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

C34H20ClF5N4O4 — CID 146614463

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

(2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[[2-(trifluoromethyl)benzoyl]amino]benzoyl]amino]propanoic acid (PubChem CID 146614463) has the molecular formula C34H20ClF5N4O4 and a molecular weight of 679.00 g/mol. Its IUPAC name is (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[[2-(trifluoromethyl)benzoyl]amino]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[[2-(trifluoromethyl)benzoyl]amino]benzoyl]amino]propanoic acid
• PubChem CID: 146614463
• Molecular Formula: C34H20ClF5N4O4
• Molecular Weight: 679.00 g/mol
• Exact Mass: 678.11
• IUPAC Name: (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[[2-(trifluoromethyl)benzoyl]amino]benzoyl]amino]propanoic acid
• SMILES: N#Cc1ccc(-c2ccc(C[C@H](NC(=O)c3c(F)cc(NC(=O)c4ccccc4C(F)(F)F)cc3F)C(=O)O)c3cccnc23)c(Cl)c1
• InChI: InChI=1S/C34H20ClF5N4O4/c35-25-12-17(16-41)7-9-21(25)22-10-8-18(20-5-3-11-42-30(20)22)13-28(33(47)48)44-32(46)29-26(36)14-19(15-27(29)37)43-31(45)23-4-1-2-6-24(23)34(38,39)40/h1-12,14-15,28H,13H2,(H,43,45)(H,44,46)(H,47,48)/t28-/m0/s1
• InChIKey: YRDMQSFGBJRKFH-NDEPHWFRSA-N
• XLogP: 7.40
• TPSA: 132.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.00
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[[2-(trifluoromethyl)benzoyl]amino]benzoyl]amino]propanoic acid (CID 146614463) is (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[[2-(trifluoromethyl)benzoyl]amino]benzoyl]amino]propanoic acid.

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

The canonical SMILES for (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[[2-(trifluoromethyl)benzoyl]amino]benzoyl]amino]propanoic acid is N#Cc1ccc(-c2ccc(C[C@H](NC(=O)c3c(F)cc(NC(=O)c4ccccc4C(F)(F)F)cc3F)C(=O)O)c3cccnc23)c(Cl)c1.

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

The InChIKey is YRDMQSFGBJRKFH-NDEPHWFRSA-N. The full InChI is InChI=1S/C34H20ClF5N4O4/c35-25-12-17(16-41)7-9-21(25)22-10-8-18(20-5-3-11-42-30(20)22)13-28(33(47)48)44-32(46)29-26(36)14-19(15-27(29)37)43-31(45)23-4-1-2-6-24(23)34(38,39)40/h1-12,14-15,28H,13H2,(H,43,45)(H,44,46)(H,47,48)/t28-/m0/s1.

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

(2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[[2-(trifluoromethyl)benzoyl]amino]benzoyl]amino]propanoic acid has a molecular weight of 679.00 g/mol, XLogP of 7.40, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[[2-(trifluoromethyl)benzoyl]amino]benzoyl]amino]propanoic acid is sourced from PubChem (CID 146614463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).