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

C24H23F3N3O2+ — CID 163549023

IUPACN-[4-(7-methyl-7-azoniabicyclo[2.2.1]heptan-7-yl)-2-(trifluoromethyl)phenyl]-4-oxo-1H-quinoline-3-carboxamide
SMILESC[N+]1(c2ccc(NC(=O)c3c[nH]c4ccccc4c3=O)c(C(F)(F)F)c2)C2CCC1CC2
InChIInChI=1S/C24H22F3N3O2/c1-30(14-6-7-15(30)9-8-14)16-10-11-21(19(12-16)24(25,26)27)29-23(32)18-13-28-20-5-3-2-4-17(20)22(18)31/h2-5,10-15H,6-9H2,1H3,(H-,28,29,31,32)/p+1
InChIKeyIYPCLKWHAGSSPG-UHFFFAOYSA-O
MW442.46 g/mol
LogP5.06
Rot. Bonds3

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

N-[4-(7-methyl-7-azoniabicyclo[2.2.1]heptan-7-yl)-2-(trifluoromethyl)phenyl]-4-oxo-1H-quinoline-3-carboxamide (PubChem CID 163549023) has the molecular formula C24H23F3N3O2+ and a molecular weight of 442.46 g/mol. Its IUPAC name is N-[4-(7-methyl-7-azoniabicyclo[2.2.1]heptan-7-yl)-2-(trifluoromethyl)phenyl]-4-oxo-1H-quinoline-3-carboxamide.

Molecular Properties

Compound NameN-[4-(7-methyl-7-azoniabicyclo[2.2.1]heptan-7-yl)-2-(trifluoromethyl)phenyl]-4-oxo-1H-quinoline-3-carboxamide
PubChem CID163549023
Molecular FormulaC24H23F3N3O2+
Molecular Weight442.46 g/mol
Exact Mass442.17
IUPAC NameN-[4-(7-methyl-7-azoniabicyclo[2.2.1]heptan-7-yl)-2-(trifluoromethyl)phenyl]-4-oxo-1H-quinoline-3-carboxamide
SMILESC[N+]1(c2ccc(NC(=O)c3c[nH]c4ccccc4c3=O)c(C(F)(F)F)c2)C2CCC1CC2
InChIInChI=1S/C24H22F3N3O2/c1-30(14-6-7-15(30)9-8-14)16-10-11-21(19(12-16)24(25,26)27)29-23(32)18-13-28-20-5-3-2-4-17(20)22(18)31/h2-5,10-15H,6-9H2,1H3,(H-,28,29,31,32)/p+1
InChIKeyIYPCLKWHAGSSPG-UHFFFAOYSA-O
XLogP5.06
TPSA61.96 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.46
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

methyl 1-[4-[(4-oxo-1H-quinoline-3-carbonyl)amino]-3-(trifluoromethyl)phenyl]piperidine-2-carboxylate
CID 53246760
N-[4-(7-azabicyclo[2.2.1]heptan-7-yl)-2-(trifluoromethyl)phenyl]-6-methyl-4-oxo-1H-quinoline-3-carboxamide
CID 46194557
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-amino-2-(trifluoromethyl)phenyl]-5-hydroxy-4-oxo-1H-quinoline-3-carboxamide
CID 139455131
6-fluoro-4-oxo-N-[4-propan-2-yl-2-(trifluoromethyl)phenyl]-1H-quinoline-3-carboxamide
CID 53245935
4-oxo-N-[5-phenylmethoxy-4-propan-2-yl-2-(trifluoromethyl)phenyl]-1H-quinoline-3-carboxamide
CID 53246296
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-(2,5-difluorophenyl)-4-oxo-1H-quinoline-3-carboxamide
CID 30131667
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-tert-butyl-5-hydroxy-2-methylphenyl)-4-oxo-1H-quinoline-3-carboxamide
CID 53247257
N-(5-hydroxy-2-methylphenyl)-4-oxo-1H-quinoline-3-carboxamide
CID 169084828
N-(4-tert-butyl-2-ethyl-5-hydroxyphenyl)-4-oxo-1H-quinoline-3-carboxamide
CID 87461578

Frequently Asked Questions

What is the IUPAC name of N-[4-(7-methyl-7-azoniabicyclo[2.2.1]heptan-7-yl)-2-(trifluoromethyl)phenyl]-4-oxo-1H-quinoline-3-carboxamide?
The IUPAC name of N-[4-(7-methyl-7-azoniabicyclo[2.2.1]heptan-7-yl)-2-(trifluoromethyl)phenyl]-4-oxo-1H-quinoline-3-carboxamide (CID 163549023) is N-[4-(7-methyl-7-azoniabicyclo[2.2.1]heptan-7-yl)-2-(trifluoromethyl)phenyl]-4-oxo-1H-quinoline-3-carboxamide.
What is the SMILES notation for N-[4-(7-methyl-7-azoniabicyclo[2.2.1]heptan-7-yl)-2-(trifluoromethyl)phenyl]-4-oxo-1H-quinoline-3-carboxamide?
The canonical SMILES for N-[4-(7-methyl-7-azoniabicyclo[2.2.1]heptan-7-yl)-2-(trifluoromethyl)phenyl]-4-oxo-1H-quinoline-3-carboxamide is C[N+]1(c2ccc(NC(=O)c3c[nH]c4ccccc4c3=O)c(C(F)(F)F)c2)C2CCC1CC2.
What is the InChIKey of N-[4-(7-methyl-7-azoniabicyclo[2.2.1]heptan-7-yl)-2-(trifluoromethyl)phenyl]-4-oxo-1H-quinoline-3-carboxamide?
The InChIKey is IYPCLKWHAGSSPG-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H22F3N3O2/c1-30(14-6-7-15(30)9-8-14)16-10-11-21(19(12-16)24(25,26)27)29-23(32)18-13-28-20-5-3-2-4-17(20)22(18)31/h2-5,10-15H,6-9H2,1H3,(H-,28,29,31,32)/p+1.
What are the key properties of N-[4-(7-methyl-7-azoniabicyclo[2.2.1]heptan-7-yl)-2-(trifluoromethyl)phenyl]-4-oxo-1H-quinoline-3-carboxamide?
N-[4-(7-methyl-7-azoniabicyclo[2.2.1]heptan-7-yl)-2-(trifluoromethyl)phenyl]-4-oxo-1H-quinoline-3-carboxamide has a molecular weight of 442.46 g/mol, XLogP of 5.06, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(7-methyl-7-azoniabicyclo[2.2.1]heptan-7-yl)-2-(trifluoromethyl)phenyl]-4-oxo-1H-quinoline-3-carboxamide is sourced from PubChem (CID 163549023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).