methyl 4-[[benzyl-[1-[1H-imidazol-5-yl-[4-methyl-3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]carbamoyl]amino]benzoate

C33H34F3N5O3 — CID 91523385

IUPACmethyl 4-[[benzyl-[1-[1H-imidazol-5-yl-[4-methyl-3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]carbamoyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)N(Cc2ccccc2)C2CCN(C(c3ccc(C)c(C(F)(F)F)c3)c3cnc[nH]3)CC2)cc1
InChIInChI=1S/C33H34F3N5O3/c1-22-8-9-25(18-28(22)33(34,35)36)30(29-19-37-21-38-29)40-16-14-27(15-17-40)41(20-23-6-4-3-5-7-23)32(43)39-26-12-10-24(11-13-26)31(42)44-2/h3-13,18-19,21,27,30H,14-17,20H2,1-2H3,(H,37,38)(H,39,43)
InChIKeyDNOAKHDDGRAHBE-UHFFFAOYSA-N
MW605.66 g/mol
LogP6.81
Rot. Bonds8

About methyl 4-[[benzyl-[1-[1H-imidazol-5-yl-[4-methyl-3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]carbamoyl]amino]benzoate

methyl 4-[[benzyl-[1-[1H-imidazol-5-yl-[4-methyl-3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]carbamoyl]amino]benzoate (PubChem CID 91523385) has the molecular formula C33H34F3N5O3 and a molecular weight of 605.66 g/mol. Its IUPAC name is methyl 4-[[benzyl-[1-[1H-imidazol-5-yl-[4-methyl-3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]carbamoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[benzyl-[1-[1H-imidazol-5-yl-[4-methyl-3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]carbamoyl]amino]benzoate
PubChem CID91523385
Molecular FormulaC33H34F3N5O3
Molecular Weight605.66 g/mol
Exact Mass605.26
IUPAC Namemethyl 4-[[benzyl-[1-[1H-imidazol-5-yl-[4-methyl-3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]carbamoyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)N(Cc2ccccc2)C2CCN(C(c3ccc(C)c(C(F)(F)F)c3)c3cnc[nH]3)CC2)cc1
InChIInChI=1S/C33H34F3N5O3/c1-22-8-9-25(18-28(22)33(34,35)36)30(29-19-37-21-38-29)40-16-14-27(15-17-40)41(20-23-6-4-3-5-7-23)32(43)39-26-12-10-24(11-13-26)31(42)44-2/h3-13,18-19,21,27,30H,14-17,20H2,1-2H3,(H,37,38)(H,39,43)
InChIKeyDNOAKHDDGRAHBE-UHFFFAOYSA-N
XLogP6.81
TPSA90.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.66
LogP ≤ 56.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[[(2S)-2-amino-3-(4-carbamoyl-2,6-dimethylphenyl)propanoyl]-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]methyl]benzoic acid
CID 59345567
Methyl 2-phenyl-4-[[3-[(4-phenylphenyl)methyl]imidazol-4-yl]methylamino]benzoate
CID 10116294
ethyl 4-[({[2-(1H-imidazol-4-yl)ethyl]amino}carbonyl)amino]benzoate
CID 6460733
Methyl 5-[2-[5-(4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzamido)-2-methylphenyl]ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 58564713
Methyl 5-[5-(4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzamido)-2-methylbenzamido]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 68799169
methyl 5-[[5-[[4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 89891769
Methyl 4-[[3-[(2-aminophenyl)methyl]imidazol-4-yl]methylamino]-2-phenylbenzoate
CID 10273109
Methyl 3-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methylamino]-2-phenylphenyl]benzoate
CID 10368640
ethyl 4-[[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1H-imidazole-4-carbonyl]amino]benzoate
CID 16746644
Methyl 4-[[3-[(3-cyanophenyl)methyl]imidazol-4-yl]methylamino]-2-phenylbenzoate
CID 44157116
Methyl 4-[[3-[(3-aminophenyl)methyl]imidazol-4-yl]methylamino]-2-phenylbenzoate
CID 44157117
Methyl 4-[[3-[(3-fluorophenyl)methyl]imidazol-4-yl]methylamino]-2-phenylbenzoate
CID 44157118

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[benzyl-[1-[1H-imidazol-5-yl-[4-methyl-3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]carbamoyl]amino]benzoate?
The IUPAC name of methyl 4-[[benzyl-[1-[1H-imidazol-5-yl-[4-methyl-3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]carbamoyl]amino]benzoate (CID 91523385) is methyl 4-[[benzyl-[1-[1H-imidazol-5-yl-[4-methyl-3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]carbamoyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[benzyl-[1-[1H-imidazol-5-yl-[4-methyl-3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]carbamoyl]amino]benzoate?
The canonical SMILES for methyl 4-[[benzyl-[1-[1H-imidazol-5-yl-[4-methyl-3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]carbamoyl]amino]benzoate is COC(=O)c1ccc(NC(=O)N(Cc2ccccc2)C2CCN(C(c3ccc(C)c(C(F)(F)F)c3)c3cnc[nH]3)CC2)cc1.
What is the InChIKey of methyl 4-[[benzyl-[1-[1H-imidazol-5-yl-[4-methyl-3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]carbamoyl]amino]benzoate?
The InChIKey is DNOAKHDDGRAHBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F3N5O3/c1-22-8-9-25(18-28(22)33(34,35)36)30(29-19-37-21-38-29)40-16-14-27(15-17-40)41(20-23-6-4-3-5-7-23)32(43)39-26-12-10-24(11-13-26)31(42)44-2/h3-13,18-19,21,27,30H,14-17,20H2,1-2H3,(H,37,38)(H,39,43).
What are the key properties of methyl 4-[[benzyl-[1-[1H-imidazol-5-yl-[4-methyl-3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]carbamoyl]amino]benzoate?
methyl 4-[[benzyl-[1-[1H-imidazol-5-yl-[4-methyl-3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]carbamoyl]amino]benzoate has a molecular weight of 605.66 g/mol, XLogP of 6.81, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[benzyl-[1-[1H-imidazol-5-yl-[4-methyl-3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]carbamoyl]amino]benzoate is sourced from PubChem (CID 91523385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).