[(2R)-3-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]-1,1,1-trifluoropropan-2-yl] acetate

C25H20ClF7N2O2 — CID 127053011

About [(2R)-3-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]-1,1,1-trifluoropropan-2-yl] acetate

[(2R)-3-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]-1,1,1-trifluoropropan-2-yl] acetate (PubChem CID 127053011) has the molecular formula C25H20ClF7N2O2 and a molecular weight of 548.89 g/mol. Its IUPAC name is [(2R)-3-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]-1,1,1-trifluoropropan-2-yl] acetate.

Molecular Properties

• Compound Name: [(2R)-3-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]-1,1,1-trifluoropropan-2-yl] acetate
• PubChem CID: 127053011
• Molecular Formula: C25H20ClF7N2O2
• Molecular Weight: 548.89 g/mol
• Exact Mass: 548.11
• IUPAC Name: [(2R)-3-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]-1,1,1-trifluoropropan-2-yl] acetate
• SMILES: CC(=O)O[C@H](CN[C@@](Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1)C(F)(F)F
• InChI: InChI=1S/C25H20ClF7N2O2/c1-15(36)37-22(25(31,32)33)14-35-23(12-16-5-3-2-4-6-16,21-8-7-19(26)13-34-21)17-9-18(24(28,29)30)11-20(27)10-17/h2-11,13,22,35H,12,14H2,1H3/t22-,23+/m1/s1
• InChIKey: VIOPHOIUMHFWPZ-PKTZIBPZSA-N
• XLogP: 6.46
• TPSA: 51.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.89
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]-1,1,1-trifluoropropan-2-yl] acetate?

The IUPAC name of [(2R)-3-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]-1,1,1-trifluoropropan-2-yl] acetate (CID 127053011) is [(2R)-3-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]-1,1,1-trifluoropropan-2-yl] acetate.

What is the SMILES notation for [(2R)-3-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]-1,1,1-trifluoropropan-2-yl] acetate?

The canonical SMILES for [(2R)-3-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]-1,1,1-trifluoropropan-2-yl] acetate is CC(=O)O[C@H](CN[C@@](Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1)C(F)(F)F.

What is the InChIKey of [(2R)-3-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]-1,1,1-trifluoropropan-2-yl] acetate?

The InChIKey is VIOPHOIUMHFWPZ-PKTZIBPZSA-N. The full InChI is InChI=1S/C25H20ClF7N2O2/c1-15(36)37-22(25(31,32)33)14-35-23(12-16-5-3-2-4-6-16,21-8-7-19(26)13-34-21)17-9-18(24(28,29)30)11-20(27)10-17/h2-11,13,22,35H,12,14H2,1H3/t22-,23+/m1/s1.

What are the key properties of [(2R)-3-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]-1,1,1-trifluoropropan-2-yl] acetate?

[(2R)-3-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]-1,1,1-trifluoropropan-2-yl] acetate has a molecular weight of 548.89 g/mol, XLogP of 6.46, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]-1,1,1-trifluoropropan-2-yl] acetate is sourced from PubChem (CID 127053011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).