(2S)-2-[[4-(4,4-difluoropiperidin-1-yl)-1-methylcyclohexanecarbonyl]amino]-3-[5-[6-(dimethylamino)-1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid

C39H43F5N4O4 — CID 170587198

IUPAC(2S)-2-[[4-(4,4-difluoropiperidin-1-yl)-1-methylcyclohexanecarbonyl]amino]-3-[5-[6-(dimethylamino)-1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid
SMILESCN(C)c1ccc2c(c1)c(C(F)(F)F)c(-c1cccc3c(C[C@H](NC(=O)C4(C)CCC(N5CCC(F)(F)CC5)CC4)C(=O)O)cccc13)c(=O)n2C
InChIInChI=1S/C39H43F5N4O4/c1-37(15-13-24(14-16-37)48-19-17-38(40,41)18-20-48)36(52)45-30(35(50)51)21-23-7-5-9-27-26(23)8-6-10-28(27)32-33(39(42,43)44)29-22-25(46(2)3)11-12-31(29)47(4)34(32)49/h5-12,22,24,30H,13-21H2,1-4H3,(H,45,52)(H,50,51)/t24?,30-,37?/m0/s1
InChIKeyJEYPTNNTSUMQEC-UHXRVQTJSA-N
MW726.79 g/mol
LogP7.24
Rot. Bonds8

About (2S)-2-[[4-(4,4-difluoropiperidin-1-yl)-1-methylcyclohexanecarbonyl]amino]-3-[5-[6-(dimethylamino)-1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid

(2S)-2-[[4-(4,4-difluoropiperidin-1-yl)-1-methylcyclohexanecarbonyl]amino]-3-[5-[6-(dimethylamino)-1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid (PubChem CID 170587198) has the molecular formula C39H43F5N4O4 and a molecular weight of 726.79 g/mol. Its IUPAC name is (2S)-2-[[4-(4,4-difluoropiperidin-1-yl)-1-methylcyclohexanecarbonyl]amino]-3-[5-[6-(dimethylamino)-1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-(4,4-difluoropiperidin-1-yl)-1-methylcyclohexanecarbonyl]amino]-3-[5-[6-(dimethylamino)-1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid
PubChem CID170587198
Molecular FormulaC39H43F5N4O4
Molecular Weight726.79 g/mol
Exact Mass726.32
IUPAC Name(2S)-2-[[4-(4,4-difluoropiperidin-1-yl)-1-methylcyclohexanecarbonyl]amino]-3-[5-[6-(dimethylamino)-1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid
SMILESCN(C)c1ccc2c(c1)c(C(F)(F)F)c(-c1cccc3c(C[C@H](NC(=O)C4(C)CCC(N5CCC(F)(F)CC5)CC4)C(=O)O)cccc13)c(=O)n2C
InChIInChI=1S/C39H43F5N4O4/c1-37(15-13-24(14-16-37)48-19-17-38(40,41)18-20-48)36(52)45-30(35(50)51)21-23-7-5-9-27-26(23)8-6-10-28(27)32-33(39(42,43)44)29-22-25(46(2)3)11-12-31(29)47(4)34(32)49/h5-12,22,24,30H,13-21H2,1-4H3,(H,45,52)(H,50,51)/t24?,30-,37?/m0/s1
InChIKeyJEYPTNNTSUMQEC-UHXRVQTJSA-N
XLogP7.24
TPSA94.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.79
LogP ≤ 57.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[4-(4,4-difluoropiperidin-1-yl)-1-methylcyclohexanecarbonyl]amino]-3-[5-[6-(dimethylamino)-1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-(4,4-difluoropiperidin-1-yl)-1-methylcyclohexanecarbonyl]amino]-3-[5-[6-(dimethylamino)-1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid?
The IUPAC name of (2S)-2-[[4-(4,4-difluoropiperidin-1-yl)-1-methylcyclohexanecarbonyl]amino]-3-[5-[6-(dimethylamino)-1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid (CID 170587198) is (2S)-2-[[4-(4,4-difluoropiperidin-1-yl)-1-methylcyclohexanecarbonyl]amino]-3-[5-[6-(dimethylamino)-1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[[4-(4,4-difluoropiperidin-1-yl)-1-methylcyclohexanecarbonyl]amino]-3-[5-[6-(dimethylamino)-1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid?
The canonical SMILES for (2S)-2-[[4-(4,4-difluoropiperidin-1-yl)-1-methylcyclohexanecarbonyl]amino]-3-[5-[6-(dimethylamino)-1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid is CN(C)c1ccc2c(c1)c(C(F)(F)F)c(-c1cccc3c(C[C@H](NC(=O)C4(C)CCC(N5CCC(F)(F)CC5)CC4)C(=O)O)cccc13)c(=O)n2C.
What is the InChIKey of (2S)-2-[[4-(4,4-difluoropiperidin-1-yl)-1-methylcyclohexanecarbonyl]amino]-3-[5-[6-(dimethylamino)-1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid?
The InChIKey is JEYPTNNTSUMQEC-UHXRVQTJSA-N. The full InChI is InChI=1S/C39H43F5N4O4/c1-37(15-13-24(14-16-37)48-19-17-38(40,41)18-20-48)36(52)45-30(35(50)51)21-23-7-5-9-27-26(23)8-6-10-28(27)32-33(39(42,43)44)29-22-25(46(2)3)11-12-31(29)47(4)34(32)49/h5-12,22,24,30H,13-21H2,1-4H3,(H,45,52)(H,50,51)/t24?,30-,37?/m0/s1.
What are the key properties of (2S)-2-[[4-(4,4-difluoropiperidin-1-yl)-1-methylcyclohexanecarbonyl]amino]-3-[5-[6-(dimethylamino)-1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid?
(2S)-2-[[4-(4,4-difluoropiperidin-1-yl)-1-methylcyclohexanecarbonyl]amino]-3-[5-[6-(dimethylamino)-1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid has a molecular weight of 726.79 g/mol, XLogP of 7.24, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-(4,4-difluoropiperidin-1-yl)-1-methylcyclohexanecarbonyl]amino]-3-[5-[6-(dimethylamino)-1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid is sourced from PubChem (CID 170587198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).