(2S)-2-[[2,6-difluoro-4-[3-[4-(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 170587725

IUPAC(2S)-2-[[2,6-difluoro-4-[3-[4-(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(N5CCOCC5c5ccc(C(F)(F)F)cc5)cc4F)C(=O)O)cccc23)c(C(F)(F)F)c2ccccc21
InChIInChI=1S/C42H31F8N3O5/c1-52-33-11-3-2-7-29(33)37(42(48,49)50)35(39(52)55)28-10-5-8-26-23(6-4-9-27(26)28)18-32(40(56)57)51-38(54)36-30(43)19-25(20-31(36)44)53-16-17-58-21-34(53)22-12-14-24(15-13-22)41(45,46)47/h2-15,19-20,32,34H,16-18,21H2,1H3,(H,51,54)(H,56,57)/t32-,34?/m0/s1
InChIKeyOUVSUJZULNUHKI-TXEYEHERSA-N
MW809.71 g/mol
LogP8.68
Rot. Bonds8

About (2S)-2-[[2,6-difluoro-4-[3-[4-(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-[3-[4-(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 170587725) has the molecular formula C42H31F8N3O5 and a molecular weight of 809.71 g/mol. Its IUPAC name is (2S)-2-[[2,6-difluoro-4-[3-[4-(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-[3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]benzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid
PubChem CID170587725
Molecular FormulaC42H31F8N3O5
Molecular Weight809.71 g/mol
Exact Mass809.21
IUPAC Name(2S)-2-[[2,6-difluoro-4-[3-[4-(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(N5CCOCC5c5ccc(C(F)(F)F)cc5)cc4F)C(=O)O)cccc23)c(C(F)(F)F)c2ccccc21
InChIInChI=1S/C42H31F8N3O5/c1-52-33-11-3-2-7-29(33)37(42(48,49)50)35(39(52)55)28-10-5-8-26-23(6-4-9-27(26)28)18-32(40(56)57)51-38(54)36-30(43)19-25(20-31(36)44)53-16-17-58-21-34(53)22-12-14-24(15-13-22)41(45,46)47/h2-15,19-20,32,34H,16-18,21H2,1H3,(H,51,54)(H,56,57)/t32-,34?/m0/s1
InChIKeyOUVSUJZULNUHKI-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-[3-[4-(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-[3-[4-(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-[3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]benzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid (CID 170587725) is (2S)-2-[[2,6-difluoro-4-[3-[4-(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-[3-[4-(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-[3-[4-(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(N5CCOCC5c5ccc(C(F)(F)F)cc5)cc4F)C(=O)O)cccc23)c(C(F)(F)F)c2ccccc21.
What is the InChIKey of (2S)-2-[[2,6-difluoro-4-[3-[4-(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 OUVSUJZULNUHKI-TXEYEHERSA-N. The full InChI is InChI=1S/C42H31F8N3O5/c1-52-33-11-3-2-7-29(33)37(42(48,49)50)35(39(52)55)28-10-5-8-26-23(6-4-9-27(26)28)18-32(40(56)57)51-38(54)36-30(43)19-25(20-31(36)44)53-16-17-58-21-34(53)22-12-14-24(15-13-22)41(45,46)47/h2-15,19-20,32,34H,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-[3-[4-(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-[3-[4-(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-[3-[4-(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 170587725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).