(2S)-3-[5-(2,6-dichloro-4-fluorophenyl)quinolin-8-yl]-2-[[2,6-difluoro-4-[(3S)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid

C30H21Cl2F6N3O4 — CID 146584808

About (2S)-3-[5-(2,6-dichloro-4-fluorophenyl)quinolin-8-yl]-2-[[2,6-difluoro-4-[(3S)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid

(2S)-3-[5-(2,6-dichloro-4-fluorophenyl)quinolin-8-yl]-2-[[2,6-difluoro-4-[(3S)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid (PubChem CID 146584808) has the molecular formula C30H21Cl2F6N3O4 and a molecular weight of 672.41 g/mol. Its IUPAC name is (2S)-3-[5-(2,6-dichloro-4-fluorophenyl)quinolin-8-yl]-2-[[2,6-difluoro-4-[(3S)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[5-(2,6-dichloro-4-fluorophenyl)quinolin-8-yl]-2-[[2,6-difluoro-4-[(3S)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid
• PubChem CID: 146584808
• Molecular Formula: C30H21Cl2F6N3O4
• Molecular Weight: 672.41 g/mol
• Exact Mass: 671.08
• IUPAC Name: (2S)-3-[5-(2,6-dichloro-4-fluorophenyl)quinolin-8-yl]-2-[[2,6-difluoro-4-[(3S)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid
• SMILES: O=C(N[C@@H](Cc1ccc(-c2c(Cl)cc(F)cc2Cl)c2cccnc12)C(=O)O)c1c(F)cc(N2CCOC[C@H]2C(F)(F)F)cc1F
• InChI: InChI=1S/C30H21Cl2F6N3O4/c31-19-9-15(33)10-20(32)25(19)17-4-3-14(27-18(17)2-1-5-39-27)8-23(29(43)44)40-28(42)26-21(34)11-16(12-22(26)35)41-6-7-45-13-24(41)30(36,37)38/h1-5,9-12,23-24H,6-8,13H2,(H,40,42)(H,43,44)/t23-,24-/m0/s1
• InChIKey: WMLFTNZAOJJULX-ZEQRLZLVSA-N
• XLogP: 6.82
• TPSA: 91.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.41
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[5-(2,6-dichloro-4-fluorophenyl)quinolin-8-yl]-2-[[2,6-difluoro-4-[(3S)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid?

The IUPAC name of (2S)-3-[5-(2,6-dichloro-4-fluorophenyl)quinolin-8-yl]-2-[[2,6-difluoro-4-[(3S)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid (CID 146584808) is (2S)-3-[5-(2,6-dichloro-4-fluorophenyl)quinolin-8-yl]-2-[[2,6-difluoro-4-[(3S)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid.

What is the SMILES notation for (2S)-3-[5-(2,6-dichloro-4-fluorophenyl)quinolin-8-yl]-2-[[2,6-difluoro-4-[(3S)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid?

The canonical SMILES for (2S)-3-[5-(2,6-dichloro-4-fluorophenyl)quinolin-8-yl]-2-[[2,6-difluoro-4-[(3S)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid is O=C(N[C@@H](Cc1ccc(-c2c(Cl)cc(F)cc2Cl)c2cccnc12)C(=O)O)c1c(F)cc(N2CCOC[C@H]2C(F)(F)F)cc1F.

What is the InChIKey of (2S)-3-[5-(2,6-dichloro-4-fluorophenyl)quinolin-8-yl]-2-[[2,6-difluoro-4-[(3S)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid?

The InChIKey is WMLFTNZAOJJULX-ZEQRLZLVSA-N. The full InChI is InChI=1S/C30H21Cl2F6N3O4/c31-19-9-15(33)10-20(32)25(19)17-4-3-14(27-18(17)2-1-5-39-27)8-23(29(43)44)40-28(42)26-21(34)11-16(12-22(26)35)41-6-7-45-13-24(41)30(36,37)38/h1-5,9-12,23-24H,6-8,13H2,(H,40,42)(H,43,44)/t23-,24-/m0/s1.

What are the key properties of (2S)-3-[5-(2,6-dichloro-4-fluorophenyl)quinolin-8-yl]-2-[[2,6-difluoro-4-[(3S)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid?

(2S)-3-[5-(2,6-dichloro-4-fluorophenyl)quinolin-8-yl]-2-[[2,6-difluoro-4-[(3S)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid has a molecular weight of 672.41 g/mol, XLogP of 6.82, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[5-(2,6-dichloro-4-fluorophenyl)quinolin-8-yl]-2-[[2,6-difluoro-4-[(3S)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 146584808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).