(2R)-3-[[(1R)-1-[4-(difluoromethoxy)phenyl]-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]amino]-1,1,1-trifluoropropan-2-ol

C26H21F10NO3 — CID 59459472

About (2R)-3-[[(1R)-1-[4-(difluoromethoxy)phenyl]-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]amino]-1,1,1-trifluoropropan-2-ol

(2R)-3-[[(1R)-1-[4-(difluoromethoxy)phenyl]-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]amino]-1,1,1-trifluoropropan-2-ol (PubChem CID 59459472) has the molecular formula C26H21F10NO3 and a molecular weight of 585.44 g/mol. Its IUPAC name is (2R)-3-[[(1R)-1-[4-(difluoromethoxy)phenyl]-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]amino]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

• Compound Name: (2R)-3-[[(1R)-1-[4-(difluoromethoxy)phenyl]-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]amino]-1,1,1-trifluoropropan-2-ol
• PubChem CID: 59459472
• Molecular Formula: C26H21F10NO3
• Molecular Weight: 585.44 g/mol
• Exact Mass: 585.14
• IUPAC Name: (2R)-3-[[(1R)-1-[4-(difluoromethoxy)phenyl]-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]amino]-1,1,1-trifluoropropan-2-ol
• SMILES: O[C@H](CN[C@](Cc1ccccc1)(c1ccc(OC(F)F)cc1)c1cc(F)cc(OC(F)(F)C(F)F)c1)C(F)(F)F
• InChI: InChI=1S/C26H21F10NO3/c27-18-10-17(11-20(12-18)40-26(35,36)22(28)29)24(13-15-4-2-1-3-5-15,37-14-21(38)25(32,33)34)16-6-8-19(9-7-16)39-23(30)31/h1-12,21-23,37-38H,13-14H2/t21-,24-/m1/s1
• InChIKey: LCORRYCDIHQUGQ-ZJSXRUAMSA-N
• XLogP: 6.66
• TPSA: 50.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.44
LogP ≤ 5	6.66
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 (2R)-3-[[(1R)-1-[4-(difluoromethoxy)phenyl]-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]amino]-1,1,1-trifluoropropan-2-ol?

The IUPAC name of (2R)-3-[[(1R)-1-[4-(difluoromethoxy)phenyl]-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]amino]-1,1,1-trifluoropropan-2-ol (CID 59459472) is (2R)-3-[[(1R)-1-[4-(difluoromethoxy)phenyl]-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]amino]-1,1,1-trifluoropropan-2-ol.

What is the SMILES notation for (2R)-3-[[(1R)-1-[4-(difluoromethoxy)phenyl]-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]amino]-1,1,1-trifluoropropan-2-ol?

The canonical SMILES for (2R)-3-[[(1R)-1-[4-(difluoromethoxy)phenyl]-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]amino]-1,1,1-trifluoropropan-2-ol is O[C@H](CN[C@](Cc1ccccc1)(c1ccc(OC(F)F)cc1)c1cc(F)cc(OC(F)(F)C(F)F)c1)C(F)(F)F.

What is the InChIKey of (2R)-3-[[(1R)-1-[4-(difluoromethoxy)phenyl]-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]amino]-1,1,1-trifluoropropan-2-ol?

The InChIKey is LCORRYCDIHQUGQ-ZJSXRUAMSA-N. The full InChI is InChI=1S/C26H21F10NO3/c27-18-10-17(11-20(12-18)40-26(35,36)22(28)29)24(13-15-4-2-1-3-5-15,37-14-21(38)25(32,33)34)16-6-8-19(9-7-16)39-23(30)31/h1-12,21-23,37-38H,13-14H2/t21-,24-/m1/s1.

What are the key properties of (2R)-3-[[(1R)-1-[4-(difluoromethoxy)phenyl]-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]amino]-1,1,1-trifluoropropan-2-ol?

(2R)-3-[[(1R)-1-[4-(difluoromethoxy)phenyl]-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]amino]-1,1,1-trifluoropropan-2-ol has a molecular weight of 585.44 g/mol, XLogP of 6.66, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-[[(1R)-1-[4-(difluoromethoxy)phenyl]-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]amino]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 59459472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).