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

C25H22ClF5N4O3 — CID 58920232

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

(2S)-2-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]propanamide (PubChem CID 58920232) has the molecular formula C25H22ClF5N4O3 and a molecular weight of 556.92 g/mol. Its IUPAC name is (2S)-2-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]propanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]propanamide
• PubChem CID: 58920232
• Molecular Formula: C25H22ClF5N4O3
• Molecular Weight: 556.92 g/mol
• Exact Mass: 556.13
• IUPAC Name: (2S)-2-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]propanamide
• SMILES: C[C@H](NC(=O)N[C@@](Cc1ccccc1)(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(Cl)cn1)C(N)=O
• InChI: InChI=1S/C25H22ClF5N4O3/c1-14(21(32)36)34-23(37)35-24(12-15-5-3-2-4-6-15,20-8-7-17(26)13-33-20)16-9-18(27)11-19(10-16)38-25(30,31)22(28)29/h2-11,13-14,22H,12H2,1H3,(H2,32,36)(H2,34,35,37)/t14-,24-/m0/s1
• InChIKey: RZCZXINTTXJWBP-BSEYFRJRSA-N
• XLogP: 4.77
• TPSA: 106.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.92
LogP ≤ 5	4.77
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 (2S)-2-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]propanamide?

The IUPAC name of (2S)-2-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]propanamide (CID 58920232) is (2S)-2-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]propanamide.

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

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

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

The InChIKey is RZCZXINTTXJWBP-BSEYFRJRSA-N. The full InChI is InChI=1S/C25H22ClF5N4O3/c1-14(21(32)36)34-23(37)35-24(12-15-5-3-2-4-6-15,20-8-7-17(26)13-33-20)16-9-18(27)11-19(10-16)38-25(30,31)22(28)29/h2-11,13-14,22H,12H2,1H3,(H2,32,36)(H2,34,35,37)/t14-,24-/m0/s1.

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

(2S)-2-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]propanamide has a molecular weight of 556.92 g/mol, XLogP of 4.77, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]propanamide is sourced from PubChem (CID 58920232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).