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

C42H31F8N3O5 — CID 170587155

IUPAC(2S)-2-[[2,6-difluoro-4-[2-[3-(trifluoromethyl)phenyl]morpholin-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(N5CCOC(c6cccc(C(F)(F)F)c6)C5)cc4F)C(=O)O)cccc23)c(C(F)(F)F)c2ccccc21
InChIInChI=1S/C42H31F8N3O5/c1-52-33-14-3-2-10-29(33)37(42(48,49)50)35(39(52)55)28-13-6-11-26-22(7-5-12-27(26)28)18-32(40(56)57)51-38(54)36-30(43)19-25(20-31(36)44)53-15-16-58-34(21-53)23-8-4-9-24(17-23)41(45,46)47/h2-14,17,19-20,32,34H,15-16,18,21H2,1H3,(H,51,54)(H,56,57)/t32-,34?/m0/s1
InChIKeyQKGDEORKEIVHSZ-TXEYEHERSA-N
MW809.71 g/mol
LogP8.68
Rot. Bonds8

About (2S)-2-[[2,6-difluoro-4-[2-[3-(trifluoromethyl)phenyl]morpholin-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-[3-(trifluoromethyl)phenyl]morpholin-4-yl]benzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid (PubChem CID 170587155) has the molecular formula C42H31F8N3O5 and a molecular weight of 809.71 g/mol. Its IUPAC name is (2S)-2-[[2,6-difluoro-4-[2-[3-(trifluoromethyl)phenyl]morpholin-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-[3-(trifluoromethyl)phenyl]morpholin-4-yl]benzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid
PubChem CID170587155
Molecular FormulaC42H31F8N3O5
Molecular Weight809.71 g/mol
Exact Mass809.21
IUPAC Name(2S)-2-[[2,6-difluoro-4-[2-[3-(trifluoromethyl)phenyl]morpholin-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(N5CCOC(c6cccc(C(F)(F)F)c6)C5)cc4F)C(=O)O)cccc23)c(C(F)(F)F)c2ccccc21
InChIInChI=1S/C42H31F8N3O5/c1-52-33-14-3-2-10-29(33)37(42(48,49)50)35(39(52)55)28-13-6-11-26-22(7-5-12-27(26)28)18-32(40(56)57)51-38(54)36-30(43)19-25(20-31(36)44)53-15-16-58-34(21-53)23-8-4-9-24(17-23)41(45,46)47/h2-14,17,19-20,32,34H,15-16,18,21H2,1H3,(H,51,54)(H,56,57)/t32-,34?/m0/s1
InChIKeyQKGDEORKEIVHSZ-TXEYEHERSA-N
XLogP8.68
TPSA100.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.71
LogP ≤ 58.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[2,6-difluoro-4-[2-[3-(trifluoromethyl)phenyl]morpholin-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-[3-(trifluoromethyl)phenyl]morpholin-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-[3-(trifluoromethyl)phenyl]morpholin-4-yl]benzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid (CID 170587155) is (2S)-2-[[2,6-difluoro-4-[2-[3-(trifluoromethyl)phenyl]morpholin-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-[3-(trifluoromethyl)phenyl]morpholin-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-[3-(trifluoromethyl)phenyl]morpholin-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(N5CCOC(c6cccc(C(F)(F)F)c6)C5)cc4F)C(=O)O)cccc23)c(C(F)(F)F)c2ccccc21.
What is the InChIKey of (2S)-2-[[2,6-difluoro-4-[2-[3-(trifluoromethyl)phenyl]morpholin-4-yl]benzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid?
The InChIKey is QKGDEORKEIVHSZ-TXEYEHERSA-N. The full InChI is InChI=1S/C42H31F8N3O5/c1-52-33-14-3-2-10-29(33)37(42(48,49)50)35(39(52)55)28-13-6-11-26-22(7-5-12-27(26)28)18-32(40(56)57)51-38(54)36-30(43)19-25(20-31(36)44)53-15-16-58-34(21-53)23-8-4-9-24(17-23)41(45,46)47/h2-14,17,19-20,32,34H,15-16,18,21H2,1H3,(H,51,54)(H,56,57)/t32-,34?/m0/s1.
What are the key properties of (2S)-2-[[2,6-difluoro-4-[2-[3-(trifluoromethyl)phenyl]morpholin-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-[3-(trifluoromethyl)phenyl]morpholin-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 809.71 g/mol, XLogP of 8.68, 8 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-[3-(trifluoromethyl)phenyl]morpholin-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 170587155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).