(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[3-[4-[(2,2,2-trifluoroethylamino)methyl]phenyl]-1-bicyclo[1.1.1]pentanyl]propan-2-ol

C24H22F7N5O — CID 171759366

About (2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[3-[4-[(2,2,2-trifluoroethylamino)methyl]phenyl]-1-bicyclo[1.1.1]pentanyl]propan-2-ol

(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[3-[4-[(2,2,2-trifluoroethylamino)methyl]phenyl]-1-bicyclo[1.1.1]pentanyl]propan-2-ol (PubChem CID 171759366) has the molecular formula C24H22F7N5O and a molecular weight of 529.46 g/mol. Its IUPAC name is (2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[3-[4-[(2,2,2-trifluoroethylamino)methyl]phenyl]-1-bicyclo[1.1.1]pentanyl]propan-2-ol.

Molecular Properties

• Compound Name: (2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[3-[4-[(2,2,2-trifluoroethylamino)methyl]phenyl]-1-bicyclo[1.1.1]pentanyl]propan-2-ol
• PubChem CID: 171759366
• Molecular Formula: C24H22F7N5O
• Molecular Weight: 529.46 g/mol
• Exact Mass: 529.17
• IUPAC Name: (2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[3-[4-[(2,2,2-trifluoroethylamino)methyl]phenyl]-1-bicyclo[1.1.1]pentanyl]propan-2-ol
• SMILES: O[C@@](Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)C12CC(c3ccc(CNCC(F)(F)F)cc3)(C1)C2
• InChI: InChI=1S/C24H22F7N5O/c25-17-5-6-18(19(26)7-17)22(37,13-36-14-33-34-35-36)24(30,31)21-9-20(10-21,11-21)16-3-1-15(2-4-16)8-32-12-23(27,28)29/h1-7,14,32,37H,8-13H2/t20?,21?,22-/m0/s1
• InChIKey: WHWVGNMVZGCGRQ-HRTMPFAESA-N
• XLogP: 4.25
• TPSA: 75.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.46
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[3-[4-[(2,2,2-trifluoroethylamino)methyl]phenyl]-1-bicyclo[1.1.1]pentanyl]propan-2-ol?

The IUPAC name of (2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[3-[4-[(2,2,2-trifluoroethylamino)methyl]phenyl]-1-bicyclo[1.1.1]pentanyl]propan-2-ol (CID 171759366) is (2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[3-[4-[(2,2,2-trifluoroethylamino)methyl]phenyl]-1-bicyclo[1.1.1]pentanyl]propan-2-ol.

What is the SMILES notation for (2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[3-[4-[(2,2,2-trifluoroethylamino)methyl]phenyl]-1-bicyclo[1.1.1]pentanyl]propan-2-ol?

The canonical SMILES for (2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[3-[4-[(2,2,2-trifluoroethylamino)methyl]phenyl]-1-bicyclo[1.1.1]pentanyl]propan-2-ol is O[C@@](Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)C12CC(c3ccc(CNCC(F)(F)F)cc3)(C1)C2.

What is the InChIKey of (2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[3-[4-[(2,2,2-trifluoroethylamino)methyl]phenyl]-1-bicyclo[1.1.1]pentanyl]propan-2-ol?

The InChIKey is WHWVGNMVZGCGRQ-HRTMPFAESA-N. The full InChI is InChI=1S/C24H22F7N5O/c25-17-5-6-18(19(26)7-17)22(37,13-36-14-33-34-35-36)24(30,31)21-9-20(10-21,11-21)16-3-1-15(2-4-16)8-32-12-23(27,28)29/h1-7,14,32,37H,8-13H2/t20?,21?,22-/m0/s1.

What are the key properties of (2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[3-[4-[(2,2,2-trifluoroethylamino)methyl]phenyl]-1-bicyclo[1.1.1]pentanyl]propan-2-ol?

(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[3-[4-[(2,2,2-trifluoroethylamino)methyl]phenyl]-1-bicyclo[1.1.1]pentanyl]propan-2-ol has a molecular weight of 529.46 g/mol, XLogP of 4.25, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[3-[4-[(2,2,2-trifluoroethylamino)methyl]phenyl]-1-bicyclo[1.1.1]pentanyl]propan-2-ol is sourced from PubChem (CID 171759366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).