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

C82H72F12N8O6 — CID 157488876

IUPACbenzyl 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
SMILESC[C@@H]1C(=O)Cc2c(c(C3CCN(c4cc(C(=O)OCc5ccccc5)c(C(F)(F)F)cn4)CC3)nn2C(c2ccccc2)c2ccccc2)[C@@H]1C(F)(F)F.C[C@H]1C(=O)Cc2c(c(C3CCN(c4cc(C(=O)OCc5ccccc5)c(C(F)(F)F)cn4)CC3)nn2C(c2ccccc2)c2ccccc2)[C@H]1C(F)(F)F
InChIInChI=1S/2C41H36F6N4O3/c2*1-25-33(52)22-32-35(36(25)41(45,46)47)37(49-51(32)38(28-13-7-3-8-14-28)29-15-9-4-10-16-29)27-17-19-50(20-18-27)34-21-30(31(23-48-34)40(42,43)44)39(53)54-24-26-11-5-2-6-12-26/h2*2-16,21,23,25,27,36,38H,17-20,22,24H2,1H3/t2*25-,36-/m10/s1
InChIKeyBXAPDGAYZKSRFW-MRPWXIJZSA-N
MW1493.50 g/mol
LogP18.17
Rot. Bonds16

About 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

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 (PubChem CID 157488876) has the molecular formula C82H72F12N8O6 and a molecular weight of 1493.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl 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
PubChem CID157488876
Molecular FormulaC82H72F12N8O6
Molecular Weight1493.50 g/mol
Exact Mass1492.54
IUPAC Namebenzyl 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
SMILESC[C@@H]1C(=O)Cc2c(c(C3CCN(c4cc(C(=O)OCc5ccccc5)c(C(F)(F)F)cn4)CC3)nn2C(c2ccccc2)c2ccccc2)[C@@H]1C(F)(F)F.C[C@H]1C(=O)Cc2c(c(C3CCN(c4cc(C(=O)OCc5ccccc5)c(C(F)(F)F)cn4)CC3)nn2C(c2ccccc2)c2ccccc2)[C@H]1C(F)(F)F
InChIInChI=1S/2C41H36F6N4O3/c2*1-25-33(52)22-32-35(36(25)41(45,46)47)37(49-51(32)38(28-13-7-3-8-14-28)29-15-9-4-10-16-29)27-17-19-50(20-18-27)34-21-30(31(23-48-34)40(42,43)44)39(53)54-24-26-11-5-2-6-12-26/h2*2-16,21,23,25,27,36,38H,17-20,22,24H2,1H3/t2*25-,36-/m10/s1
InChIKeyBXAPDGAYZKSRFW-MRPWXIJZSA-N
XLogP18.17
TPSA154.64 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001493.50
LogP ≤ 518.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Analyze 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 with MolForge

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Related Compounds

benzyl 2-[4-[(4R)-1-benzhydryl-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-3-yl]piperidin-1-yl]-5-(trifluoromethyl)pyridine-4-carboxylate
CID 136962952
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,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,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
(4S,5R)-1-benzhydryl-5-hydroxy-4-(trifluoromethyl)-3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-5,7-dihydro-4H-indazol-6-one;(4R,5S)-1-benzhydryl-5-hydroxy-4-(trifluoromethyl)-3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-5,7-dihydro-4H-indazol-6-one
CID 159152352
(4S,5S)-1-benzhydryl-5-hydroxy-4-(trifluoromethyl)-3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-5,7-dihydro-4H-indazol-6-one;(4R,5R)-1-benzhydryl-5-hydroxy-4-(trifluoromethyl)-3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-5,7-dihydro-4H-indazol-6-one
CID 159152355
(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5-ethyl-4-phenyl-3-(trifluoromethyl)pyrazol-1-yl]pentan-2-one;1-[(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3-(difluoromethyl)-7,7-difluoro-5,6-dihydroindazol-4-one;(4R)-4-[5-(7H-cyclopenta[b]pyridin-3-yl)pyrimidin-4-yl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)-4-[3-(6-ethyl-3-pyridinyl)-2-pyridinyl]pentan-2-one;ethyl 1-[(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3-(trifluoromethyl)pyrazole-4-carboxylate
CID 159681706
(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5-ethyl-4-phenyl-3-(trifluoromethyl)pyrazol-1-yl]pentan-2-one;(4R)-4-[5-(7H-cyclopenta[b]pyridin-3-yl)pyrimidin-4-yl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)-4-[3-(6-ethyl-3-pyridinyl)-2-pyridinyl]pentan-2-one;ethyl 1-[(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3-(trifluoromethyl)pyrazole-4-carboxylate
CID 160653003
5-[6-(4,4-Difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]-1-methylpyrazole-3-carboxylic acid;ethyl 5-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]-1-methylpyrazole-3-carboxylate
CID 175894505
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
CID 157077634

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H]1C(=O)Cc2c(c(C3CCN(c4cc(C(=O)OCc5ccccc5)c(C(F)(F)F)cn4)CC3)nn2C(c2ccccc2)c2ccccc2)[C@@H]1C(F)(F)F.C[C@H]1C(=O)Cc2c(c(C3CCN(c4cc(C(=O)OCc5ccccc5)c(C(F)(F)F)cn4)CC3)nn2C(c2ccccc2)c2ccccc2)[C@H]1C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is BXAPDGAYZKSRFW-MRPWXIJZSA-N. The full InChI is InChI=1S/2C41H36F6N4O3/c2*1-25-33(52)22-32-35(36(25)41(45,46)47)37(49-51(32)38(28-13-7-3-8-14-28)29-15-9-4-10-16-29)27-17-19-50(20-18-27)34-21-30(31(23-48-34)40(42,43)44)39(53)54-24-26-11-5-2-6-12-26/h2*2-16,21,23,25,27,36,38H,17-20,22,24H2,1H3/t2*25-,36-/m10/s1.
What are the key properties of 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?
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 has a molecular weight of 1493.50 g/mol, XLogP of 18.17, 16 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157488876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).