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

C35H24F9N3O5 — CID 170587366

IUPAC(2S)-2-[[2,6-difluoro-4-(2,2,6,6-tetrafluoromorpholin-4-yl)benzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid
SMILESCn1c(=O)c(-c2cccc3c(C[C@H](NC(=O)c4c(F)cc(N5CC(F)(F)OC(F)(F)C5)cc4F)C(=O)O)cccc23)c(C(F)(F)F)c2ccccc21
InChIInChI=1S/C35H24F9N3O5/c1-46-26-11-3-2-7-22(26)29(35(42,43)44)27(31(46)49)21-10-5-8-19-17(6-4-9-20(19)21)12-25(32(50)51)45-30(48)28-23(36)13-18(14-24(28)37)47-15-33(38,39)52-34(40,41)16-47/h2-11,13-14,25H,12,15-16H2,1H3,(H,45,48)(H,50,51)/t25-/m0/s1
InChIKeyJCUHCAHOFJCTPW-VWLOTQADSA-N
MW737.58 g/mol
LogP7.10
Rot. Bonds7

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

(2S)-2-[[2,6-difluoro-4-(2,2,6,6-tetrafluoromorpholin-4-yl)benzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid (PubChem CID 170587366) has the molecular formula C35H24F9N3O5 and a molecular weight of 737.58 g/mol. Its IUPAC name is (2S)-2-[[2,6-difluoro-4-(2,2,6,6-tetrafluoromorpholin-4-yl)benzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2,6-difluoro-4-(2,2,6,6-tetrafluoromorpholin-4-yl)benzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid
PubChem CID170587366
Molecular FormulaC35H24F9N3O5
Molecular Weight737.58 g/mol
Exact Mass737.16
IUPAC Name(2S)-2-[[2,6-difluoro-4-(2,2,6,6-tetrafluoromorpholin-4-yl)benzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid
SMILESCn1c(=O)c(-c2cccc3c(C[C@H](NC(=O)c4c(F)cc(N5CC(F)(F)OC(F)(F)C5)cc4F)C(=O)O)cccc23)c(C(F)(F)F)c2ccccc21
InChIInChI=1S/C35H24F9N3O5/c1-46-26-11-3-2-7-22(26)29(35(42,43)44)27(31(46)49)21-10-5-8-19-17(6-4-9-20(19)21)12-25(32(50)51)45-30(48)28-23(36)13-18(14-24(28)37)47-15-33(38,39)52-34(40,41)16-47/h2-11,13-14,25H,12,15-16H2,1H3,(H,45,48)(H,50,51)/t25-/m0/s1
InChIKeyJCUHCAHOFJCTPW-VWLOTQADSA-N
XLogP7.10
TPSA100.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.58
LogP ≤ 57.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[2,6-difluoro-4-(2,2,6,6-tetrafluoromorpholin-4-yl)benzoyl]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-[[2,6-difluoro-4-(2,2,6,6-tetrafluoromorpholin-4-yl)benzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid?
The IUPAC name of (2S)-2-[[2,6-difluoro-4-(2,2,6,6-tetrafluoromorpholin-4-yl)benzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid (CID 170587366) is (2S)-2-[[2,6-difluoro-4-(2,2,6,6-tetrafluoromorpholin-4-yl)benzoyl]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-[[2,6-difluoro-4-(2,2,6,6-tetrafluoromorpholin-4-yl)benzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid?
The canonical SMILES for (2S)-2-[[2,6-difluoro-4-(2,2,6,6-tetrafluoromorpholin-4-yl)benzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid is Cn1c(=O)c(-c2cccc3c(C[C@H](NC(=O)c4c(F)cc(N5CC(F)(F)OC(F)(F)C5)cc4F)C(=O)O)cccc23)c(C(F)(F)F)c2ccccc21.
What is the InChIKey of (2S)-2-[[2,6-difluoro-4-(2,2,6,6-tetrafluoromorpholin-4-yl)benzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid?
The InChIKey is JCUHCAHOFJCTPW-VWLOTQADSA-N. The full InChI is InChI=1S/C35H24F9N3O5/c1-46-26-11-3-2-7-22(26)29(35(42,43)44)27(31(46)49)21-10-5-8-19-17(6-4-9-20(19)21)12-25(32(50)51)45-30(48)28-23(36)13-18(14-24(28)37)47-15-33(38,39)52-34(40,41)16-47/h2-11,13-14,25H,12,15-16H2,1H3,(H,45,48)(H,50,51)/t25-/m0/s1.
What are the key properties of (2S)-2-[[2,6-difluoro-4-(2,2,6,6-tetrafluoromorpholin-4-yl)benzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid?
(2S)-2-[[2,6-difluoro-4-(2,2,6,6-tetrafluoromorpholin-4-yl)benzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid has a molecular weight of 737.58 g/mol, XLogP of 7.10, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2,6-difluoro-4-(2,2,6,6-tetrafluoromorpholin-4-yl)benzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid is sourced from PubChem (CID 170587366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).