(4S,5S)-1-benzhydryl-5-hydroxy-3-[1-[4-(piperidine-1-carbonyl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-6-one;(4R,5R)-1-benzhydryl-5-hydroxy-3-[1-[4-(piperidine-1-carbonyl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-6-one

C76H74F12N10O6 — CID 158405198

IUPAC(4S,5S)-1-benzhydryl-5-hydroxy-3-[1-[4-(piperidine-1-carbonyl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-6-one;(4R,5R)-1-benzhydryl-5-hydroxy-3-[1-[4-(piperidine-1-carbonyl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-6-one
SMILESO=C1Cc2c(c(C3CCN(c4cc(C(=O)N5CCCCC5)c(C(F)(F)F)cn4)CC3)nn2C(c2ccccc2)c2ccccc2)[C@@H](C(F)(F)F)[C@H]1O.O=C1Cc2c(c(C3CCN(c4cc(C(=O)N5CCCCC5)c(C(F)(F)F)cn4)CC3)nn2C(c2ccccc2)c2ccccc2)[C@H](C(F)(F)F)[C@@H]1O
InChIInChI=1S/2C38H37F6N5O3/c2*39-37(40,41)27-22-45-30(20-26(27)36(52)48-16-8-3-9-17-48)47-18-14-23(15-19-47)33-31-28(21-29(50)35(51)32(31)38(42,43)44)49(46-33)34(24-10-4-1-5-11-24)25-12-6-2-7-13-25/h2*1-2,4-7,10-13,20,22-23,32,34-35,51H,3,8-9,14-19,21H2/t2*32-,35+/m10/s1
InChIKeyGYPIFAXOHRKFIG-MFASXGPWSA-N
MW1451.47 g/mol
LogP14.15
Rot. Bonds12

About (4S,5S)-1-benzhydryl-5-hydroxy-3-[1-[4-(piperidine-1-carbonyl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-6-one;(4R,5R)-1-benzhydryl-5-hydroxy-3-[1-[4-(piperidine-1-carbonyl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-6-one

(4S,5S)-1-benzhydryl-5-hydroxy-3-[1-[4-(piperidine-1-carbonyl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-6-one;(4R,5R)-1-benzhydryl-5-hydroxy-3-[1-[4-(piperidine-1-carbonyl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-6-one (PubChem CID 158405198) has the molecular formula C76H74F12N10O6 and a molecular weight of 1451.47 g/mol. Its IUPAC name is (4S,5S)-1-benzhydryl-5-hydroxy-3-[1-[4-(piperidine-1-carbonyl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-6-one;(4R,5R)-1-benzhydryl-5-hydroxy-3-[1-[4-(piperidine-1-carbonyl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-6-one.

Molecular Properties

Compound Name(4S,5S)-1-benzhydryl-5-hydroxy-3-[1-[4-(piperidine-1-carbonyl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-6-one;(4R,5R)-1-benzhydryl-5-hydroxy-3-[1-[4-(piperidine-1-carbonyl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-6-one
PubChem CID158405198
Molecular FormulaC76H74F12N10O6
Molecular Weight1451.47 g/mol
Exact Mass1450.56
IUPAC Name(4S,5S)-1-benzhydryl-5-hydroxy-3-[1-[4-(piperidine-1-carbonyl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-6-one;(4R,5R)-1-benzhydryl-5-hydroxy-3-[1-[4-(piperidine-1-carbonyl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-6-one
SMILESO=C1Cc2c(c(C3CCN(c4cc(C(=O)N5CCCCC5)c(C(F)(F)F)cn4)CC3)nn2C(c2ccccc2)c2ccccc2)[C@@H](C(F)(F)F)[C@H]1O.O=C1Cc2c(c(C3CCN(c4cc(C(=O)N5CCCCC5)c(C(F)(F)F)cn4)CC3)nn2C(c2ccccc2)c2ccccc2)[C@H](C(F)(F)F)[C@@H]1O
InChIInChI=1S/2C38H37F6N5O3/c2*39-37(40,41)27-22-45-30(20-26(27)36(52)48-16-8-3-9-17-48)47-18-14-23(15-19-47)33-31-28(21-29(50)35(51)32(31)38(42,43)44)49(46-33)34(24-10-4-1-5-11-24)25-12-6-2-7-13-25/h2*1-2,4-7,10-13,20,22-23,32,34-35,51H,3,8-9,14-19,21H2/t2*32-,35+/m10/s1
InChIKeyGYPIFAXOHRKFIG-MFASXGPWSA-N
XLogP14.15
TPSA183.12 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001451.47
LogP ≤ 514.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze (4S,5S)-1-benzhydryl-5-hydroxy-3-[1-[4-(piperidine-1-carbonyl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-6-one;(4R,5R)-1-benzhydryl-5-hydroxy-3-[1-[4-(piperidine-1-carbonyl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-6-one with MolForge

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Related Compounds

(4S,5S)-1-benzhydryl-5-hydroxy-3-[1-[4-(piperidine-1-carbonyl)-5-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[3,4-b]pyridin-6-one
CID 136962944
(4R,5R)-1-benzhydryl-5-hydroxy-3-[1-[4-(piperidine-1-carbonyl)-5-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[3,4-b]pyridin-6-one
CID 136962948
1-benzhydryl-5-hydroxy-3-[1-[4-(piperidine-1-carbonyl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 137082684
benzyl 2-[4-[(4S,5S)-1-benzhydryl-5-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-3-yl]piperidin-1-yl]-5-(trifluoromethyl)pyridine-4-carboxylate;benzyl 2-[4-[(4R,5R)-1-benzhydryl-5-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-3-yl]piperidin-1-yl]-5-(trifluoromethyl)pyridine-4-carboxylate
CID 157077633
benzyl 2-[4-[(4R,5R)-1-benzhydryl-5-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-3-yl]piperidin-1-yl]-5-(trifluoromethyl)pyridine-4-carboxylate
CID 157077635
(4S,5R)-1-benzhydryl-5-hydroxy-4-(trifluoromethyl)-3-[1-[6-(trifluoromethyl)pyridazin-3-yl]piperidin-4-yl]-5,7-dihydro-4H-indazol-6-one;(4R,5S)-1-benzhydryl-5-hydroxy-4-(trifluoromethyl)-3-[1-[6-(trifluoromethyl)pyridazin-3-yl]piperidin-4-yl]-5,7-dihydro-4H-indazol-6-one
CID 157180639
(4S,5S)-1-benzhydryl-5-hydroxy-4-(trifluoromethyl)-3-[1-[6-(trifluoromethyl)pyridazin-3-yl]piperidin-4-yl]-5,7-dihydro-4H-indazol-6-one;(4R,5R)-1-benzhydryl-5-hydroxy-4-(trifluoromethyl)-3-[1-[6-(trifluoromethyl)pyridazin-3-yl]piperidin-4-yl]-5,7-dihydro-4H-indazol-6-one
CID 157180642
benzyl 2-[4-[(4R,5S)-1-benzhydryl-5-methyl-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-3-yl]piperidin-1-yl]-5-(trifluoromethyl)pyridine-4-carboxylate;benzyl 2-[4-[(4S,5R)-1-benzhydryl-5-methyl-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-3-yl]piperidin-1-yl]-5-(trifluoromethyl)pyridine-4-carboxylate
CID 157488876
(4S,5S)-1-benzhydryl-3-[1-[5-(difluoromethoxy)-2-pyridinyl]piperidin-4-yl]-5-hydroxy-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-6-one;(4R,5R)-1-benzhydryl-3-[1-[5-(difluoromethoxy)-2-pyridinyl]piperidin-4-yl]-5-hydroxy-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-6-one
CID 157766781
(4S,5S)-1-benzhydryl-5-hydroxy-3-[1-(4-methyl-2-pyridinyl)piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-6-one;(4R,5R)-1-benzhydryl-5-hydroxy-3-[1-(4-methyl-2-pyridinyl)piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-6-one
CID 158082791
6-[4-[(4S,5S)-1-benzhydryl-5-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-3-yl]piperidin-1-yl]-4-methylpyridine-3-carbonitrile;6-[4-[(4R,5R)-1-benzhydryl-5-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-3-yl]piperidin-1-yl]-4-methylpyridine-3-carbonitrile
CID 158317553
(4S,5R)-1-benzhydryl-5-hydroxy-4-(trifluoromethyl)-3-[1-[5-(trifluoromethyl)pyrazin-2-yl]piperidin-4-yl]-5,7-dihydro-4H-indazol-6-one;(4R,5S)-1-benzhydryl-5-hydroxy-4-(trifluoromethyl)-3-[1-[5-(trifluoromethyl)pyrazin-2-yl]piperidin-4-yl]-5,7-dihydro-4H-indazol-6-one
CID 158812459

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-1-benzhydryl-5-hydroxy-3-[1-[4-(piperidine-1-carbonyl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-6-one;(4R,5R)-1-benzhydryl-5-hydroxy-3-[1-[4-(piperidine-1-carbonyl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-6-one?
The IUPAC name of (4S,5S)-1-benzhydryl-5-hydroxy-3-[1-[4-(piperidine-1-carbonyl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-6-one;(4R,5R)-1-benzhydryl-5-hydroxy-3-[1-[4-(piperidine-1-carbonyl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-6-one (CID 158405198) is (4S,5S)-1-benzhydryl-5-hydroxy-3-[1-[4-(piperidine-1-carbonyl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-6-one;(4R,5R)-1-benzhydryl-5-hydroxy-3-[1-[4-(piperidine-1-carbonyl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-6-one.
What is the SMILES notation for (4S,5S)-1-benzhydryl-5-hydroxy-3-[1-[4-(piperidine-1-carbonyl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-6-one;(4R,5R)-1-benzhydryl-5-hydroxy-3-[1-[4-(piperidine-1-carbonyl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-6-one?
The canonical SMILES for (4S,5S)-1-benzhydryl-5-hydroxy-3-[1-[4-(piperidine-1-carbonyl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-6-one;(4R,5R)-1-benzhydryl-5-hydroxy-3-[1-[4-(piperidine-1-carbonyl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-6-one is O=C1Cc2c(c(C3CCN(c4cc(C(=O)N5CCCCC5)c(C(F)(F)F)cn4)CC3)nn2C(c2ccccc2)c2ccccc2)[C@@H](C(F)(F)F)[C@H]1O.O=C1Cc2c(c(C3CCN(c4cc(C(=O)N5CCCCC5)c(C(F)(F)F)cn4)CC3)nn2C(c2ccccc2)c2ccccc2)[C@H](C(F)(F)F)[C@@H]1O.
What is the InChIKey of (4S,5S)-1-benzhydryl-5-hydroxy-3-[1-[4-(piperidine-1-carbonyl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-6-one;(4R,5R)-1-benzhydryl-5-hydroxy-3-[1-[4-(piperidine-1-carbonyl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-6-one?
The InChIKey is GYPIFAXOHRKFIG-MFASXGPWSA-N. The full InChI is InChI=1S/2C38H37F6N5O3/c2*39-37(40,41)27-22-45-30(20-26(27)36(52)48-16-8-3-9-17-48)47-18-14-23(15-19-47)33-31-28(21-29(50)35(51)32(31)38(42,43)44)49(46-33)34(24-10-4-1-5-11-24)25-12-6-2-7-13-25/h2*1-2,4-7,10-13,20,22-23,32,34-35,51H,3,8-9,14-19,21H2/t2*32-,35+/m10/s1.
What are the key properties of (4S,5S)-1-benzhydryl-5-hydroxy-3-[1-[4-(piperidine-1-carbonyl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-6-one;(4R,5R)-1-benzhydryl-5-hydroxy-3-[1-[4-(piperidine-1-carbonyl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-6-one?
(4S,5S)-1-benzhydryl-5-hydroxy-3-[1-[4-(piperidine-1-carbonyl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-6-one;(4R,5R)-1-benzhydryl-5-hydroxy-3-[1-[4-(piperidine-1-carbonyl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-6-one has a molecular weight of 1451.47 g/mol, XLogP of 14.15, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-1-benzhydryl-5-hydroxy-3-[1-[4-(piperidine-1-carbonyl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-6-one;(4R,5R)-1-benzhydryl-5-hydroxy-3-[1-[4-(piperidine-1-carbonyl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-6-one is sourced from PubChem (CID 158405198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).