[(1S)-1-phenylethyl] 4-[[8-[[4-(trifluoromethyl)phenyl]methyl]imidazo[1,5-a]pyridine-1-carbonyl]amino]cyclohexane-1-carboxylate

C31H30F3N3O3 — CID 155402670

IUPAC[(1S)-1-phenylethyl] 4-[[8-[[4-(trifluoromethyl)phenyl]methyl]imidazo[1,5-a]pyridine-1-carbonyl]amino]cyclohexane-1-carboxylate
SMILESC[C@H](OC(=O)C1CCC(NC(=O)c2ncn3cccc(Cc4ccc(C(F)(F)F)cc4)c23)CC1)c1ccccc1
InChIInChI=1S/C31H30F3N3O3/c1-20(22-6-3-2-4-7-22)40-30(39)23-11-15-26(16-12-23)36-29(38)27-28-24(8-5-17-37(28)19-35-27)18-21-9-13-25(14-10-21)31(32,33)34/h2-10,13-14,17,19-20,23,26H,11-12,15-16,18H2,1H3,(H,36,38)/t20-,23?,26?/m0/s1
InChIKeyKRSYCZKDWLPBHL-VUIBPRDZSA-N
MW549.59 g/mol
LogP6.54
Rot. Bonds7

About [(1S)-1-phenylethyl] 4-[[8-[[4-(trifluoromethyl)phenyl]methyl]imidazo[1,5-a]pyridine-1-carbonyl]amino]cyclohexane-1-carboxylate

[(1S)-1-phenylethyl] 4-[[8-[[4-(trifluoromethyl)phenyl]methyl]imidazo[1,5-a]pyridine-1-carbonyl]amino]cyclohexane-1-carboxylate (PubChem CID 155402670) has the molecular formula C31H30F3N3O3 and a molecular weight of 549.59 g/mol. Its IUPAC name is [(1S)-1-phenylethyl] 4-[[8-[[4-(trifluoromethyl)phenyl]methyl]imidazo[1,5-a]pyridine-1-carbonyl]amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Name[(1S)-1-phenylethyl] 4-[[8-[[4-(trifluoromethyl)phenyl]methyl]imidazo[1,5-a]pyridine-1-carbonyl]amino]cyclohexane-1-carboxylate
PubChem CID155402670
Molecular FormulaC31H30F3N3O3
Molecular Weight549.59 g/mol
Exact Mass549.22
IUPAC Name[(1S)-1-phenylethyl] 4-[[8-[[4-(trifluoromethyl)phenyl]methyl]imidazo[1,5-a]pyridine-1-carbonyl]amino]cyclohexane-1-carboxylate
SMILESC[C@H](OC(=O)C1CCC(NC(=O)c2ncn3cccc(Cc4ccc(C(F)(F)F)cc4)c23)CC1)c1ccccc1
InChIInChI=1S/C31H30F3N3O3/c1-20(22-6-3-2-4-7-22)40-30(39)23-11-15-26(16-12-23)36-29(38)27-28-24(8-5-17-37(28)19-35-27)18-21-9-13-25(14-10-21)31(32,33)34/h2-10,13-14,17,19-20,23,26H,11-12,15-16,18H2,1H3,(H,36,38)/t20-,23?,26?/m0/s1
InChIKeyKRSYCZKDWLPBHL-VUIBPRDZSA-N
XLogP6.54
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.59
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[8-[[4-(trifluoromethyl)phenyl]methyl]imidazo[1,5-a]pyridine-1-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
CID 155390715
[(1S)-1-phenylethyl] 5-[[1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-3-carbonyl]amino]cyclooctane-1-carboxylate
CID 155739230
N-[(1S)-1-(4-methylphenyl)ethyl]-8-[[4-(trifluoromethyl)phenyl]methyl]imidazo[1,5-a]pyridine-1-carboxamide
CID 167695911
4-[[1-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 155402456
methyl 2-[3-[[8-[[4-(trifluoromethyl)phenyl]methyl]imidazo[1,5-a]pyridine-1-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]acetate
CID 155390857
methane;methyl 2-(3-amino-1-bicyclo[1.1.1]pentanyl)acetate;methyl 2-[3-[[8-[[4-(trifluoromethyl)phenyl]methyl]imidazo[1,5-a]pyridine-1-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]acetate;8-[[4-(trifluoromethyl)phenyl]methyl]imidazo[1,5-a]pyridine-1-carboxylic acid
CID 167599489
[(1S)-1-phenylethyl] 4-[(5-methyl-1H-pyrazole-4-carbonyl)amino]cyclohexane-1-carboxylate
CID 155402605
methyl 4-[[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]methyl]cyclohexane-1-carboxylate
CID 155402700
[(1S)-1-phenylethyl] 4-aminocyclohexane-1-carboxylate
CID 155402407
[(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 4-(trifluoromethyl)benzoate
CID 9415143
methyl 4-(2-phenylpropanoylamino)cyclohexane-1-carboxylate
CID 104917471
N-(4-pyrimidin-2-yloxycyclohexyl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 90633413

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-phenylethyl] 4-[[8-[[4-(trifluoromethyl)phenyl]methyl]imidazo[1,5-a]pyridine-1-carbonyl]amino]cyclohexane-1-carboxylate?
The IUPAC name of [(1S)-1-phenylethyl] 4-[[8-[[4-(trifluoromethyl)phenyl]methyl]imidazo[1,5-a]pyridine-1-carbonyl]amino]cyclohexane-1-carboxylate (CID 155402670) is [(1S)-1-phenylethyl] 4-[[8-[[4-(trifluoromethyl)phenyl]methyl]imidazo[1,5-a]pyridine-1-carbonyl]amino]cyclohexane-1-carboxylate.
What is the SMILES notation for [(1S)-1-phenylethyl] 4-[[8-[[4-(trifluoromethyl)phenyl]methyl]imidazo[1,5-a]pyridine-1-carbonyl]amino]cyclohexane-1-carboxylate?
The canonical SMILES for [(1S)-1-phenylethyl] 4-[[8-[[4-(trifluoromethyl)phenyl]methyl]imidazo[1,5-a]pyridine-1-carbonyl]amino]cyclohexane-1-carboxylate is C[C@H](OC(=O)C1CCC(NC(=O)c2ncn3cccc(Cc4ccc(C(F)(F)F)cc4)c23)CC1)c1ccccc1.
What is the InChIKey of [(1S)-1-phenylethyl] 4-[[8-[[4-(trifluoromethyl)phenyl]methyl]imidazo[1,5-a]pyridine-1-carbonyl]amino]cyclohexane-1-carboxylate?
The InChIKey is KRSYCZKDWLPBHL-VUIBPRDZSA-N. The full InChI is InChI=1S/C31H30F3N3O3/c1-20(22-6-3-2-4-7-22)40-30(39)23-11-15-26(16-12-23)36-29(38)27-28-24(8-5-17-37(28)19-35-27)18-21-9-13-25(14-10-21)31(32,33)34/h2-10,13-14,17,19-20,23,26H,11-12,15-16,18H2,1H3,(H,36,38)/t20-,23?,26?/m0/s1.
What are the key properties of [(1S)-1-phenylethyl] 4-[[8-[[4-(trifluoromethyl)phenyl]methyl]imidazo[1,5-a]pyridine-1-carbonyl]amino]cyclohexane-1-carboxylate?
[(1S)-1-phenylethyl] 4-[[8-[[4-(trifluoromethyl)phenyl]methyl]imidazo[1,5-a]pyridine-1-carbonyl]amino]cyclohexane-1-carboxylate has a molecular weight of 549.59 g/mol, XLogP of 6.54, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-phenylethyl] 4-[[8-[[4-(trifluoromethyl)phenyl]methyl]imidazo[1,5-a]pyridine-1-carbonyl]amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 155402670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).