N-[(3S,4R)-1-(5-cyano-6-methoxypyridine-3-carbonyl)-3-methylpiperidin-4-yl]-2-(trifluoromethoxy)benzamide

C22H21F3N4O4 — CID 149424322

IUPACN-[(3S,4R)-1-(5-cyano-6-methoxypyridine-3-carbonyl)-3-methylpiperidin-4-yl]-2-(trifluoromethoxy)benzamide
SMILESCOc1ncc(C(=O)N2CC[C@@H](NC(=O)c3ccccc3OC(F)(F)F)[C@@H](C)C2)cc1C#N
InChIInChI=1S/C22H21F3N4O4/c1-13-12-29(21(31)15-9-14(10-26)20(32-2)27-11-15)8-7-17(13)28-19(30)16-5-3-4-6-18(16)33-22(23,24)25/h3-6,9,11,13,17H,7-8,12H2,1-2H3,(H,28,30)/t13-,17+/m0/s1
InChIKeyYTUJWAJFABDPDL-SUMWQHHRSA-N
MW462.43 g/mol
LogP3.14
Rot. Bonds5

About N-[(3S,4R)-1-(5-cyano-6-methoxypyridine-3-carbonyl)-3-methylpiperidin-4-yl]-2-(trifluoromethoxy)benzamide

N-[(3S,4R)-1-(5-cyano-6-methoxypyridine-3-carbonyl)-3-methylpiperidin-4-yl]-2-(trifluoromethoxy)benzamide (PubChem CID 149424322) has the molecular formula C22H21F3N4O4 and a molecular weight of 462.43 g/mol. Its IUPAC name is N-[(3S,4R)-1-(5-cyano-6-methoxypyridine-3-carbonyl)-3-methylpiperidin-4-yl]-2-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-[(3S,4R)-1-(5-cyano-6-methoxypyridine-3-carbonyl)-3-methylpiperidin-4-yl]-2-(trifluoromethoxy)benzamide
PubChem CID149424322
Molecular FormulaC22H21F3N4O4
Molecular Weight462.43 g/mol
Exact Mass462.15
IUPAC NameN-[(3S,4R)-1-(5-cyano-6-methoxypyridine-3-carbonyl)-3-methylpiperidin-4-yl]-2-(trifluoromethoxy)benzamide
SMILESCOc1ncc(C(=O)N2CC[C@@H](NC(=O)c3ccccc3OC(F)(F)F)[C@@H](C)C2)cc1C#N
InChIInChI=1S/C22H21F3N4O4/c1-13-12-29(21(31)15-9-14(10-26)20(32-2)27-11-15)8-7-17(13)28-19(30)16-5-3-4-6-18(16)33-22(23,24)25/h3-6,9,11,13,17H,7-8,12H2,1-2H3,(H,28,30)/t13-,17+/m0/s1
InChIKeyYTUJWAJFABDPDL-SUMWQHHRSA-N
XLogP3.14
TPSA104.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.43
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3R,4R)-1-(5,6-dimethoxypyridine-3-carbonyl)-3-pyrazol-1-ylpiperidin-4-yl]-2-(trifluoromethoxy)benzamide
CID 134278248
2-(difluoromethoxy)-N-[(3S,4S)-1-(5,6-dimethoxypyridine-3-carbonyl)-3-[4-(trifluoromethyl)phenyl]piperidin-4-yl]benzamide
CID 134278768
2-chloro-N-[(3S,4R)-1-(5-chloro-6-methoxypyridine-3-carbonyl)-3-phenylpiperidin-4-yl]benzamide
CID 134279035
N-[(3S,4R)-1-(2,3-dihydro-1H-benzimidazole-5-carbonyl)-3-phenylpiperidin-4-yl]-2-(trifluoromethoxy)benzamide
CID 135135274
N-[(3S,4R)-1-(1H-indazole-5-carbonyl)-3-phenylpiperidin-4-yl]-2-(trifluoromethoxy)benzamide
CID 134278691
N-[(3S,4R)-1-(2-oxo-1,3-dihydrobenzimidazole-5-carbonyl)-3-phenylpiperidin-4-yl]-2-(trifluoromethoxy)benzamide
CID 134278157
N-[(2S,3R)-2-methyloxolan-3-yl]-2-(trifluoromethoxy)benzamide
CID 97333881
[(3R)-3-(methylamino)pyrrolidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone
CID 172646299
N-[(7S)-4-[6-(difluoromethoxy)-5-methoxypyridine-3-carbonyl]-1-propan-2-yl-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-7-yl]-2-(trifluoromethoxy)benzamide
CID 134278656
(2R)-1-methyl-4-[2-(trifluoromethoxy)benzoyl]piperazine-2-carbonitrile
CID 125138052
N-[(3S,4R)-1-(7-methoxy-3-methylbenzimidazole-5-carbonyl)-3-methylpiperidin-4-yl]-1,3-dimethyl-4-(trifluoromethyl)pyrazole-5-carboxamide
CID 163426258
N-[(3S,4R)-1-(4-methyl-1-propan-2-ylsulfonylpyrrole-3-carbonyl)-3-phenylpiperidin-4-yl]-2-(trifluoromethoxy)benzamide
CID 134278572

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-1-(5-cyano-6-methoxypyridine-3-carbonyl)-3-methylpiperidin-4-yl]-2-(trifluoromethoxy)benzamide?
The IUPAC name of N-[(3S,4R)-1-(5-cyano-6-methoxypyridine-3-carbonyl)-3-methylpiperidin-4-yl]-2-(trifluoromethoxy)benzamide (CID 149424322) is N-[(3S,4R)-1-(5-cyano-6-methoxypyridine-3-carbonyl)-3-methylpiperidin-4-yl]-2-(trifluoromethoxy)benzamide.
What is the SMILES notation for N-[(3S,4R)-1-(5-cyano-6-methoxypyridine-3-carbonyl)-3-methylpiperidin-4-yl]-2-(trifluoromethoxy)benzamide?
The canonical SMILES for N-[(3S,4R)-1-(5-cyano-6-methoxypyridine-3-carbonyl)-3-methylpiperidin-4-yl]-2-(trifluoromethoxy)benzamide is COc1ncc(C(=O)N2CC[C@@H](NC(=O)c3ccccc3OC(F)(F)F)[C@@H](C)C2)cc1C#N.
What is the InChIKey of N-[(3S,4R)-1-(5-cyano-6-methoxypyridine-3-carbonyl)-3-methylpiperidin-4-yl]-2-(trifluoromethoxy)benzamide?
The InChIKey is YTUJWAJFABDPDL-SUMWQHHRSA-N. The full InChI is InChI=1S/C22H21F3N4O4/c1-13-12-29(21(31)15-9-14(10-26)20(32-2)27-11-15)8-7-17(13)28-19(30)16-5-3-4-6-18(16)33-22(23,24)25/h3-6,9,11,13,17H,7-8,12H2,1-2H3,(H,28,30)/t13-,17+/m0/s1.
What are the key properties of N-[(3S,4R)-1-(5-cyano-6-methoxypyridine-3-carbonyl)-3-methylpiperidin-4-yl]-2-(trifluoromethoxy)benzamide?
N-[(3S,4R)-1-(5-cyano-6-methoxypyridine-3-carbonyl)-3-methylpiperidin-4-yl]-2-(trifluoromethoxy)benzamide has a molecular weight of 462.43 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-1-(5-cyano-6-methoxypyridine-3-carbonyl)-3-methylpiperidin-4-yl]-2-(trifluoromethoxy)benzamide is sourced from PubChem (CID 149424322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).