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

C45H42F6N6O4 — CID 159229170

IUPACN-[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
SMILESCc1cccc2[nH]cc(C(=O)Nc3ccc(N4[C@H](C)CC[C@@H]4C)cc3C(F)(F)F)c(=O)c12.O=C(Nc1cc(N2CCCC2)cc(C(F)(F)F)c1)c1c[nH]c2ccccc2c1=O
InChIInChI=1S/C24H24F3N3O2.C21H18F3N3O2/c1-13-5-4-6-20-21(13)22(31)17(12-28-20)23(32)29-19-10-9-16(11-18(19)24(25,26)27)30-14(2)7-8-15(30)3;22-21(23,24)13-9-14(11-15(10-13)27-7-3-4-8-27)26-20(29)17-12-25-18-6-2-1-5-16(18)19(17)28/h4-6,9-12,14-15H,7-8H2,1-3H3,(H,28,31)(H,29,32);1-2,5-6,9-12H,3-4,7-8H2,(H,25,28)(H,26,29)/t14-,15+;
InChIKeyKSRDBNNSBNMZQH-KBGJBQQCSA-N
MW844.86 g/mol
LogP9.88
Rot. Bonds6

About 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

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 (PubChem CID 159229170) has the molecular formula C45H42F6N6O4 and a molecular weight of 844.86 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID159229170
Molecular FormulaC45H42F6N6O4
Molecular Weight844.86 g/mol
Exact Mass844.32
IUPAC NameN-[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
SMILESCc1cccc2[nH]cc(C(=O)Nc3ccc(N4[C@H](C)CC[C@@H]4C)cc3C(F)(F)F)c(=O)c12.O=C(Nc1cc(N2CCCC2)cc(C(F)(F)F)c1)c1c[nH]c2ccccc2c1=O
InChIInChI=1S/C24H24F3N3O2.C21H18F3N3O2/c1-13-5-4-6-20-21(13)22(31)17(12-28-20)23(32)29-19-10-9-16(11-18(19)24(25,26)27)30-14(2)7-8-15(30)3;22-21(23,24)13-9-14(11-15(10-13)27-7-3-4-8-27)26-20(29)17-12-25-18-6-2-1-5-16(18)19(17)28/h4-6,9-12,14-15H,7-8H2,1-3H3,(H,28,31)(H,29,32);1-2,5-6,9-12H,3-4,7-8H2,(H,25,28)(H,26,29)/t14-,15+;
InChIKeyKSRDBNNSBNMZQH-KBGJBQQCSA-N
XLogP9.88
TPSA130.40 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500844.86
LogP ≤ 59.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cccc2[nH]cc(C(=O)Nc3ccc(N4[C@H](C)CC[C@@H]4C)cc3C(F)(F)F)c(=O)c12.O=C(Nc1cc(N2CCCC2)cc(C(F)(F)F)c1)c1c[nH]c2ccccc2c1=O.
What is the InChIKey of 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?
The InChIKey is KSRDBNNSBNMZQH-KBGJBQQCSA-N. The full InChI is InChI=1S/C24H24F3N3O2.C21H18F3N3O2/c1-13-5-4-6-20-21(13)22(31)17(12-28-20)23(32)29-19-10-9-16(11-18(19)24(25,26)27)30-14(2)7-8-15(30)3;22-21(23,24)13-9-14(11-15(10-13)27-7-3-4-8-27)26-20(29)17-12-25-18-6-2-1-5-16(18)19(17)28/h4-6,9-12,14-15H,7-8H2,1-3H3,(H,28,31)(H,29,32);1-2,5-6,9-12H,3-4,7-8H2,(H,25,28)(H,26,29)/t14-,15+;.
What are the key properties of 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?
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 has a molecular weight of 844.86 g/mol, XLogP of 9.88, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159229170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).