(2S)-3-[[(2R)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-3-phenylpropyl]amino]-1,1,1-trifluoropropan-2-ol

C25H21ClF8N2O2 — CID 24956464

About (2S)-3-[[(2R)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-3-phenylpropyl]amino]-1,1,1-trifluoropropan-2-ol

(2S)-3-[[(2R)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-3-phenylpropyl]amino]-1,1,1-trifluoropropan-2-ol (PubChem CID 24956464) has the molecular formula C25H21ClF8N2O2 and a molecular weight of 568.89 g/mol. Its IUPAC name is (2S)-3-[[(2R)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-3-phenylpropyl]amino]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

• Compound Name: (2S)-3-[[(2R)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-3-phenylpropyl]amino]-1,1,1-trifluoropropan-2-ol
• PubChem CID: 24956464
• Molecular Formula: C25H21ClF8N2O2
• Molecular Weight: 568.89 g/mol
• Exact Mass: 568.12
• IUPAC Name: (2S)-3-[[(2R)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-3-phenylpropyl]amino]-1,1,1-trifluoropropan-2-ol
• SMILES: O[C@@H](CNC[C@@](Cc1ccccc1)(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(Cl)cn1)C(F)(F)F
• InChI: InChI=1S/C25H21ClF8N2O2/c26-17-6-7-20(36-12-17)23(11-15-4-2-1-3-5-15,14-35-13-21(37)24(30,31)32)16-8-18(27)10-19(9-16)38-25(33,34)22(28)29/h1-10,12,21-22,35,37H,11,13-14H2/t21-,23-/m0/s1
• InChIKey: WPWXSAZBPXWZGR-GMAHTHKFSA-N
• XLogP: 6.15
• TPSA: 54.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.89
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S)-3-[[(2R)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-3-phenylpropyl]amino]-1,1,1-trifluoropropan-2-ol (CID 24956464) is (2S)-3-[[(2R)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-3-phenylpropyl]amino]-1,1,1-trifluoropropan-2-ol.

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

The canonical SMILES for (2S)-3-[[(2R)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-3-phenylpropyl]amino]-1,1,1-trifluoropropan-2-ol is O[C@@H](CNC[C@@](Cc1ccccc1)(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(Cl)cn1)C(F)(F)F.

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

The InChIKey is WPWXSAZBPXWZGR-GMAHTHKFSA-N. The full InChI is InChI=1S/C25H21ClF8N2O2/c26-17-6-7-20(36-12-17)23(11-15-4-2-1-3-5-15,14-35-13-21(37)24(30,31)32)16-8-18(27)10-19(9-16)38-25(33,34)22(28)29/h1-10,12,21-22,35,37H,11,13-14H2/t21-,23-/m0/s1.

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

(2S)-3-[[(2R)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-3-phenylpropyl]amino]-1,1,1-trifluoropropan-2-ol has a molecular weight of 568.89 g/mol, XLogP of 6.15, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[[(2R)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-3-phenylpropyl]amino]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 24956464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).