(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[4-[4-[5-(2,2,2-trifluoro-1-hydroxyethyl)thiophen-2-yl]piperazin-1-yl]phenyl]-2-pyridinyl]propan-2-ol

C31H26F7N7O2S — CID 137407455

About (2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[4-[4-[5-(2,2,2-trifluoro-1-hydroxyethyl)thiophen-2-yl]piperazin-1-yl]phenyl]-2-pyridinyl]propan-2-ol

(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[4-[4-[5-(2,2,2-trifluoro-1-hydroxyethyl)thiophen-2-yl]piperazin-1-yl]phenyl]-2-pyridinyl]propan-2-ol (PubChem CID 137407455) has the molecular formula C31H26F7N7O2S and a molecular weight of 693.65 g/mol. Its IUPAC name is (2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[4-[4-[5-(2,2,2-trifluoro-1-hydroxyethyl)thiophen-2-yl]piperazin-1-yl]phenyl]-2-pyridinyl]propan-2-ol.

Molecular Properties

• Compound Name: (2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[4-[4-[5-(2,2,2-trifluoro-1-hydroxyethyl)thiophen-2-yl]piperazin-1-yl]phenyl]-2-pyridinyl]propan-2-ol
• PubChem CID: 137407455
• Molecular Formula: C31H26F7N7O2S
• Molecular Weight: 693.65 g/mol
• Exact Mass: 693.18
• IUPAC Name: (2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[4-[4-[5-(2,2,2-trifluoro-1-hydroxyethyl)thiophen-2-yl]piperazin-1-yl]phenyl]-2-pyridinyl]propan-2-ol
• SMILES: OC(c1ccc(N2CCN(c3ccc(-c4ccc(C(F)(F)[C@](O)(Cn5cnnn5)c5ccc(F)cc5F)nc4)cc3)CC2)s1)C(F)(F)F
• InChI: InChI=1S/C31H26F7N7O2S/c32-21-4-7-23(24(33)15-21)29(47,17-45-18-40-41-42-45)30(34,35)26-9-3-20(16-39-26)19-1-5-22(6-2-19)43-11-13-44(14-12-43)27-10-8-25(48-27)28(46)31(36,37)38/h1-10,15-16,18,28,46-47H,11-14,17H2/t28?,29-/m0/s1
• InChIKey: JIBREOAKUUIJQJ-XIJSCUBXSA-N
• XLogP: 5.68
• TPSA: 103.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.65
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[4-[4-[5-(2,2,2-trifluoro-1-hydroxyethyl)thiophen-2-yl]piperazin-1-yl]phenyl]-2-pyridinyl]propan-2-ol?

The IUPAC name of (2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[4-[4-[5-(2,2,2-trifluoro-1-hydroxyethyl)thiophen-2-yl]piperazin-1-yl]phenyl]-2-pyridinyl]propan-2-ol (CID 137407455) is (2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[4-[4-[5-(2,2,2-trifluoro-1-hydroxyethyl)thiophen-2-yl]piperazin-1-yl]phenyl]-2-pyridinyl]propan-2-ol.

What is the SMILES notation for (2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[4-[4-[5-(2,2,2-trifluoro-1-hydroxyethyl)thiophen-2-yl]piperazin-1-yl]phenyl]-2-pyridinyl]propan-2-ol?

The canonical SMILES for (2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[4-[4-[5-(2,2,2-trifluoro-1-hydroxyethyl)thiophen-2-yl]piperazin-1-yl]phenyl]-2-pyridinyl]propan-2-ol is OC(c1ccc(N2CCN(c3ccc(-c4ccc(C(F)(F)[C@](O)(Cn5cnnn5)c5ccc(F)cc5F)nc4)cc3)CC2)s1)C(F)(F)F.

What is the InChIKey of (2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[4-[4-[5-(2,2,2-trifluoro-1-hydroxyethyl)thiophen-2-yl]piperazin-1-yl]phenyl]-2-pyridinyl]propan-2-ol?

The InChIKey is JIBREOAKUUIJQJ-XIJSCUBXSA-N. The full InChI is InChI=1S/C31H26F7N7O2S/c32-21-4-7-23(24(33)15-21)29(47,17-45-18-40-41-42-45)30(34,35)26-9-3-20(16-39-26)19-1-5-22(6-2-19)43-11-13-44(14-12-43)27-10-8-25(48-27)28(46)31(36,37)38/h1-10,15-16,18,28,46-47H,11-14,17H2/t28?,29-/m0/s1.

What are the key properties of (2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[4-[4-[5-(2,2,2-trifluoro-1-hydroxyethyl)thiophen-2-yl]piperazin-1-yl]phenyl]-2-pyridinyl]propan-2-ol?

(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[4-[4-[5-(2,2,2-trifluoro-1-hydroxyethyl)thiophen-2-yl]piperazin-1-yl]phenyl]-2-pyridinyl]propan-2-ol has a molecular weight of 693.65 g/mol, XLogP of 5.68, 9 rotatable bonds, 2 hydrogen bond donors, and 10 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-[5-[4-[4-[5-(2,2,2-trifluoro-1-hydroxyethyl)thiophen-2-yl]piperazin-1-yl]phenyl]-2-pyridinyl]propan-2-ol is sourced from PubChem (CID 137407455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).