(2R)-N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3,3,3-trifluoro-2-methoxypropan-1-amine

C24H20ClF7N2O — CID 127053012

About (2R)-N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3,3,3-trifluoro-2-methoxypropan-1-amine

(2R)-N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3,3,3-trifluoro-2-methoxypropan-1-amine (PubChem CID 127053012) has the molecular formula C24H20ClF7N2O and a molecular weight of 520.88 g/mol. Its IUPAC name is (2R)-N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3,3,3-trifluoro-2-methoxypropan-1-amine.

Molecular Properties

• Compound Name: (2R)-N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3,3,3-trifluoro-2-methoxypropan-1-amine
• PubChem CID: 127053012
• Molecular Formula: C24H20ClF7N2O
• Molecular Weight: 520.88 g/mol
• Exact Mass: 520.12
• IUPAC Name: (2R)-N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3,3,3-trifluoro-2-methoxypropan-1-amine
• SMILES: CO[C@H](CN[C@@](Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1)C(F)(F)F
• InChI: InChI=1S/C24H20ClF7N2O/c1-35-21(24(30,31)32)14-34-22(12-15-5-3-2-4-6-15,20-8-7-18(25)13-33-20)16-9-17(23(27,28)29)11-19(26)10-16/h2-11,13,21,34H,12,14H2,1H3/t21-,22+/m1/s1
• InChIKey: MAEHMJITDBHYRU-YADHBBJMSA-N
• XLogP: 6.55
• TPSA: 34.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.88
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3,3,3-trifluoro-2-methoxypropan-1-amine?

The IUPAC name of (2R)-N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3,3,3-trifluoro-2-methoxypropan-1-amine (CID 127053012) is (2R)-N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3,3,3-trifluoro-2-methoxypropan-1-amine.

What is the SMILES notation for (2R)-N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3,3,3-trifluoro-2-methoxypropan-1-amine?

The canonical SMILES for (2R)-N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3,3,3-trifluoro-2-methoxypropan-1-amine is CO[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)-N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3,3,3-trifluoro-2-methoxypropan-1-amine?

The InChIKey is MAEHMJITDBHYRU-YADHBBJMSA-N. The full InChI is InChI=1S/C24H20ClF7N2O/c1-35-21(24(30,31)32)14-34-22(12-15-5-3-2-4-6-15,20-8-7-18(25)13-33-20)16-9-17(23(27,28)29)11-19(26)10-16/h2-11,13,21,34H,12,14H2,1H3/t21-,22+/m1/s1.

What are the key properties of (2R)-N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3,3,3-trifluoro-2-methoxypropan-1-amine?

(2R)-N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3,3,3-trifluoro-2-methoxypropan-1-amine has a molecular weight of 520.88 g/mol, XLogP of 6.55, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3,3,3-trifluoro-2-methoxypropan-1-amine is sourced from PubChem (CID 127053012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).