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

C39H29F5N2O4 — CID 170587233

IUPAC(2S)-2-[[5-(2,6-dimethylphenyl)-2,3-difluorobenzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid
SMILESCc1cccc(C)c1-c1cc(F)c(F)c(C(=O)N[C@@H](Cc2cccc3c(-c4c(C(F)(F)F)c5ccccc5n(C)c4=O)cccc23)C(=O)O)c1
InChIInChI=1S/C39H29F5N2O4/c1-20-9-6-10-21(2)32(20)23-17-28(35(41)29(40)18-23)36(47)45-30(38(49)50)19-22-11-7-14-25-24(22)13-8-15-26(25)33-34(39(42,43)44)27-12-4-5-16-31(27)46(3)37(33)48/h4-18,30H,19H2,1-3H3,(H,45,47)(H,49,50)/t30-/m0/s1
InChIKeyNCHQJJBAXWFCRH-PMERELPUSA-N
MW684.66 g/mol
LogP8.37
Rot. Bonds7

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

(2S)-2-[[5-(2,6-dimethylphenyl)-2,3-difluorobenzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid (PubChem CID 170587233) has the molecular formula C39H29F5N2O4 and a molecular weight of 684.66 g/mol. Its IUPAC name is (2S)-2-[[5-(2,6-dimethylphenyl)-2,3-difluorobenzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[5-(2,6-dimethylphenyl)-2,3-difluorobenzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid
PubChem CID170587233
Molecular FormulaC39H29F5N2O4
Molecular Weight684.66 g/mol
Exact Mass684.20
IUPAC Name(2S)-2-[[5-(2,6-dimethylphenyl)-2,3-difluorobenzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid
SMILESCc1cccc(C)c1-c1cc(F)c(F)c(C(=O)N[C@@H](Cc2cccc3c(-c4c(C(F)(F)F)c5ccccc5n(C)c4=O)cccc23)C(=O)O)c1
InChIInChI=1S/C39H29F5N2O4/c1-20-9-6-10-21(2)32(20)23-17-28(35(41)29(40)18-23)36(47)45-30(38(49)50)19-22-11-7-14-25-24(22)13-8-15-26(25)33-34(39(42,43)44)27-12-4-5-16-31(27)46(3)37(33)48/h4-18,30H,19H2,1-3H3,(H,45,47)(H,49,50)/t30-/m0/s1
InChIKeyNCHQJJBAXWFCRH-PMERELPUSA-N
XLogP8.37
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.66
LogP ≤ 58.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[5-(2,6-dimethylphenyl)-2,3-difluorobenzoyl]amino]-3-[5-[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-[[5-(2,6-dimethylphenyl)-2,3-difluorobenzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid?
The IUPAC name of (2S)-2-[[5-(2,6-dimethylphenyl)-2,3-difluorobenzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid (CID 170587233) is (2S)-2-[[5-(2,6-dimethylphenyl)-2,3-difluorobenzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[[5-(2,6-dimethylphenyl)-2,3-difluorobenzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid?
The canonical SMILES for (2S)-2-[[5-(2,6-dimethylphenyl)-2,3-difluorobenzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid is Cc1cccc(C)c1-c1cc(F)c(F)c(C(=O)N[C@@H](Cc2cccc3c(-c4c(C(F)(F)F)c5ccccc5n(C)c4=O)cccc23)C(=O)O)c1.
What is the InChIKey of (2S)-2-[[5-(2,6-dimethylphenyl)-2,3-difluorobenzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid?
The InChIKey is NCHQJJBAXWFCRH-PMERELPUSA-N. The full InChI is InChI=1S/C39H29F5N2O4/c1-20-9-6-10-21(2)32(20)23-17-28(35(41)29(40)18-23)36(47)45-30(38(49)50)19-22-11-7-14-25-24(22)13-8-15-26(25)33-34(39(42,43)44)27-12-4-5-16-31(27)46(3)37(33)48/h4-18,30H,19H2,1-3H3,(H,45,47)(H,49,50)/t30-/m0/s1.
What are the key properties of (2S)-2-[[5-(2,6-dimethylphenyl)-2,3-difluorobenzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid?
(2S)-2-[[5-(2,6-dimethylphenyl)-2,3-difluorobenzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid has a molecular weight of 684.66 g/mol, XLogP of 8.37, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-(2,6-dimethylphenyl)-2,3-difluorobenzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid is sourced from PubChem (CID 170587233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).