cis-(1S,3R)-3-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]-N-(2-oxopropyl)cyclopentane-1-carboxamide

C31H30ClF5N4O4 — CID 58921312

About cis-(1S,3R)-3-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]-N-(2-oxopropyl)cyclopentane-1-carboxamide

cis-(1S,3R)-3-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]-N-(2-oxopropyl)cyclopentane-1-carboxamide (PubChem CID 58921312) has the molecular formula C31H30ClF5N4O4 and a molecular weight of 653.05 g/mol. Its IUPAC name is cis-(1S,3R)-3-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]-N-(2-oxopropyl)cyclopentane-1-carboxamide.

Molecular Properties

• Compound Name: cis-(1S,3R)-3-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]-N-(2-oxopropyl)cyclopentane-1-carboxamide
• PubChem CID: 58921312
• Molecular Formula: C31H30ClF5N4O4
• Molecular Weight: 653.05 g/mol
• Exact Mass: 652.19
• IUPAC Name: cis-(1S,3R)-3-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]-N-(2-oxopropyl)cyclopentane-1-carboxamide
• SMILES: CC(=O)CNC(=O)[C@H]1CC[C@@H](NC(=O)N[C@@](Cc2ccccc2)(c2cc(F)cc(OC(F)(F)C(F)F)c2)c2ccc(Cl)cn2)C1
• InChI: InChI=1S/C31H30ClF5N4O4/c1-18(42)16-39-27(43)20-7-9-24(11-20)40-29(44)41-30(15-19-5-3-2-4-6-19,26-10-8-22(32)17-38-26)21-12-23(33)14-25(13-21)45-31(36,37)28(34)35/h2-6,8,10,12-14,17,20,24,28H,7,9,11,15-16H2,1H3,(H,39,43)(H2,40,41,44)/t20-,24+,30-/m0/s1
• InChIKey: NSPLQOSHHTYRHV-AJUGZHKCSA-N
• XLogP: 5.77
• TPSA: 109.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.05
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]-N-(2-oxopropyl)cyclopentane-1-carboxamide?

The IUPAC name of cis-(1S,3R)-3-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]-N-(2-oxopropyl)cyclopentane-1-carboxamide (CID 58921312) is cis-(1S,3R)-3-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]-N-(2-oxopropyl)cyclopentane-1-carboxamide.

What is the SMILES notation for cis-(1S,3R)-3-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]-N-(2-oxopropyl)cyclopentane-1-carboxamide?

The canonical SMILES for cis-(1S,3R)-3-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]-N-(2-oxopropyl)cyclopentane-1-carboxamide is CC(=O)CNC(=O)[C@H]1CC[C@@H](NC(=O)N[C@@](Cc2ccccc2)(c2cc(F)cc(OC(F)(F)C(F)F)c2)c2ccc(Cl)cn2)C1.

What is the InChIKey of cis-(1S,3R)-3-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]-N-(2-oxopropyl)cyclopentane-1-carboxamide?

The InChIKey is NSPLQOSHHTYRHV-AJUGZHKCSA-N. The full InChI is InChI=1S/C31H30ClF5N4O4/c1-18(42)16-39-27(43)20-7-9-24(11-20)40-29(44)41-30(15-19-5-3-2-4-6-19,26-10-8-22(32)17-38-26)21-12-23(33)14-25(13-21)45-31(36,37)28(34)35/h2-6,8,10,12-14,17,20,24,28H,7,9,11,15-16H2,1H3,(H,39,43)(H2,40,41,44)/t20-,24+,30-/m0/s1.

What are the key properties of cis-(1S,3R)-3-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]-N-(2-oxopropyl)cyclopentane-1-carboxamide?

cis-(1S,3R)-3-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]-N-(2-oxopropyl)cyclopentane-1-carboxamide has a molecular weight of 653.05 g/mol, XLogP of 5.77, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1S,3R)-3-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]-N-(2-oxopropyl)cyclopentane-1-carboxamide is sourced from PubChem (CID 58921312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).