(2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[(1R)-2,2,2-trifluoro-1-phenylethoxy]benzoyl]amino]propanoic acid

C34H21ClF5N3O4 — CID 146614678

About (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[(1R)-2,2,2-trifluoro-1-phenylethoxy]benzoyl]amino]propanoic acid

(2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[(1R)-2,2,2-trifluoro-1-phenylethoxy]benzoyl]amino]propanoic acid (PubChem CID 146614678) has the molecular formula C34H21ClF5N3O4 and a molecular weight of 666.00 g/mol. Its IUPAC name is (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[(1R)-2,2,2-trifluoro-1-phenylethoxy]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[(1R)-2,2,2-trifluoro-1-phenylethoxy]benzoyl]amino]propanoic acid
• PubChem CID: 146614678
• Molecular Formula: C34H21ClF5N3O4
• Molecular Weight: 666.00 g/mol
• Exact Mass: 665.11
• IUPAC Name: (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[(1R)-2,2,2-trifluoro-1-phenylethoxy]benzoyl]amino]propanoic acid
• SMILES: N#Cc1ccc(-c2ccc(C[C@H](NC(=O)c3c(F)cc(O[C@H](c4ccccc4)C(F)(F)F)cc3F)C(=O)O)c3cccnc23)c(Cl)c1
• InChI: InChI=1S/C34H21ClF5N3O4/c35-25-13-18(17-41)8-10-23(25)24-11-9-20(22-7-4-12-42-30(22)24)14-28(33(45)46)43-32(44)29-26(36)15-21(16-27(29)37)47-31(34(38,39)40)19-5-2-1-3-6-19/h1-13,15-16,28,31H,14H2,(H,43,44)(H,45,46)/t28-,31+/m0/s1
• InChIKey: MNBABFBRILRZPN-QCENPCRXSA-N
• XLogP: 7.81
• TPSA: 112.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.00
LogP ≤ 5	7.81
H-Bond Donors ≤ 5	2
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-[(1R)-2,2,2-trifluoro-1-phenylethoxy]benzoyl]amino]propanoic acid?

The IUPAC name of (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[(1R)-2,2,2-trifluoro-1-phenylethoxy]benzoyl]amino]propanoic acid (CID 146614678) is (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[(1R)-2,2,2-trifluoro-1-phenylethoxy]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-[(1R)-2,2,2-trifluoro-1-phenylethoxy]benzoyl]amino]propanoic acid?

The canonical SMILES for (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[(1R)-2,2,2-trifluoro-1-phenylethoxy]benzoyl]amino]propanoic acid is N#Cc1ccc(-c2ccc(C[C@H](NC(=O)c3c(F)cc(O[C@H](c4ccccc4)C(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-[(1R)-2,2,2-trifluoro-1-phenylethoxy]benzoyl]amino]propanoic acid?

The InChIKey is MNBABFBRILRZPN-QCENPCRXSA-N. The full InChI is InChI=1S/C34H21ClF5N3O4/c35-25-13-18(17-41)8-10-23(25)24-11-9-20(22-7-4-12-42-30(22)24)14-28(33(45)46)43-32(44)29-26(36)15-21(16-27(29)37)47-31(34(38,39)40)19-5-2-1-3-6-19/h1-13,15-16,28,31H,14H2,(H,43,44)(H,45,46)/t28-,31+/m0/s1.

What are the key properties of (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[(1R)-2,2,2-trifluoro-1-phenylethoxy]benzoyl]amino]propanoic acid?

(2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[(1R)-2,2,2-trifluoro-1-phenylethoxy]benzoyl]amino]propanoic acid has a molecular weight of 666.00 g/mol, XLogP of 7.81, 9 rotatable bonds, 2 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-[(1R)-2,2,2-trifluoro-1-phenylethoxy]benzoyl]amino]propanoic acid is sourced from PubChem (CID 146614678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).