(2S)-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]-2-[[1-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]cyclohexanecarbonyl]amino]propanoic acid

C37H37F6N3O5 — CID 177292102

IUPAC(2S)-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]-2-[[1-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]cyclohexanecarbonyl]amino]propanoic acid
SMILESCn1c(=O)c(-c2cccc3c(C[C@H](NC(=O)C4(C)CCC(N5CCOC[C@@H]5C(F)(F)F)CC4)C(=O)O)cccc23)c(C(F)(F)F)c2ccccc21
InChIInChI=1S/C37H37F6N3O5/c1-35(15-13-22(14-16-35)46-17-18-51-20-29(46)36(38,39)40)34(50)44-27(33(48)49)19-21-7-5-10-24-23(21)9-6-11-25(24)30-31(37(41,42)43)26-8-3-4-12-28(26)45(2)32(30)47/h3-12,22,27,29H,13-20H2,1-2H3,(H,44,50)(H,48,49)/t22?,27-,29+,35?/m0/s1
InChIKeyJEZVAQRDEHCEIN-VTXZXDTGSA-N
MW717.71 g/mol
LogP6.70
Rot. Bonds7

About (2S)-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]-2-[[1-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]cyclohexanecarbonyl]amino]propanoic acid

(2S)-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]-2-[[1-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]cyclohexanecarbonyl]amino]propanoic acid (PubChem CID 177292102) has the molecular formula C37H37F6N3O5 and a molecular weight of 717.71 g/mol. Its IUPAC name is (2S)-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]-2-[[1-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]cyclohexanecarbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]-2-[[1-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]cyclohexanecarbonyl]amino]propanoic acid
PubChem CID177292102
Molecular FormulaC37H37F6N3O5
Molecular Weight717.71 g/mol
Exact Mass717.26
IUPAC Name(2S)-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]-2-[[1-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]cyclohexanecarbonyl]amino]propanoic acid
SMILESCn1c(=O)c(-c2cccc3c(C[C@H](NC(=O)C4(C)CCC(N5CCOC[C@@H]5C(F)(F)F)CC4)C(=O)O)cccc23)c(C(F)(F)F)c2ccccc21
InChIInChI=1S/C37H37F6N3O5/c1-35(15-13-22(14-16-35)46-17-18-51-20-29(46)36(38,39)40)34(50)44-27(33(48)49)19-21-7-5-10-24-23(21)9-6-11-25(24)30-31(37(41,42)43)26-8-3-4-12-28(26)45(2)32(30)47/h3-12,22,27,29H,13-20H2,1-2H3,(H,44,50)(H,48,49)/t22?,27-,29+,35?/m0/s1
InChIKeyJEZVAQRDEHCEIN-VTXZXDTGSA-N
XLogP6.70
TPSA100.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.71
LogP ≤ 56.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]-2-[[1-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]cyclohexanecarbonyl]amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]-2-[[1-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]cyclohexanecarbonyl]amino]propanoic acid?
The IUPAC name of (2S)-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]-2-[[1-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]cyclohexanecarbonyl]amino]propanoic acid (CID 177292102) is (2S)-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]-2-[[1-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]cyclohexanecarbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]-2-[[1-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]cyclohexanecarbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]-2-[[1-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]cyclohexanecarbonyl]amino]propanoic acid is Cn1c(=O)c(-c2cccc3c(C[C@H](NC(=O)C4(C)CCC(N5CCOC[C@@H]5C(F)(F)F)CC4)C(=O)O)cccc23)c(C(F)(F)F)c2ccccc21.
What is the InChIKey of (2S)-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]-2-[[1-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]cyclohexanecarbonyl]amino]propanoic acid?
The InChIKey is JEZVAQRDEHCEIN-VTXZXDTGSA-N. The full InChI is InChI=1S/C37H37F6N3O5/c1-35(15-13-22(14-16-35)46-17-18-51-20-29(46)36(38,39)40)34(50)44-27(33(48)49)19-21-7-5-10-24-23(21)9-6-11-25(24)30-31(37(41,42)43)26-8-3-4-12-28(26)45(2)32(30)47/h3-12,22,27,29H,13-20H2,1-2H3,(H,44,50)(H,48,49)/t22?,27-,29+,35?/m0/s1.
What are the key properties of (2S)-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]-2-[[1-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]cyclohexanecarbonyl]amino]propanoic acid?
(2S)-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]-2-[[1-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]cyclohexanecarbonyl]amino]propanoic acid has a molecular weight of 717.71 g/mol, XLogP of 6.70, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]-2-[[1-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]cyclohexanecarbonyl]amino]propanoic acid is sourced from PubChem (CID 177292102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).