[(2R)-2-benzhydrylpyrrolidin-1-yl]-[5-[(4,4-difluoropiperidin-1-yl)methyl]-4-pyridin-3-yl-1,2,4-triazol-3-yl]methanone

C31H32F2N6O — CID 134810862

IUPAC[(2R)-2-benzhydrylpyrrolidin-1-yl]-[5-[(4,4-difluoropiperidin-1-yl)methyl]-4-pyridin-3-yl-1,2,4-triazol-3-yl]methanone
SMILESO=C(c1nnc(CN2CCC(F)(F)CC2)n1-c1cccnc1)N1CCC[C@@H]1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H32F2N6O/c32-31(33)15-19-37(20-16-31)22-27-35-36-29(39(27)25-13-7-17-34-21-25)30(40)38-18-8-14-26(38)28(23-9-3-1-4-10-23)24-11-5-2-6-12-24/h1-7,9-13,17,21,26,28H,8,14-16,18-20,22H2/t26-/m1/s1
InChIKeyQSJXDQZTWSNIAT-AREMUKBSSA-N
MW542.63 g/mol
LogP5.33
Rot. Bonds7

About [(2R)-2-benzhydrylpyrrolidin-1-yl]-[5-[(4,4-difluoropiperidin-1-yl)methyl]-4-pyridin-3-yl-1,2,4-triazol-3-yl]methanone

[(2R)-2-benzhydrylpyrrolidin-1-yl]-[5-[(4,4-difluoropiperidin-1-yl)methyl]-4-pyridin-3-yl-1,2,4-triazol-3-yl]methanone (PubChem CID 134810862) has the molecular formula C31H32F2N6O and a molecular weight of 542.63 g/mol. Its IUPAC name is [(2R)-2-benzhydrylpyrrolidin-1-yl]-[5-[(4,4-difluoropiperidin-1-yl)methyl]-4-pyridin-3-yl-1,2,4-triazol-3-yl]methanone.

Molecular Properties

Compound Name[(2R)-2-benzhydrylpyrrolidin-1-yl]-[5-[(4,4-difluoropiperidin-1-yl)methyl]-4-pyridin-3-yl-1,2,4-triazol-3-yl]methanone
PubChem CID134810862
Molecular FormulaC31H32F2N6O
Molecular Weight542.63 g/mol
Exact Mass542.26
IUPAC Name[(2R)-2-benzhydrylpyrrolidin-1-yl]-[5-[(4,4-difluoropiperidin-1-yl)methyl]-4-pyridin-3-yl-1,2,4-triazol-3-yl]methanone
SMILESO=C(c1nnc(CN2CCC(F)(F)CC2)n1-c1cccnc1)N1CCC[C@@H]1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H32F2N6O/c32-31(33)15-19-37(20-16-31)22-27-35-36-29(39(27)25-13-7-17-34-21-25)30(40)38-18-8-14-26(38)28(23-9-3-1-4-10-23)24-11-5-2-6-12-24/h1-7,9-13,17,21,26,28H,8,14-16,18-20,22H2/t26-/m1/s1
InChIKeyQSJXDQZTWSNIAT-AREMUKBSSA-N
XLogP5.33
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.63
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(2R)-2-benzhydrylpyrrolidin-1-yl]-[5-[(4,4-difluoropiperidin-1-yl)methyl]-4-pyridin-3-yl-1,2,4-triazol-3-yl]methanone with MolForge

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Related Compounds

2-[4-(4-Fluoro-3-methylphenyl)-2-(4-fluorophenyl)imidazol-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 71585302
2-[4-(4-Fluoro-3-methylphenyl)-2-phenylimidazol-1-yl]-1-(4-pyridazin-3-ylpiperazin-1-yl)ethanone
CID 71586585
2-[4-(4-Fluoro-3-methylphenyl)-2-phenylimidazol-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 71586682
2-[2-Cyclohexyl-4-(4-fluoro-3-methylphenyl)imidazol-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 73346313
(6S)-6-methyl-7-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-3-pyrazin-2-yl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 86279088
(6S)-6-methyl-3-pyrazin-2-yl-7-[[3-(trifluoromethyl)phenyl]methyl]-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 86279091
(6-(Pyrrolidin-1-yl)imidazo[1,2-b]pyridazin-2-yl)(4-(2-(trifluoromethyl)phenyl)piperidin-1-yl) methanone
CID 117607520
(6-(Trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl)(4-(2-(trifluoromethyl)phenyl)piperidin-1-yl)methanone
CID 117607570
(6-Fluoro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)(4-(2-(trifluoromethyl)phenyl)piperidin-1-yl)methanone
CID 118872290
3-(4-(2-(Trifluoromethyl)phenyl)piperidine-1-carbonyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile
CID 118872292
(6-Methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)(4-(2-(trifluoromethyl)phenyl) piperidin-1-yl)methanone
CID 118872366
1,5-diphenyl-N-(pyridin-3-ylmethyl)-1H-1,2,4-triazole-3-carboxamide
CID 17052339

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-benzhydrylpyrrolidin-1-yl]-[5-[(4,4-difluoropiperidin-1-yl)methyl]-4-pyridin-3-yl-1,2,4-triazol-3-yl]methanone?
The IUPAC name of [(2R)-2-benzhydrylpyrrolidin-1-yl]-[5-[(4,4-difluoropiperidin-1-yl)methyl]-4-pyridin-3-yl-1,2,4-triazol-3-yl]methanone (CID 134810862) is [(2R)-2-benzhydrylpyrrolidin-1-yl]-[5-[(4,4-difluoropiperidin-1-yl)methyl]-4-pyridin-3-yl-1,2,4-triazol-3-yl]methanone.
What is the SMILES notation for [(2R)-2-benzhydrylpyrrolidin-1-yl]-[5-[(4,4-difluoropiperidin-1-yl)methyl]-4-pyridin-3-yl-1,2,4-triazol-3-yl]methanone?
The canonical SMILES for [(2R)-2-benzhydrylpyrrolidin-1-yl]-[5-[(4,4-difluoropiperidin-1-yl)methyl]-4-pyridin-3-yl-1,2,4-triazol-3-yl]methanone is O=C(c1nnc(CN2CCC(F)(F)CC2)n1-c1cccnc1)N1CCC[C@@H]1C(c1ccccc1)c1ccccc1.
What is the InChIKey of [(2R)-2-benzhydrylpyrrolidin-1-yl]-[5-[(4,4-difluoropiperidin-1-yl)methyl]-4-pyridin-3-yl-1,2,4-triazol-3-yl]methanone?
The InChIKey is QSJXDQZTWSNIAT-AREMUKBSSA-N. The full InChI is InChI=1S/C31H32F2N6O/c32-31(33)15-19-37(20-16-31)22-27-35-36-29(39(27)25-13-7-17-34-21-25)30(40)38-18-8-14-26(38)28(23-9-3-1-4-10-23)24-11-5-2-6-12-24/h1-7,9-13,17,21,26,28H,8,14-16,18-20,22H2/t26-/m1/s1.
What are the key properties of [(2R)-2-benzhydrylpyrrolidin-1-yl]-[5-[(4,4-difluoropiperidin-1-yl)methyl]-4-pyridin-3-yl-1,2,4-triazol-3-yl]methanone?
[(2R)-2-benzhydrylpyrrolidin-1-yl]-[5-[(4,4-difluoropiperidin-1-yl)methyl]-4-pyridin-3-yl-1,2,4-triazol-3-yl]methanone has a molecular weight of 542.63 g/mol, XLogP of 5.33, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-benzhydrylpyrrolidin-1-yl]-[5-[(4,4-difluoropiperidin-1-yl)methyl]-4-pyridin-3-yl-1,2,4-triazol-3-yl]methanone is sourced from PubChem (CID 134810862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).