N-[4-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-6-methyl-4-oxo-1H-quinoline-3-carboxamide

C24H24F3N3O2 — CID 53246183

IUPACN-[4-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-6-methyl-4-oxo-1H-quinoline-3-carboxamide
SMILESCc1ccc2[nH]cc(C(=O)Nc3ccc(N4[C@H](C)CC[C@H]4C)cc3C(F)(F)F)c(=O)c2c1
InChIInChI=1S/C24H24F3N3O2/c1-13-4-8-20-17(10-13)22(31)18(12-28-20)23(32)29-21-9-7-16(11-19(21)24(25,26)27)30-14(2)5-6-15(30)3/h4,7-12,14-15H,5-6H2,1-3H3,(H,28,31)(H,29,32)/t14-,15-/m1/s1
InChIKeyRJSBLWXEVDAICE-HUUCEWRRSA-N
MW443.47 g/mol
LogP5.48
Rot. Bonds3

About N-[4-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-6-methyl-4-oxo-1H-quinoline-3-carboxamide

N-[4-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-6-methyl-4-oxo-1H-quinoline-3-carboxamide (PubChem CID 53246183) has the molecular formula C24H24F3N3O2 and a molecular weight of 443.47 g/mol. Its IUPAC name is N-[4-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-6-methyl-4-oxo-1H-quinoline-3-carboxamide.

Molecular Properties

Compound NameN-[4-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-6-methyl-4-oxo-1H-quinoline-3-carboxamide
PubChem CID53246183
Molecular FormulaC24H24F3N3O2
Molecular Weight443.47 g/mol
Exact Mass443.18
IUPAC NameN-[4-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-6-methyl-4-oxo-1H-quinoline-3-carboxamide
SMILESCc1ccc2[nH]cc(C(=O)Nc3ccc(N4[C@H](C)CC[C@H]4C)cc3C(F)(F)F)c(=O)c2c1
InChIInChI=1S/C24H24F3N3O2/c1-13-4-8-20-17(10-13)22(31)18(12-28-20)23(32)29-21-9-7-16(11-19(21)24(25,26)27)30-14(2)5-6-15(30)3/h4,7-12,14-15H,5-6H2,1-3H3,(H,28,31)(H,29,32)/t14-,15-/m1/s1
InChIKeyRJSBLWXEVDAICE-HUUCEWRRSA-N
XLogP5.48
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.47
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-6-methyl-4-oxo-1H-quinoline-3-carboxamide?
The IUPAC name of N-[4-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-6-methyl-4-oxo-1H-quinoline-3-carboxamide (CID 53246183) is N-[4-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-6-methyl-4-oxo-1H-quinoline-3-carboxamide.
What is the SMILES notation for N-[4-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-6-methyl-4-oxo-1H-quinoline-3-carboxamide?
The canonical SMILES for N-[4-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-6-methyl-4-oxo-1H-quinoline-3-carboxamide is Cc1ccc2[nH]cc(C(=O)Nc3ccc(N4[C@H](C)CC[C@H]4C)cc3C(F)(F)F)c(=O)c2c1.
What is the InChIKey of N-[4-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-6-methyl-4-oxo-1H-quinoline-3-carboxamide?
The InChIKey is RJSBLWXEVDAICE-HUUCEWRRSA-N. The full InChI is InChI=1S/C24H24F3N3O2/c1-13-4-8-20-17(10-13)22(31)18(12-28-20)23(32)29-21-9-7-16(11-19(21)24(25,26)27)30-14(2)5-6-15(30)3/h4,7-12,14-15H,5-6H2,1-3H3,(H,28,31)(H,29,32)/t14-,15-/m1/s1.
What are the key properties of N-[4-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-6-methyl-4-oxo-1H-quinoline-3-carboxamide?
N-[4-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-6-methyl-4-oxo-1H-quinoline-3-carboxamide has a molecular weight of 443.47 g/mol, XLogP of 5.48, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-6-methyl-4-oxo-1H-quinoline-3-carboxamide is sourced from PubChem (CID 53246183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).