3-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-pyridin-2-ylethyl]amino]-1,1,1-trifluoropropan-2-ol

C22H17ClF7N3O — CID 58920065

About 3-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-pyridin-2-ylethyl]amino]-1,1,1-trifluoropropan-2-ol

3-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-pyridin-2-ylethyl]amino]-1,1,1-trifluoropropan-2-ol (PubChem CID 58920065) has the molecular formula C22H17ClF7N3O and a molecular weight of 507.84 g/mol. Its IUPAC name is 3-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-pyridin-2-ylethyl]amino]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

• Compound Name: 3-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-pyridin-2-ylethyl]amino]-1,1,1-trifluoropropan-2-ol
• PubChem CID: 58920065
• Molecular Formula: C22H17ClF7N3O
• Molecular Weight: 507.84 g/mol
• Exact Mass: 507.09
• IUPAC Name: 3-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-pyridin-2-ylethyl]amino]-1,1,1-trifluoropropan-2-ol
• SMILES: OC(CN[C@@](Cc1ccccn1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1)C(F)(F)F
• InChI: InChI=1S/C22H17ClF7N3O/c23-15-4-5-18(32-11-15)20(10-17-3-1-2-6-31-17,33-12-19(34)22(28,29)30)13-7-14(21(25,26)27)9-16(24)8-13/h1-9,11,19,33-34H,10,12H2/t19?,20-/m0/s1
• InChIKey: CKEWQTLZLBYUGX-ANYOKISRSA-N
• XLogP: 5.29
• TPSA: 58.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.84
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-pyridin-2-ylethyl]amino]-1,1,1-trifluoropropan-2-ol?

The IUPAC name of 3-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-pyridin-2-ylethyl]amino]-1,1,1-trifluoropropan-2-ol (CID 58920065) is 3-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-pyridin-2-ylethyl]amino]-1,1,1-trifluoropropan-2-ol.

What is the SMILES notation for 3-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-pyridin-2-ylethyl]amino]-1,1,1-trifluoropropan-2-ol?

The canonical SMILES for 3-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-pyridin-2-ylethyl]amino]-1,1,1-trifluoropropan-2-ol is OC(CN[C@@](Cc1ccccn1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1)C(F)(F)F.

What is the InChIKey of 3-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-pyridin-2-ylethyl]amino]-1,1,1-trifluoropropan-2-ol?

The InChIKey is CKEWQTLZLBYUGX-ANYOKISRSA-N. The full InChI is InChI=1S/C22H17ClF7N3O/c23-15-4-5-18(32-11-15)20(10-17-3-1-2-6-31-17,33-12-19(34)22(28,29)30)13-7-14(21(25,26)27)9-16(24)8-13/h1-9,11,19,33-34H,10,12H2/t19?,20-/m0/s1.

What are the key properties of 3-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-pyridin-2-ylethyl]amino]-1,1,1-trifluoropropan-2-ol?

3-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-pyridin-2-ylethyl]amino]-1,1,1-trifluoropropan-2-ol has a molecular weight of 507.84 g/mol, XLogP of 5.29, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-pyridin-2-ylethyl]amino]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 58920065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).