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

C46H44F6N6O5 — CID 161251623

IUPACN-[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
SMILESCOc1ccc2[nH]cc(C(=O)Nc3ccc(N4[C@H](C)CC[C@H]4C)cc3C(F)(F)F)c(=O)c2c1.O=C(Nc1ccc(N2CCCCC2)cc1C(F)(F)F)c1c[nH]c2ccccc2c1=O
InChIInChI=1S/C24H24F3N3O3.C22H20F3N3O2/c1-13-4-5-14(2)30(13)15-6-8-21(19(10-15)24(25,26)27)29-23(32)18-12-28-20-9-7-16(33-3)11-17(20)22(18)31;23-22(24,25)17-12-14(28-10-4-1-5-11-28)8-9-19(17)27-21(30)16-13-26-18-7-3-2-6-15(18)20(16)29/h6-14H,4-5H2,1-3H3,(H,28,31)(H,29,32);2-3,6-9,12-13H,1,4-5,10-11H2,(H,26,29)(H,27,30)/t13-,14-;/m1./s1
InChIKeyVBIQQSHAGKZRCM-DTPOWOMPSA-N
MW874.88 g/mol
LogP9.97
Rot. Bonds7

About 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

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 (PubChem CID 161251623) has the molecular formula C46H44F6N6O5 and a molecular weight of 874.88 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID161251623
Molecular FormulaC46H44F6N6O5
Molecular Weight874.88 g/mol
Exact Mass874.33
IUPAC NameN-[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
SMILESCOc1ccc2[nH]cc(C(=O)Nc3ccc(N4[C@H](C)CC[C@H]4C)cc3C(F)(F)F)c(=O)c2c1.O=C(Nc1ccc(N2CCCCC2)cc1C(F)(F)F)c1c[nH]c2ccccc2c1=O
InChIInChI=1S/C24H24F3N3O3.C22H20F3N3O2/c1-13-4-5-14(2)30(13)15-6-8-21(19(10-15)24(25,26)27)29-23(32)18-12-28-20-9-7-16(33-3)11-17(20)22(18)31;23-22(24,25)17-12-14(28-10-4-1-5-11-28)8-9-19(17)27-21(30)16-13-26-18-7-3-2-6-15(18)20(16)29/h6-14H,4-5H2,1-3H3,(H,28,31)(H,29,32);2-3,6-9,12-13H,1,4-5,10-11H2,(H,26,29)(H,27,30)/t13-,14-;/m1./s1
InChIKeyVBIQQSHAGKZRCM-DTPOWOMPSA-N
XLogP9.97
TPSA139.63 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500874.88
LogP ≤ 59.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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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-methoxy-4-oxo-1H-quinoline-3-carboxamide;4-oxo-N-[4-piperidin-1-yl-2-(trifluoromethyl)phenyl]-1H-quinoline-3-carboxamide?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc2[nH]cc(C(=O)Nc3ccc(N4[C@H](C)CC[C@H]4C)cc3C(F)(F)F)c(=O)c2c1.O=C(Nc1ccc(N2CCCCC2)cc1C(F)(F)F)c1c[nH]c2ccccc2c1=O.
What is the InChIKey of 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?
The InChIKey is VBIQQSHAGKZRCM-DTPOWOMPSA-N. The full InChI is InChI=1S/C24H24F3N3O3.C22H20F3N3O2/c1-13-4-5-14(2)30(13)15-6-8-21(19(10-15)24(25,26)27)29-23(32)18-12-28-20-9-7-16(33-3)11-17(20)22(18)31;23-22(24,25)17-12-14(28-10-4-1-5-11-28)8-9-19(17)27-21(30)16-13-26-18-7-3-2-6-15(18)20(16)29/h6-14H,4-5H2,1-3H3,(H,28,31)(H,29,32);2-3,6-9,12-13H,1,4-5,10-11H2,(H,26,29)(H,27,30)/t13-,14-;/m1./s1.
What are the key properties of 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?
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 has a molecular weight of 874.88 g/mol, XLogP of 9.97, 7 rotatable bonds, 4 hydrogen bond donors, and 7 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-methoxy-4-oxo-1H-quinoline-3-carboxamide;4-oxo-N-[4-piperidin-1-yl-2-(trifluoromethyl)phenyl]-1H-quinoline-3-carboxamide is sourced from PubChem (CID 161251623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).