(2R,3S)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)-3-[5-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]tetrazol-2-yl]butan-2-ol

C26H28F5N9O — CID 3007879

About (2R,3S)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)-3-[5-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]tetrazol-2-yl]butan-2-ol

(2R,3S)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)-3-[5-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]tetrazol-2-yl]butan-2-ol (PubChem CID 3007879) has the molecular formula C26H28F5N9O and a molecular weight of 577.56 g/mol. Its IUPAC name is (2R,3S)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)-3-[5-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]tetrazol-2-yl]butan-2-ol.

Molecular Properties

• Compound Name: (2R,3S)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)-3-[5-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]tetrazol-2-yl]butan-2-ol
• PubChem CID: 3007879
• Molecular Formula: C26H28F5N9O
• Molecular Weight: 577.56 g/mol
• Exact Mass: 577.23
• IUPAC Name: (2R,3S)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)-3-[5-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]tetrazol-2-yl]butan-2-ol
• SMILES: C[C@H](n1nnc(CCN2CCN(c3cccc(C(F)(F)F)c3)CC2)n1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
• InChI: InChI=1S/C26H28F5N9O/c1-18(25(41,15-39-17-32-16-33-39)22-6-5-20(27)14-23(22)28)40-35-24(34-36-40)7-8-37-9-11-38(12-10-37)21-4-2-3-19(13-21)26(29,30)31/h2-6,13-14,16-18,41H,7-12,15H2,1H3/t18-,25+/m0/s1
• InChIKey: MYRBRWOQUUORPI-AVRWGWEMSA-N
• XLogP: 3.08
• TPSA: 101.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.56
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)-3-[5-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]tetrazol-2-yl]butan-2-ol?

The IUPAC name of (2R,3S)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)-3-[5-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]tetrazol-2-yl]butan-2-ol (CID 3007879) is (2R,3S)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)-3-[5-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]tetrazol-2-yl]butan-2-ol.

What is the SMILES notation for (2R,3S)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)-3-[5-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]tetrazol-2-yl]butan-2-ol?

The canonical SMILES for (2R,3S)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)-3-[5-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]tetrazol-2-yl]butan-2-ol is C[C@H](n1nnc(CCN2CCN(c3cccc(C(F)(F)F)c3)CC2)n1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F.

What is the InChIKey of (2R,3S)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)-3-[5-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]tetrazol-2-yl]butan-2-ol?

The InChIKey is MYRBRWOQUUORPI-AVRWGWEMSA-N. The full InChI is InChI=1S/C26H28F5N9O/c1-18(25(41,15-39-17-32-16-33-39)22-6-5-20(27)14-23(22)28)40-35-24(34-36-40)7-8-37-9-11-38(12-10-37)21-4-2-3-19(13-21)26(29,30)31/h2-6,13-14,16-18,41H,7-12,15H2,1H3/t18-,25+/m0/s1.

What are the key properties of (2R,3S)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)-3-[5-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]tetrazol-2-yl]butan-2-ol?

(2R,3S)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)-3-[5-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]tetrazol-2-yl]butan-2-ol has a molecular weight of 577.56 g/mol, XLogP of 3.08, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)-3-[5-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]tetrazol-2-yl]butan-2-ol is sourced from PubChem (CID 3007879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).