3-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]-3-methylbutanoic acid

C27H25ClF5N3O4 — CID 58920525

About 3-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]-3-methylbutanoic acid

3-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]-3-methylbutanoic acid (PubChem CID 58920525) has the molecular formula C27H25ClF5N3O4 and a molecular weight of 585.96 g/mol. Its IUPAC name is 3-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: 3-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]-3-methylbutanoic acid
• PubChem CID: 58920525
• Molecular Formula: C27H25ClF5N3O4
• Molecular Weight: 585.96 g/mol
• Exact Mass: 585.15
• IUPAC Name: 3-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]-3-methylbutanoic acid
• SMILES: CC(C)(CC(=O)O)NC(=O)N[C@@](Cc1ccccc1)(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(Cl)cn1
• InChI: InChI=1S/C27H25ClF5N3O4/c1-25(2,14-22(37)38)35-24(39)36-26(13-16-6-4-3-5-7-16,21-9-8-18(28)15-34-21)17-10-19(29)12-20(11-17)40-27(32,33)23(30)31/h3-12,15,23H,13-14H2,1-2H3,(H,37,38)(H2,35,36,39)/t26-/m0/s1
• InChIKey: IKPVFRDMXSOFPM-SANMLTNESA-N
• XLogP: 6.15
• TPSA: 100.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.96
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]-3-methylbutanoic acid?

The IUPAC name of 3-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]-3-methylbutanoic acid (CID 58920525) is 3-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]-3-methylbutanoic acid.

What is the SMILES notation for 3-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]-3-methylbutanoic acid?

The canonical SMILES for 3-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]-3-methylbutanoic acid is CC(C)(CC(=O)O)NC(=O)N[C@@](Cc1ccccc1)(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(Cl)cn1.

What is the InChIKey of 3-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]-3-methylbutanoic acid?

The InChIKey is IKPVFRDMXSOFPM-SANMLTNESA-N. The full InChI is InChI=1S/C27H25ClF5N3O4/c1-25(2,14-22(37)38)35-24(39)36-26(13-16-6-4-3-5-7-16,21-9-8-18(28)15-34-21)17-10-19(29)12-20(11-17)40-27(32,33)23(30)31/h3-12,15,23H,13-14H2,1-2H3,(H,37,38)(H2,35,36,39)/t26-/m0/s1.

What are the key properties of 3-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]-3-methylbutanoic acid?

3-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]-3-methylbutanoic acid has a molecular weight of 585.96 g/mol, XLogP of 6.15, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 58920525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).