6-(2,2-difluorocyclopropyl)-4-methyl-N-[[(3R)-oxan-3-yl]methyl]-8-(trifluoromethyl)quinoline-2-carboxamide;6-(2,2-difluorocyclopropyl)-4-methyl-8-(trifluoromethyl)quinoline-2-carboxylic acid

C36H31F10N3O4 — CID 158809057

IUPAC6-(2,2-difluorocyclopropyl)-4-methyl-N-[[(3R)-oxan-3-yl]methyl]-8-(trifluoromethyl)quinoline-2-carboxamide;6-(2,2-difluorocyclopropyl)-4-methyl-8-(trifluoromethyl)quinoline-2-carboxylic acid
SMILESCc1cc(C(=O)NC[C@H]2CCCOC2)nc2c(C(F)(F)F)cc(C3CC3(F)F)cc12.Cc1cc(C(=O)O)nc2c(C(F)(F)F)cc(C3CC3(F)F)cc12
InChIInChI=1S/C21H21F5N2O2.C15H10F5NO2/c1-11-5-17(19(29)27-9-12-3-2-4-30-10-12)28-18-14(11)6-13(16-8-20(16,22)23)7-15(18)21(24,25)26;1-6-2-11(13(22)23)21-12-8(6)3-7(10-5-14(10,16)17)4-9(12)15(18,19)20/h5-7,12,16H,2-4,8-10H2,1H3,(H,27,29);2-4,10H,5H2,1H3,(H,22,23)/t12-,16?;/m1./s1
InChIKeyIULGKQGMVXLFAM-VLMVXALYSA-N
MW759.64 g/mol
LogP9.22
Rot. Bonds6

About 6-(2,2-difluorocyclopropyl)-4-methyl-N-[[(3R)-oxan-3-yl]methyl]-8-(trifluoromethyl)quinoline-2-carboxamide;6-(2,2-difluorocyclopropyl)-4-methyl-8-(trifluoromethyl)quinoline-2-carboxylic acid

6-(2,2-difluorocyclopropyl)-4-methyl-N-[[(3R)-oxan-3-yl]methyl]-8-(trifluoromethyl)quinoline-2-carboxamide;6-(2,2-difluorocyclopropyl)-4-methyl-8-(trifluoromethyl)quinoline-2-carboxylic acid (PubChem CID 158809057) has the molecular formula C36H31F10N3O4 and a molecular weight of 759.64 g/mol. Its IUPAC name is 6-(2,2-difluorocyclopropyl)-4-methyl-N-[[(3R)-oxan-3-yl]methyl]-8-(trifluoromethyl)quinoline-2-carboxamide;6-(2,2-difluorocyclopropyl)-4-methyl-8-(trifluoromethyl)quinoline-2-carboxylic acid.

Molecular Properties

Compound Name6-(2,2-difluorocyclopropyl)-4-methyl-N-[[(3R)-oxan-3-yl]methyl]-8-(trifluoromethyl)quinoline-2-carboxamide;6-(2,2-difluorocyclopropyl)-4-methyl-8-(trifluoromethyl)quinoline-2-carboxylic acid
PubChem CID158809057
Molecular FormulaC36H31F10N3O4
Molecular Weight759.64 g/mol
Exact Mass759.22
IUPAC Name6-(2,2-difluorocyclopropyl)-4-methyl-N-[[(3R)-oxan-3-yl]methyl]-8-(trifluoromethyl)quinoline-2-carboxamide;6-(2,2-difluorocyclopropyl)-4-methyl-8-(trifluoromethyl)quinoline-2-carboxylic acid
SMILESCc1cc(C(=O)NC[C@H]2CCCOC2)nc2c(C(F)(F)F)cc(C3CC3(F)F)cc12.Cc1cc(C(=O)O)nc2c(C(F)(F)F)cc(C3CC3(F)F)cc12
InChIInChI=1S/C21H21F5N2O2.C15H10F5NO2/c1-11-5-17(19(29)27-9-12-3-2-4-30-10-12)28-18-14(11)6-13(16-8-20(16,22)23)7-15(18)21(24,25)26;1-6-2-11(13(22)23)21-12-8(6)3-7(10-5-14(10,16)17)4-9(12)15(18,19)20/h5-7,12,16H,2-4,8-10H2,1H3,(H,27,29);2-4,10H,5H2,1H3,(H,22,23)/t12-,16?;/m1./s1
InChIKeyIULGKQGMVXLFAM-VLMVXALYSA-N
XLogP9.22
TPSA101.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.64
LogP ≤ 59.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6-(2,2-difluorocyclopropyl)-4-methyl-N-[[(3R)-oxan-3-yl]methyl]-8-(trifluoromethyl)quinoline-2-carboxamide;6-(2,2-difluorocyclopropyl)-4-methyl-8-(trifluoromethyl)quinoline-2-carboxylic acid with MolForge

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Related Compounds

2-[[(2S)-3-(4-fluorophenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-6-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid
CID 57602232
4-[hydroxy(piperidin-2-yl)methyl]-8-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]quinoline-2-carboxamide
CID 286847
3-[(3-Oxopiperazin-1-yl)methyl]-2-phenyl-6-(trifluoromethyl)quinoline-4-carboxylic acid
CID 23120798
2-[[(2S)-3-(2-fluorophenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-6-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid
CID 57602126
2-[[(2S)-1-methoxy-1-oxo-3-pyridin-4-ylpropan-2-yl]carbamoyl]-6-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid
CID 57602148
2-[[(2S)-1-methoxy-1-oxo-3-pyridin-3-ylpropan-2-yl]carbamoyl]-6-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid
CID 57602240
2-[[(3S)-1-methoxy-1-oxo-3-phenylbutan-2-yl]carbamoyl]-6-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid
CID 57602296
N-(2-hydroxy-2-phenylethyl)-4-methyl-6-phenyl-8-(trifluoromethyl)quinoline-2-carboxamide
CID 68067598
2-Cyclohexylacetamide;3-[(3-oxopiperazin-1-yl)methyl]-2-phenyl-6-(trifluoromethyl)quinoline-4-carboxylic acid
CID 69987261
2-[[(2S,3S)-1-methoxy-1-oxo-3-phenylbutan-2-yl]carbamoyl]-6-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid
CID 71215318
2-[(1-Methoxy-1-oxo-3-pyridin-4-ylpropan-2-yl)carbamoyl]-6-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid
CID 76622920
2-[[(2S)-1-methoxy-3-(4-nitrosophenyl)-1-oxopropan-2-yl]carbamoyl]-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]quinoline-4-carboxylic acid
CID 89378940

Frequently Asked Questions

What is the IUPAC name of 6-(2,2-difluorocyclopropyl)-4-methyl-N-[[(3R)-oxan-3-yl]methyl]-8-(trifluoromethyl)quinoline-2-carboxamide;6-(2,2-difluorocyclopropyl)-4-methyl-8-(trifluoromethyl)quinoline-2-carboxylic acid?
The IUPAC name of 6-(2,2-difluorocyclopropyl)-4-methyl-N-[[(3R)-oxan-3-yl]methyl]-8-(trifluoromethyl)quinoline-2-carboxamide;6-(2,2-difluorocyclopropyl)-4-methyl-8-(trifluoromethyl)quinoline-2-carboxylic acid (CID 158809057) is 6-(2,2-difluorocyclopropyl)-4-methyl-N-[[(3R)-oxan-3-yl]methyl]-8-(trifluoromethyl)quinoline-2-carboxamide;6-(2,2-difluorocyclopropyl)-4-methyl-8-(trifluoromethyl)quinoline-2-carboxylic acid.
What is the SMILES notation for 6-(2,2-difluorocyclopropyl)-4-methyl-N-[[(3R)-oxan-3-yl]methyl]-8-(trifluoromethyl)quinoline-2-carboxamide;6-(2,2-difluorocyclopropyl)-4-methyl-8-(trifluoromethyl)quinoline-2-carboxylic acid?
The canonical SMILES for 6-(2,2-difluorocyclopropyl)-4-methyl-N-[[(3R)-oxan-3-yl]methyl]-8-(trifluoromethyl)quinoline-2-carboxamide;6-(2,2-difluorocyclopropyl)-4-methyl-8-(trifluoromethyl)quinoline-2-carboxylic acid is Cc1cc(C(=O)NC[C@H]2CCCOC2)nc2c(C(F)(F)F)cc(C3CC3(F)F)cc12.Cc1cc(C(=O)O)nc2c(C(F)(F)F)cc(C3CC3(F)F)cc12.
What is the InChIKey of 6-(2,2-difluorocyclopropyl)-4-methyl-N-[[(3R)-oxan-3-yl]methyl]-8-(trifluoromethyl)quinoline-2-carboxamide;6-(2,2-difluorocyclopropyl)-4-methyl-8-(trifluoromethyl)quinoline-2-carboxylic acid?
The InChIKey is IULGKQGMVXLFAM-VLMVXALYSA-N. The full InChI is InChI=1S/C21H21F5N2O2.C15H10F5NO2/c1-11-5-17(19(29)27-9-12-3-2-4-30-10-12)28-18-14(11)6-13(16-8-20(16,22)23)7-15(18)21(24,25)26;1-6-2-11(13(22)23)21-12-8(6)3-7(10-5-14(10,16)17)4-9(12)15(18,19)20/h5-7,12,16H,2-4,8-10H2,1H3,(H,27,29);2-4,10H,5H2,1H3,(H,22,23)/t12-,16?;/m1./s1.
What are the key properties of 6-(2,2-difluorocyclopropyl)-4-methyl-N-[[(3R)-oxan-3-yl]methyl]-8-(trifluoromethyl)quinoline-2-carboxamide;6-(2,2-difluorocyclopropyl)-4-methyl-8-(trifluoromethyl)quinoline-2-carboxylic acid?
6-(2,2-difluorocyclopropyl)-4-methyl-N-[[(3R)-oxan-3-yl]methyl]-8-(trifluoromethyl)quinoline-2-carboxamide;6-(2,2-difluorocyclopropyl)-4-methyl-8-(trifluoromethyl)quinoline-2-carboxylic acid has a molecular weight of 759.64 g/mol, XLogP of 9.22, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,2-difluorocyclopropyl)-4-methyl-N-[[(3R)-oxan-3-yl]methyl]-8-(trifluoromethyl)quinoline-2-carboxamide;6-(2,2-difluorocyclopropyl)-4-methyl-8-(trifluoromethyl)quinoline-2-carboxylic acid is sourced from PubChem (CID 158809057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).