N-[(3S,4R)-1-(1H-indazole-5-carbonyl)-3-phenylpiperidin-4-yl]-2-(trifluoromethoxy)benzamide

C27H23F3N4O3 — CID 134278691

IUPACN-[(3S,4R)-1-(1H-indazole-5-carbonyl)-3-phenylpiperidin-4-yl]-2-(trifluoromethoxy)benzamide
SMILESO=C(N[C@@H]1CCN(C(=O)c2ccc3[nH]ncc3c2)C[C@@H]1c1ccccc1)c1ccccc1OC(F)(F)F
InChIInChI=1S/C27H23F3N4O3/c28-27(29,30)37-24-9-5-4-8-20(24)25(35)32-23-12-13-34(16-21(23)17-6-2-1-3-7-17)26(36)18-10-11-22-19(14-18)15-31-33-22/h1-11,14-15,21,23H,12-13,16H2,(H,31,33)(H,32,35)/t21-,23-/m1/s1
InChIKeyBDBITISVKRDHRG-FYYLOGMGSA-N
MW508.50 g/mol
LogP4.89
Rot. Bonds5

About N-[(3S,4R)-1-(1H-indazole-5-carbonyl)-3-phenylpiperidin-4-yl]-2-(trifluoromethoxy)benzamide

N-[(3S,4R)-1-(1H-indazole-5-carbonyl)-3-phenylpiperidin-4-yl]-2-(trifluoromethoxy)benzamide (PubChem CID 134278691) has the molecular formula C27H23F3N4O3 and a molecular weight of 508.50 g/mol. Its IUPAC name is N-[(3S,4R)-1-(1H-indazole-5-carbonyl)-3-phenylpiperidin-4-yl]-2-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-[(3S,4R)-1-(1H-indazole-5-carbonyl)-3-phenylpiperidin-4-yl]-2-(trifluoromethoxy)benzamide
PubChem CID134278691
Molecular FormulaC27H23F3N4O3
Molecular Weight508.50 g/mol
Exact Mass508.17
IUPAC NameN-[(3S,4R)-1-(1H-indazole-5-carbonyl)-3-phenylpiperidin-4-yl]-2-(trifluoromethoxy)benzamide
SMILESO=C(N[C@@H]1CCN(C(=O)c2ccc3[nH]ncc3c2)C[C@@H]1c1ccccc1)c1ccccc1OC(F)(F)F
InChIInChI=1S/C27H23F3N4O3/c28-27(29,30)37-24-9-5-4-8-20(24)25(35)32-23-12-13-34(16-21(23)17-6-2-1-3-7-17)26(36)18-10-11-22-19(14-18)15-31-33-22/h1-11,14-15,21,23H,12-13,16H2,(H,31,33)(H,32,35)/t21-,23-/m1/s1
InChIKeyBDBITISVKRDHRG-FYYLOGMGSA-N
XLogP4.89
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.50
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3S,4R)-1-(2-oxo-1,3-dihydrobenzimidazole-5-carbonyl)-3-phenylpiperidin-4-yl]-2-(trifluoromethoxy)benzamide
CID 134278157
N-[(3S,4R)-1-(2,3-dihydro-1H-benzimidazole-5-carbonyl)-3-phenylpiperidin-4-yl]-2-(trifluoromethoxy)benzamide
CID 135135274
N-[(3S,4R)-1-(4-methyl-1-propan-2-ylsulfonylpyrrole-3-carbonyl)-3-phenylpiperidin-4-yl]-2-(trifluoromethoxy)benzamide
CID 134278572
2-chloro-N-[(3S,4R)-1-(3,4-dimethoxybenzoyl)-3-(4-fluorophenyl)piperidin-4-yl]benzamide
CID 134278213
(3-hydroxypyrrolidin-1-yl)-(1H-indazol-5-yl)methanone
CID 62916238
2-(difluoromethoxy)-N-[(3S,4S)-1-(5,6-dimethoxypyridine-3-carbonyl)-3-[4-(trifluoromethyl)phenyl]piperidin-4-yl]benzamide
CID 134278768
N-[(3S,4R)-1-(5-cyano-6-methoxypyridine-3-carbonyl)-3-methylpiperidin-4-yl]-2-(trifluoromethoxy)benzamide
CID 149424322
2-chloro-N-[(3S,4R)-1-(5-chloro-6-methoxypyridine-3-carbonyl)-3-phenylpiperidin-4-yl]benzamide
CID 134279035
N-[(3R,4R)-1-(5,6-dimethoxypyridine-3-carbonyl)-3-pyrazol-1-ylpiperidin-4-yl]-2-(trifluoromethoxy)benzamide
CID 134278248
N-[(3S,4R)-1-(8-methoxyquinoxaline-6-carbonyl)-3-phenylpiperidin-4-yl]-5-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 134278487
2-methylsulfonyl-N-[(3S,4R)-3-phenyl-1-(quinoxaline-6-carbonyl)piperidin-4-yl]benzamide
CID 134278239
(3-hydroxypiperidin-1-yl)-(1H-indazol-5-yl)methanone
CID 43502692

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-1-(1H-indazole-5-carbonyl)-3-phenylpiperidin-4-yl]-2-(trifluoromethoxy)benzamide?
The IUPAC name of N-[(3S,4R)-1-(1H-indazole-5-carbonyl)-3-phenylpiperidin-4-yl]-2-(trifluoromethoxy)benzamide (CID 134278691) is N-[(3S,4R)-1-(1H-indazole-5-carbonyl)-3-phenylpiperidin-4-yl]-2-(trifluoromethoxy)benzamide.
What is the SMILES notation for N-[(3S,4R)-1-(1H-indazole-5-carbonyl)-3-phenylpiperidin-4-yl]-2-(trifluoromethoxy)benzamide?
The canonical SMILES for N-[(3S,4R)-1-(1H-indazole-5-carbonyl)-3-phenylpiperidin-4-yl]-2-(trifluoromethoxy)benzamide is O=C(N[C@@H]1CCN(C(=O)c2ccc3[nH]ncc3c2)C[C@@H]1c1ccccc1)c1ccccc1OC(F)(F)F.
What is the InChIKey of N-[(3S,4R)-1-(1H-indazole-5-carbonyl)-3-phenylpiperidin-4-yl]-2-(trifluoromethoxy)benzamide?
The InChIKey is BDBITISVKRDHRG-FYYLOGMGSA-N. The full InChI is InChI=1S/C27H23F3N4O3/c28-27(29,30)37-24-9-5-4-8-20(24)25(35)32-23-12-13-34(16-21(23)17-6-2-1-3-7-17)26(36)18-10-11-22-19(14-18)15-31-33-22/h1-11,14-15,21,23H,12-13,16H2,(H,31,33)(H,32,35)/t21-,23-/m1/s1.
What are the key properties of N-[(3S,4R)-1-(1H-indazole-5-carbonyl)-3-phenylpiperidin-4-yl]-2-(trifluoromethoxy)benzamide?
N-[(3S,4R)-1-(1H-indazole-5-carbonyl)-3-phenylpiperidin-4-yl]-2-(trifluoromethoxy)benzamide has a molecular weight of 508.50 g/mol, XLogP of 4.89, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-1-(1H-indazole-5-carbonyl)-3-phenylpiperidin-4-yl]-2-(trifluoromethoxy)benzamide is sourced from PubChem (CID 134278691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).