[(2S)-1-[1-[2,4-dimethyl-6-[5-(trifluoromethyl)-3-pyridinyl]pyridine-3-carbonyl]piperidin-4-yl]pyrrolidin-2-yl]methyl benzoate

C31H33F3N4O3 — CID 66901608

IUPAC[(2S)-1-[1-[2,4-dimethyl-6-[5-(trifluoromethyl)-3-pyridinyl]pyridine-3-carbonyl]piperidin-4-yl]pyrrolidin-2-yl]methyl benzoate
SMILESCc1cc(-c2cncc(C(F)(F)F)c2)nc(C)c1C(=O)N1CCC(N2CCC[C@H]2COC(=O)c2ccccc2)CC1
InChIInChI=1S/C31H33F3N4O3/c1-20-15-27(23-16-24(18-35-17-23)31(32,33)34)36-21(2)28(20)29(39)37-13-10-25(11-14-37)38-12-6-9-26(38)19-41-30(40)22-7-4-3-5-8-22/h3-5,7-8,15-18,25-26H,6,9-14,19H2,1-2H3/t26-/m0/s1
InChIKeyAIKIYKHCSHZBPS-SANMLTNESA-N
MW566.62 g/mol
LogP5.71
Rot. Bonds6

About [(2S)-1-[1-[2,4-dimethyl-6-[5-(trifluoromethyl)-3-pyridinyl]pyridine-3-carbonyl]piperidin-4-yl]pyrrolidin-2-yl]methyl benzoate

[(2S)-1-[1-[2,4-dimethyl-6-[5-(trifluoromethyl)-3-pyridinyl]pyridine-3-carbonyl]piperidin-4-yl]pyrrolidin-2-yl]methyl benzoate (PubChem CID 66901608) has the molecular formula C31H33F3N4O3 and a molecular weight of 566.62 g/mol. Its IUPAC name is [(2S)-1-[1-[2,4-dimethyl-6-[5-(trifluoromethyl)-3-pyridinyl]pyridine-3-carbonyl]piperidin-4-yl]pyrrolidin-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2S)-1-[1-[2,4-dimethyl-6-[5-(trifluoromethyl)-3-pyridinyl]pyridine-3-carbonyl]piperidin-4-yl]pyrrolidin-2-yl]methyl benzoate
PubChem CID66901608
Molecular FormulaC31H33F3N4O3
Molecular Weight566.62 g/mol
Exact Mass566.25
IUPAC Name[(2S)-1-[1-[2,4-dimethyl-6-[5-(trifluoromethyl)-3-pyridinyl]pyridine-3-carbonyl]piperidin-4-yl]pyrrolidin-2-yl]methyl benzoate
SMILESCc1cc(-c2cncc(C(F)(F)F)c2)nc(C)c1C(=O)N1CCC(N2CCC[C@H]2COC(=O)c2ccccc2)CC1
InChIInChI=1S/C31H33F3N4O3/c1-20-15-27(23-16-24(18-35-17-23)31(32,33)34)36-21(2)28(20)29(39)37-13-10-25(11-14-37)38-12-6-9-26(38)19-41-30(40)22-7-4-3-5-8-22/h3-5,7-8,15-18,25-26H,6,9-14,19H2,1-2H3/t26-/m0/s1
InChIKeyAIKIYKHCSHZBPS-SANMLTNESA-N
XLogP5.71
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.62
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S)-1-methylpyrrolidin-2-yl]methyl quinoline-3-carboxylate
CID 73347339
Ethyl 6,7-difluoro-4-morpholin-4-ylquinoline-3-carboxylate
CID 1511941
8-N-[(1R)-1-phenylpropyl]-6-N-[(1R)-1-[6-(trifluoromethyl)pyridin-3-yl]propyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6,8-dicarboxamide
CID 71695882
6-N-[(1R)-1-phenylpropyl]-8-N-[(1R)-1-[6-(trifluoromethyl)pyridin-3-yl]propyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6,8-dicarboxamide
CID 71696001
8-N-[(1R)-1-phenylpropyl]-6-N-[(1R)-1-[2-(trifluoromethyl)pyridin-3-yl]propyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6,8-dicarboxamide
CID 89733882
8-N-[(1R)-1-phenylpropyl]-6-N-[(1R)-1-[5-(trifluoromethyl)pyridin-3-yl]propyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6,8-dicarboxamide
CID 89733886
Benzyl 4-[5-methyl-1-(3-morpholin-4-ylpropyl)-4-[[3-(trifluoromethyl)phenyl]carbamoyl]pyrrol-2-yl]piperidine-1-carboxylate
CID 89944657
US9790230, Example 44
CID 118700345
US9790230, Example 72
CID 118700382
methyl 2-[4-oxo-5-(2,2,2-trifluoroethyl)-9bH-pyrazolo[4,3-c]quinolin-7-yl]pyridine-3-carboxylate
CID 121237926
methyl 3-[4-oxo-5-(2,2,2-trifluoroethyl)-9bH-pyrazolo[4,3-c][1,5]naphthyridin-7-yl]pyridine-2-carboxylate
CID 145453032
N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-5-[1-[(4-fluorophenyl)methoxy]ethyl]-6-methylindolizine-7-carboxamide
CID 156907466

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[1-[2,4-dimethyl-6-[5-(trifluoromethyl)-3-pyridinyl]pyridine-3-carbonyl]piperidin-4-yl]pyrrolidin-2-yl]methyl benzoate?
The IUPAC name of [(2S)-1-[1-[2,4-dimethyl-6-[5-(trifluoromethyl)-3-pyridinyl]pyridine-3-carbonyl]piperidin-4-yl]pyrrolidin-2-yl]methyl benzoate (CID 66901608) is [(2S)-1-[1-[2,4-dimethyl-6-[5-(trifluoromethyl)-3-pyridinyl]pyridine-3-carbonyl]piperidin-4-yl]pyrrolidin-2-yl]methyl benzoate.
What is the SMILES notation for [(2S)-1-[1-[2,4-dimethyl-6-[5-(trifluoromethyl)-3-pyridinyl]pyridine-3-carbonyl]piperidin-4-yl]pyrrolidin-2-yl]methyl benzoate?
The canonical SMILES for [(2S)-1-[1-[2,4-dimethyl-6-[5-(trifluoromethyl)-3-pyridinyl]pyridine-3-carbonyl]piperidin-4-yl]pyrrolidin-2-yl]methyl benzoate is Cc1cc(-c2cncc(C(F)(F)F)c2)nc(C)c1C(=O)N1CCC(N2CCC[C@H]2COC(=O)c2ccccc2)CC1.
What is the InChIKey of [(2S)-1-[1-[2,4-dimethyl-6-[5-(trifluoromethyl)-3-pyridinyl]pyridine-3-carbonyl]piperidin-4-yl]pyrrolidin-2-yl]methyl benzoate?
The InChIKey is AIKIYKHCSHZBPS-SANMLTNESA-N. The full InChI is InChI=1S/C31H33F3N4O3/c1-20-15-27(23-16-24(18-35-17-23)31(32,33)34)36-21(2)28(20)29(39)37-13-10-25(11-14-37)38-12-6-9-26(38)19-41-30(40)22-7-4-3-5-8-22/h3-5,7-8,15-18,25-26H,6,9-14,19H2,1-2H3/t26-/m0/s1.
What are the key properties of [(2S)-1-[1-[2,4-dimethyl-6-[5-(trifluoromethyl)-3-pyridinyl]pyridine-3-carbonyl]piperidin-4-yl]pyrrolidin-2-yl]methyl benzoate?
[(2S)-1-[1-[2,4-dimethyl-6-[5-(trifluoromethyl)-3-pyridinyl]pyridine-3-carbonyl]piperidin-4-yl]pyrrolidin-2-yl]methyl benzoate has a molecular weight of 566.62 g/mol, XLogP of 5.71, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[1-[2,4-dimethyl-6-[5-(trifluoromethyl)-3-pyridinyl]pyridine-3-carbonyl]piperidin-4-yl]pyrrolidin-2-yl]methyl benzoate is sourced from PubChem (CID 66901608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).