N-[4-(7-azabicyclo[2.2.1]heptan-7-yl)-2-(trifluoromethyl)phenyl]-6-methyl-4-oxo-1H-quinoline-3-carboxamide

C24H22F3N3O2 — CID 46194557

IUPACN-[4-(7-azabicyclo[2.2.1]heptan-7-yl)-2-(trifluoromethyl)phenyl]-6-methyl-4-oxo-1H-quinoline-3-carboxamide
SMILESCc1ccc2[nH]cc(C(=O)Nc3ccc(N4C5CCC4CC5)cc3C(F)(F)F)c(=O)c2c1
InChIInChI=1S/C24H22F3N3O2/c1-13-2-8-20-17(10-13)22(31)18(12-28-20)23(32)29-21-9-7-16(11-19(21)24(25,26)27)30-14-3-4-15(30)6-5-14/h2,7-12,14-15H,3-6H2,1H3,(H,28,31)(H,29,32)
InChIKeyVUFZEMIFMRJQBS-UHFFFAOYSA-N
MW441.45 g/mol
LogP5.24
Rot. Bonds3

About N-[4-(7-azabicyclo[2.2.1]heptan-7-yl)-2-(trifluoromethyl)phenyl]-6-methyl-4-oxo-1H-quinoline-3-carboxamide

N-[4-(7-azabicyclo[2.2.1]heptan-7-yl)-2-(trifluoromethyl)phenyl]-6-methyl-4-oxo-1H-quinoline-3-carboxamide (PubChem CID 46194557) has the molecular formula C24H22F3N3O2 and a molecular weight of 441.45 g/mol. Its IUPAC name is N-[4-(7-azabicyclo[2.2.1]heptan-7-yl)-2-(trifluoromethyl)phenyl]-6-methyl-4-oxo-1H-quinoline-3-carboxamide.

Molecular Properties

Compound NameN-[4-(7-azabicyclo[2.2.1]heptan-7-yl)-2-(trifluoromethyl)phenyl]-6-methyl-4-oxo-1H-quinoline-3-carboxamide
PubChem CID46194557
Molecular FormulaC24H22F3N3O2
Molecular Weight441.45 g/mol
Exact Mass441.17
IUPAC NameN-[4-(7-azabicyclo[2.2.1]heptan-7-yl)-2-(trifluoromethyl)phenyl]-6-methyl-4-oxo-1H-quinoline-3-carboxamide
SMILESCc1ccc2[nH]cc(C(=O)Nc3ccc(N4C5CCC4CC5)cc3C(F)(F)F)c(=O)c2c1
InChIInChI=1S/C24H22F3N3O2/c1-13-2-8-20-17(10-13)22(31)18(12-28-20)23(32)29-21-9-7-16(11-19(21)24(25,26)27)30-14-3-4-15(30)6-5-14/h2,7-12,14-15H,3-6H2,1H3,(H,28,31)(H,29,32)
InChIKeyVUFZEMIFMRJQBS-UHFFFAOYSA-N
XLogP5.24
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.45
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-(3,3-dimethylpyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]-6-methoxy-4-oxo-1H-quinoline-3-carboxamide
CID 53247008
N-[4-[(2S,5R)-2,5-dihydroxy-7-azabicyclo[2.2.1]heptan-7-yl]-2-(trifluoromethyl)phenyl]-4-oxo-5-(trifluoromethyl)-1H-quinoline-3-carboxamide
CID 88883199
N-[4-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-6-methoxy-4-oxo-1H-quinoline-3-carboxamide;4-oxo-N-[4-piperidin-1-yl-2-(trifluoromethyl)phenyl]-1H-quinoline-3-carboxamide
CID 161251623
N-[4-(7-methyl-7-azoniabicyclo[2.2.1]heptan-7-yl)-2-(trifluoromethyl)phenyl]-4-oxo-1H-quinoline-3-carboxamide
CID 163549023
methyl 1-[4-[(4-oxo-1H-quinoline-3-carbonyl)amino]-3-(trifluoromethyl)phenyl]piperidine-2-carboxylate
CID 53246760
6-fluoro-4-oxo-N-[4-propan-2-yl-2-(trifluoromethyl)phenyl]-1H-quinoline-3-carboxamide
CID 53245935
N-[4-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-5-methyl-4-oxo-1H-quinoline-3-carboxamide;4-oxo-N-[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-1H-quinoline-3-carboxamide
CID 159229170
N-[4-(7-azabicyclo[2.2.1]heptan-7-yl)-2-(trifluoromethyl)phenyl]-4-hydroxy-6-methyl-3,4-dihydroquinoline-3-carboxamide
CID 123910161
N-[4-[2-(oxiran-2-yl)-1,3-oxazinan-3-yl]-2-(trifluoromethyl)phenyl]-4-oxo-5-(trifluoromethyl)-1H-quinoline-3-carboxamide
CID 123172754
N-(2,4-difluorophenyl)-6-fluoro-4-oxo-1H-quinoline-3-carboxamide
CID 39849781
N-[4-(3,3-difluoropyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]-3-methyl-4-oxo-7H-[1,2]thiazolo[5,4-b]pyridine-5-carboxamide
CID 135872804
N-(2-bromo-4-methylphenyl)-5-fluoro-1H-indole-3-carboxamide
CID 113205741

Frequently Asked Questions

What is the IUPAC name of N-[4-(7-azabicyclo[2.2.1]heptan-7-yl)-2-(trifluoromethyl)phenyl]-6-methyl-4-oxo-1H-quinoline-3-carboxamide?
The IUPAC name of N-[4-(7-azabicyclo[2.2.1]heptan-7-yl)-2-(trifluoromethyl)phenyl]-6-methyl-4-oxo-1H-quinoline-3-carboxamide (CID 46194557) is N-[4-(7-azabicyclo[2.2.1]heptan-7-yl)-2-(trifluoromethyl)phenyl]-6-methyl-4-oxo-1H-quinoline-3-carboxamide.
What is the SMILES notation for N-[4-(7-azabicyclo[2.2.1]heptan-7-yl)-2-(trifluoromethyl)phenyl]-6-methyl-4-oxo-1H-quinoline-3-carboxamide?
The canonical SMILES for N-[4-(7-azabicyclo[2.2.1]heptan-7-yl)-2-(trifluoromethyl)phenyl]-6-methyl-4-oxo-1H-quinoline-3-carboxamide is Cc1ccc2[nH]cc(C(=O)Nc3ccc(N4C5CCC4CC5)cc3C(F)(F)F)c(=O)c2c1.
What is the InChIKey of N-[4-(7-azabicyclo[2.2.1]heptan-7-yl)-2-(trifluoromethyl)phenyl]-6-methyl-4-oxo-1H-quinoline-3-carboxamide?
The InChIKey is VUFZEMIFMRJQBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N3O2/c1-13-2-8-20-17(10-13)22(31)18(12-28-20)23(32)29-21-9-7-16(11-19(21)24(25,26)27)30-14-3-4-15(30)6-5-14/h2,7-12,14-15H,3-6H2,1H3,(H,28,31)(H,29,32).
What are the key properties of N-[4-(7-azabicyclo[2.2.1]heptan-7-yl)-2-(trifluoromethyl)phenyl]-6-methyl-4-oxo-1H-quinoline-3-carboxamide?
N-[4-(7-azabicyclo[2.2.1]heptan-7-yl)-2-(trifluoromethyl)phenyl]-6-methyl-4-oxo-1H-quinoline-3-carboxamide has a molecular weight of 441.45 g/mol, XLogP of 5.24, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(7-azabicyclo[2.2.1]heptan-7-yl)-2-(trifluoromethyl)phenyl]-6-methyl-4-oxo-1H-quinoline-3-carboxamide is sourced from PubChem (CID 46194557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).