CID59438066
Molecular FormulaC27H29F3N4O3
Molecular Weight514.55 g/mol
Exact Mass514.22
IUPAC Nameethyl 3-[(1-benzylimidazol-2-yl)methyl]-1-[[4-(trifluoromethyl)phenyl]carbamoyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1(Cc2nccn2Cc2ccccc2)CCCN(C(=O)Nc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C27H29F3N4O3/c1-2-37-24(35)26(17-23-31-14-16-33(23)18-20-7-4-3-5-8-20)13-6-15-34(19-26)25(36)32-22-11-9-21(10-12-22)27(28,29)30/h3-5,7-12,14,16H,2,6,13,15,17-19H2,1H3,(H,32,36)
InChIKeyBLSSAMOJNNRQAZ-UHFFFAOYSA-N
XLogP5.37
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.55
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (3S)-3-benzyl-1-[(1-ethylimidazol-2-yl)methyl]piperidine-3-carboxylate
CID 26411319
ethyl (3S)-3-benzyl-1-[(2-chlorophenyl)carbamoyl]piperidine-3-carboxylate
CID 26411375
ethyl (3R)-3-benzyl-1-[(2-chloro-6-methylphenyl)carbamoyl]piperidine-3-carboxylate
CID 42396158
ethyl (3S)-1-[(3-acetylphenyl)carbamoyl]-3-[(3-chlorophenyl)methyl]piperidine-3-carboxylate
CID 25367651
ethyl 3-benzyl-1-[(2,3-dimethylphenyl)carbamoyl]piperidine-3-carboxylate
CID 45249170
ethyl (3R)-1-[(1-ethylimidazol-2-yl)methyl]-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
CID 42290792
3-[1-[(4-chlorophenyl)carbamoyl]-3-[4-(trifluoromethyl)phenyl]piperidin-3-yl]propanoic acid
CID 46883032
ethyl (3R)-3-[(3-chlorophenyl)methyl]-1-(propan-2-ylcarbamoyl)piperidine-3-carboxylate
CID 26390875
1-[(1-benzylimidazol-2-yl)methyl]-1-(furan-2-ylmethyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 42818883
3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-N-(4-chlorophenyl)-3-phenylpiperidine-1-carboxamide
CID 42646198
ethyl (3R)-1-[(2-fluorophenyl)carbamoyl]-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
CID 42564543
ethyl (3R)-3-[(3-chlorophenyl)methyl]-1-(4-methyl-1,3-oxazole-5-carbonyl)piperidine-3-carboxylate
CID 42507715

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(1-benzylimidazol-2-yl)methyl]-1-[[4-(trifluoromethyl)phenyl]carbamoyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 3-[(1-benzylimidazol-2-yl)methyl]-1-[[4-(trifluoromethyl)phenyl]carbamoyl]piperidine-3-carboxylate (CID 59438066) is ethyl 3-[(1-benzylimidazol-2-yl)methyl]-1-[[4-(trifluoromethyl)phenyl]carbamoyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 3-[(1-benzylimidazol-2-yl)methyl]-1-[[4-(trifluoromethyl)phenyl]carbamoyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 3-[(1-benzylimidazol-2-yl)methyl]-1-[[4-(trifluoromethyl)phenyl]carbamoyl]piperidine-3-carboxylate is CCOC(=O)C1(Cc2nccn2Cc2ccccc2)CCCN(C(=O)Nc2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of ethyl 3-[(1-benzylimidazol-2-yl)methyl]-1-[[4-(trifluoromethyl)phenyl]carbamoyl]piperidine-3-carboxylate?
The InChIKey is BLSSAMOJNNRQAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N4O3/c1-2-37-24(35)26(17-23-31-14-16-33(23)18-20-7-4-3-5-8-20)13-6-15-34(19-26)25(36)32-22-11-9-21(10-12-22)27(28,29)30/h3-5,7-12,14,16H,2,6,13,15,17-19H2,1H3,(H,32,36).
What are the key properties of ethyl 3-[(1-benzylimidazol-2-yl)methyl]-1-[[4-(trifluoromethyl)phenyl]carbamoyl]piperidine-3-carboxylate?
ethyl 3-[(1-benzylimidazol-2-yl)methyl]-1-[[4-(trifluoromethyl)phenyl]carbamoyl]piperidine-3-carboxylate has a molecular weight of 514.55 g/mol, XLogP of 5.37, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(1-benzylimidazol-2-yl)methyl]-1-[[4-(trifluoromethyl)phenyl]carbamoyl]piperidine-3-carboxylate is sourced from PubChem (CID 59438066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).