1-benzhydryl-3-[1-(5-methyl-3-pyridinyl)piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-6-one

C32H31F3N4O — CID 159114585

IUPAC1-benzhydryl-3-[1-(5-methyl-3-pyridinyl)piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-6-one
SMILESCc1cncc(N2CCC(c3nn(C(c4ccccc4)c4ccccc4)c4c3C(C(F)(F)F)CC(=O)C4)CC2)c1
InChIInChI=1S/C32H31F3N4O/c1-21-16-25(20-36-19-21)38-14-12-22(13-15-38)30-29-27(32(33,34)35)17-26(40)18-28(29)39(37-30)31(23-8-4-2-5-9-23)24-10-6-3-7-11-24/h2-11,16,19-20,22,27,31H,12-15,17-18H2,1H3
InChIKeyKEXOXHYGZCUOTE-UHFFFAOYSA-N
MW544.62 g/mol
LogP6.77
Rot. Bonds5

About 1-benzhydryl-3-[1-(5-methyl-3-pyridinyl)piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-6-one

1-benzhydryl-3-[1-(5-methyl-3-pyridinyl)piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-6-one (PubChem CID 159114585) has the molecular formula C32H31F3N4O and a molecular weight of 544.62 g/mol. Its IUPAC name is 1-benzhydryl-3-[1-(5-methyl-3-pyridinyl)piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-6-one.

Molecular Properties

Compound Name1-benzhydryl-3-[1-(5-methyl-3-pyridinyl)piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-6-one
PubChem CID159114585
Molecular FormulaC32H31F3N4O
Molecular Weight544.62 g/mol
Exact Mass544.24
IUPAC Name1-benzhydryl-3-[1-(5-methyl-3-pyridinyl)piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-6-one
SMILESCc1cncc(N2CCC(c3nn(C(c4ccccc4)c4ccccc4)c4c3C(C(F)(F)F)CC(=O)C4)CC2)c1
InChIInChI=1S/C32H31F3N4O/c1-21-16-25(20-36-19-21)38-14-12-22(13-15-38)30-29-27(32(33,34)35)17-26(40)18-28(29)39(37-30)31(23-8-4-2-5-9-23)24-10-6-3-7-11-24/h2-11,16,19-20,22,27,31H,12-15,17-18H2,1H3
InChIKeyKEXOXHYGZCUOTE-UHFFFAOYSA-N
XLogP6.77
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.62
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-benzhydryl-3-[1-(5-methyl-3-pyridinyl)piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

US10034861, Example 193
CID 136214896
1-[5-(4-Fluorophenyl)-2-methyl-4-pyridin-4-ylpyrazol-3-yl]-3-phenylpropan-2-one
CID 21992353
3-(2-Isoquinolin-5-ylpyrazol-3-yl)-1-[6-(trifluoromethyl)pyridin-3-yl]pyridazin-4-one
CID 46872608
2-(6-Fluoro-2-methyl-3-pyridinyl)-5-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]pyrazolo[4,3-c]cinnolin-3-one
CID 46897106
2-[1-(2-Fluorophenyl)pyrazol-3-yl]-1-[4-[(5-isocyano-2-pyridinyl)methyl]cyclohexyl]ethanone
CID 58034056
4-Pyridin-3-yl-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one
CID 58267593
1-(2-Methyl-4-pyridin-2-ylphenyl)-3-[5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]pyridazin-4-one
CID 58577775
2-[3-[2-[5-[3-Pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]acetyl]phenyl]propanenitrile
CID 71189635
N-ethyl-2-(4-fluorophenyl)-N-[1-(5-fluoro-3-pyridinyl)-3-methylpyrazol-4-yl]propanamide
CID 89878879
2-(2,5-Difluorophenyl)-1-[5-[3-(4-fluorophenyl)-1-methyl-4-pyridin-4-ylpyrazol-5-yl]-5-methylpyrrol-2-yl]ethanone
CID 90716542
3-[Cyclohexyl(methyl)amino]-5-[4-quinolin-3-yl-3-(trifluoromethyl)indazol-1-yl]pyridine-2-carboxamide
CID 91346217
6-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[4-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-6-fluorocyclohexa-2,4-diene-1-carboxamide
CID 118352884

Frequently Asked Questions

What is the IUPAC name of 1-benzhydryl-3-[1-(5-methyl-3-pyridinyl)piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-6-one?
The IUPAC name of 1-benzhydryl-3-[1-(5-methyl-3-pyridinyl)piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-6-one (CID 159114585) is 1-benzhydryl-3-[1-(5-methyl-3-pyridinyl)piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-6-one.
What is the SMILES notation for 1-benzhydryl-3-[1-(5-methyl-3-pyridinyl)piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-6-one?
The canonical SMILES for 1-benzhydryl-3-[1-(5-methyl-3-pyridinyl)piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-6-one is Cc1cncc(N2CCC(c3nn(C(c4ccccc4)c4ccccc4)c4c3C(C(F)(F)F)CC(=O)C4)CC2)c1.
What is the InChIKey of 1-benzhydryl-3-[1-(5-methyl-3-pyridinyl)piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-6-one?
The InChIKey is KEXOXHYGZCUOTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F3N4O/c1-21-16-25(20-36-19-21)38-14-12-22(13-15-38)30-29-27(32(33,34)35)17-26(40)18-28(29)39(37-30)31(23-8-4-2-5-9-23)24-10-6-3-7-11-24/h2-11,16,19-20,22,27,31H,12-15,17-18H2,1H3.
What are the key properties of 1-benzhydryl-3-[1-(5-methyl-3-pyridinyl)piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-6-one?
1-benzhydryl-3-[1-(5-methyl-3-pyridinyl)piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-6-one has a molecular weight of 544.62 g/mol, XLogP of 6.77, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzhydryl-3-[1-(5-methyl-3-pyridinyl)piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-6-one is sourced from PubChem (CID 159114585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).