2-(3-methyl-2-oxobutyl)-N-[[3-methyl-4-(trifluoromethoxy)phenyl]methyl]pyridine-4-carboxamide

C20H21F3N2O3 — CID 149184622

IUPAC2-(3-methyl-2-oxobutyl)-N-[[3-methyl-4-(trifluoromethoxy)phenyl]methyl]pyridine-4-carboxamide
SMILESCc1cc(CNC(=O)c2ccnc(CC(=O)C(C)C)c2)ccc1OC(F)(F)F
InChIInChI=1S/C20H21F3N2O3/c1-12(2)17(26)10-16-9-15(6-7-24-16)19(27)25-11-14-4-5-18(13(3)8-14)28-20(21,22)23/h4-9,12H,10-11H2,1-3H3,(H,25,27)
InChIKeyXBQAUPCECVJTDB-UHFFFAOYSA-N
MW394.39 g/mol
LogP3.99
Rot. Bonds7

About 2-(3-methyl-2-oxobutyl)-N-[[3-methyl-4-(trifluoromethoxy)phenyl]methyl]pyridine-4-carboxamide

2-(3-methyl-2-oxobutyl)-N-[[3-methyl-4-(trifluoromethoxy)phenyl]methyl]pyridine-4-carboxamide (PubChem CID 149184622) has the molecular formula C20H21F3N2O3 and a molecular weight of 394.39 g/mol. Its IUPAC name is 2-(3-methyl-2-oxobutyl)-N-[[3-methyl-4-(trifluoromethoxy)phenyl]methyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-(3-methyl-2-oxobutyl)-N-[[3-methyl-4-(trifluoromethoxy)phenyl]methyl]pyridine-4-carboxamide
PubChem CID149184622
Molecular FormulaC20H21F3N2O3
Molecular Weight394.39 g/mol
Exact Mass394.15
IUPAC Name2-(3-methyl-2-oxobutyl)-N-[[3-methyl-4-(trifluoromethoxy)phenyl]methyl]pyridine-4-carboxamide
SMILESCc1cc(CNC(=O)c2ccnc(CC(=O)C(C)C)c2)ccc1OC(F)(F)F
InChIInChI=1S/C20H21F3N2O3/c1-12(2)17(26)10-16-9-15(6-7-24-16)19(27)25-11-14-4-5-18(13(3)8-14)28-20(21,22)23/h4-9,12H,10-11H2,1-3H3,(H,25,27)
InChIKeyXBQAUPCECVJTDB-UHFFFAOYSA-N
XLogP3.99
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.39
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-oxopropyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]pyridine-4-carboxamide
CID 158665021
N-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-2-(2-cyclopropyl-2-oxoethyl)pyridine-4-carboxamide
CID 157131864
N-[[5-ethyl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-2-(3-methyl-2-oxobutyl)pyridine-4-carboxamide
CID 161266007
2-(3-methyl-2-oxobutyl)-N-[[6-(trifluoromethyl)-2-pyridinyl]methyl]pyridine-4-carboxamide
CID 160568644
N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-(3-methyl-2-oxobutyl)pyridine-4-carboxamide
CID 149183035
2-[(2-hydroxy-2-methylpropanoyl)amino]-6-methyl-N-[[3-methyl-4-(trifluoromethoxy)phenyl]methyl]pyridine-4-carboxamide
CID 67510320
2-methyl-6-(2-methylpropanoylamino)-N-[[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]methyl]pyridine-4-carboxamide
CID 67511532
2-(2-cyclopropyl-2-oxoethyl)-N-[[6-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]methyl]pyridine-4-carboxamide
CID 158894130
2-N,4-N-bis[[3-(trifluoromethoxy)phenyl]methyl]pyridine-2,4-dicarboxamide
CID 10142418
2-methyl-6-(3-methyl-2-oxobutyl)-N-[[4-methyl-5-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]pyridine-4-carboxamide
CID 147423680
N-[[4-(2,2-difluorobutoxy)-3-methoxyphenyl]methyl]-2-(2-methylpropanoylamino)pyridine-4-carboxamide
CID 162566329
N-[(3-methylphenyl)methyl]-2-phenacylpyridine-4-carboxamide
CID 58247766

Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-2-oxobutyl)-N-[[3-methyl-4-(trifluoromethoxy)phenyl]methyl]pyridine-4-carboxamide?
The IUPAC name of 2-(3-methyl-2-oxobutyl)-N-[[3-methyl-4-(trifluoromethoxy)phenyl]methyl]pyridine-4-carboxamide (CID 149184622) is 2-(3-methyl-2-oxobutyl)-N-[[3-methyl-4-(trifluoromethoxy)phenyl]methyl]pyridine-4-carboxamide.
What is the SMILES notation for 2-(3-methyl-2-oxobutyl)-N-[[3-methyl-4-(trifluoromethoxy)phenyl]methyl]pyridine-4-carboxamide?
The canonical SMILES for 2-(3-methyl-2-oxobutyl)-N-[[3-methyl-4-(trifluoromethoxy)phenyl]methyl]pyridine-4-carboxamide is Cc1cc(CNC(=O)c2ccnc(CC(=O)C(C)C)c2)ccc1OC(F)(F)F.
What is the InChIKey of 2-(3-methyl-2-oxobutyl)-N-[[3-methyl-4-(trifluoromethoxy)phenyl]methyl]pyridine-4-carboxamide?
The InChIKey is XBQAUPCECVJTDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N2O3/c1-12(2)17(26)10-16-9-15(6-7-24-16)19(27)25-11-14-4-5-18(13(3)8-14)28-20(21,22)23/h4-9,12H,10-11H2,1-3H3,(H,25,27).
What are the key properties of 2-(3-methyl-2-oxobutyl)-N-[[3-methyl-4-(trifluoromethoxy)phenyl]methyl]pyridine-4-carboxamide?
2-(3-methyl-2-oxobutyl)-N-[[3-methyl-4-(trifluoromethoxy)phenyl]methyl]pyridine-4-carboxamide has a molecular weight of 394.39 g/mol, XLogP of 3.99, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-2-oxobutyl)-N-[[3-methyl-4-(trifluoromethoxy)phenyl]methyl]pyridine-4-carboxamide is sourced from PubChem (CID 149184622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).