(2R,3R)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)-3-[trideuteriomethyl-[[4-[4-(trifluoromethoxy)phenyl]phenyl]methyl]amino]butan-2-ol

C27H25F5N4O2 — CID 178109982

About (2R,3R)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)-3-[trideuteriomethyl-[[4-[4-(trifluoromethoxy)phenyl]phenyl]methyl]amino]butan-2-ol

(2R,3R)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)-3-[trideuteriomethyl-[[4-[4-(trifluoromethoxy)phenyl]phenyl]methyl]amino]butan-2-ol (PubChem CID 178109982) has the molecular formula C27H25F5N4O2 and a molecular weight of 535.53 g/mol. Its IUPAC name is (2R,3R)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)-3-[trideuteriomethyl-[[4-[4-(trifluoromethoxy)phenyl]phenyl]methyl]amino]butan-2-ol.

Molecular Properties

• Compound Name: (2R,3R)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)-3-[trideuteriomethyl-[[4-[4-(trifluoromethoxy)phenyl]phenyl]methyl]amino]butan-2-ol
• PubChem CID: 178109982
• Molecular Formula: C27H25F5N4O2
• Molecular Weight: 535.53 g/mol
• Exact Mass: 535.21
• IUPAC Name: (2R,3R)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)-3-[trideuteriomethyl-[[4-[4-(trifluoromethoxy)phenyl]phenyl]methyl]amino]butan-2-ol
• SMILES: [2H]C([2H])([2H])N(Cc1ccc(-c2ccc(OC(F)(F)F)cc2)cc1)[C@H](C)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
• InChI: InChI=1S/C27H25F5N4O2/c1-18(26(37,15-36-17-33-16-34-36)24-12-9-22(28)13-25(24)29)35(2)14-19-3-5-20(6-4-19)21-7-10-23(11-8-21)38-27(30,31)32/h3-13,16-18,37H,14-15H2,1-2H3/t18-,26-/m1/s1/i2D3
• InChIKey: OXEBKMLWDYDWJP-UIRHIDMSSA-N
• XLogP: 5.53
• TPSA: 63.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.53
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)-3-[trideuteriomethyl-[[4-[4-(trifluoromethoxy)phenyl]phenyl]methyl]amino]butan-2-ol?

The IUPAC name of (2R,3R)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)-3-[trideuteriomethyl-[[4-[4-(trifluoromethoxy)phenyl]phenyl]methyl]amino]butan-2-ol (CID 178109982) is (2R,3R)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)-3-[trideuteriomethyl-[[4-[4-(trifluoromethoxy)phenyl]phenyl]methyl]amino]butan-2-ol.

What is the SMILES notation for (2R,3R)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)-3-[trideuteriomethyl-[[4-[4-(trifluoromethoxy)phenyl]phenyl]methyl]amino]butan-2-ol?

The canonical SMILES for (2R,3R)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)-3-[trideuteriomethyl-[[4-[4-(trifluoromethoxy)phenyl]phenyl]methyl]amino]butan-2-ol is [2H]C([2H])([2H])N(Cc1ccc(-c2ccc(OC(F)(F)F)cc2)cc1)[C@H](C)[C@](O)(Cn1cncn1)c1ccc(F)cc1F.

What is the InChIKey of (2R,3R)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)-3-[trideuteriomethyl-[[4-[4-(trifluoromethoxy)phenyl]phenyl]methyl]amino]butan-2-ol?

The InChIKey is OXEBKMLWDYDWJP-UIRHIDMSSA-N. The full InChI is InChI=1S/C27H25F5N4O2/c1-18(26(37,15-36-17-33-16-34-36)24-12-9-22(28)13-25(24)29)35(2)14-19-3-5-20(6-4-19)21-7-10-23(11-8-21)38-27(30,31)32/h3-13,16-18,37H,14-15H2,1-2H3/t18-,26-/m1/s1/i2D3.

What are the key properties of (2R,3R)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)-3-[trideuteriomethyl-[[4-[4-(trifluoromethoxy)phenyl]phenyl]methyl]amino]butan-2-ol?

(2R,3R)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)-3-[trideuteriomethyl-[[4-[4-(trifluoromethoxy)phenyl]phenyl]methyl]amino]butan-2-ol has a molecular weight of 535.53 g/mol, XLogP of 5.53, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)-3-[trideuteriomethyl-[[4-[4-(trifluoromethoxy)phenyl]phenyl]methyl]amino]butan-2-ol is sourced from PubChem (CID 178109982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).