cyclopentyl N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]carbamate

C26H23ClF4N2O2 — CID 58920196

About cyclopentyl N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]carbamate

cyclopentyl N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]carbamate (PubChem CID 58920196) has the molecular formula C26H23ClF4N2O2 and a molecular weight of 506.93 g/mol. Its IUPAC name is cyclopentyl N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]carbamate.

Molecular Properties

• Compound Name: cyclopentyl N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]carbamate
• PubChem CID: 58920196
• Molecular Formula: C26H23ClF4N2O2
• Molecular Weight: 506.93 g/mol
• Exact Mass: 506.14
• IUPAC Name: cyclopentyl N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]carbamate
• SMILES: O=C(N[C@@](Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1)OC1CCCC1
• InChI: InChI=1S/C26H23ClF4N2O2/c27-20-10-11-23(32-16-20)25(15-17-6-2-1-3-7-17,33-24(34)35-22-8-4-5-9-22)18-12-19(26(29,30)31)14-21(28)13-18/h1-3,6-7,10-14,16,22H,4-5,8-9,15H2,(H,33,34)/t25-/m0/s1
• InChIKey: LKEBYKHXHCESQW-VWLOTQADSA-N
• XLogP: 7.05
• TPSA: 51.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.93
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of cyclopentyl N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]carbamate?

The IUPAC name of cyclopentyl N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]carbamate (CID 58920196) is cyclopentyl N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]carbamate.

What is the SMILES notation for cyclopentyl N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]carbamate?

The canonical SMILES for cyclopentyl N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]carbamate is O=C(N[C@@](Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1)OC1CCCC1.

What is the InChIKey of cyclopentyl N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]carbamate?

The InChIKey is LKEBYKHXHCESQW-VWLOTQADSA-N. The full InChI is InChI=1S/C26H23ClF4N2O2/c27-20-10-11-23(32-16-20)25(15-17-6-2-1-3-7-17,33-24(34)35-22-8-4-5-9-22)18-12-19(26(29,30)31)14-21(28)13-18/h1-3,6-7,10-14,16,22H,4-5,8-9,15H2,(H,33,34)/t25-/m0/s1.

What are the key properties of cyclopentyl N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]carbamate?

cyclopentyl N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]carbamate has a molecular weight of 506.93 g/mol, XLogP of 7.05, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopentyl N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]carbamate is sourced from PubChem (CID 58920196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).