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

C26H31F2N9O2 — CID 3007877

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

(2R,3S)-2-(2,4-difluorophenyl)-3-[5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]tetrazol-2-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol (PubChem CID 3007877) has the molecular formula C26H31F2N9O2 and a molecular weight of 539.59 g/mol. Its IUPAC name is (2R,3S)-2-(2,4-difluorophenyl)-3-[5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]tetrazol-2-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol.

Molecular Properties

• Compound Name: (2R,3S)-2-(2,4-difluorophenyl)-3-[5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]tetrazol-2-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol
• PubChem CID: 3007877
• Molecular Formula: C26H31F2N9O2
• Molecular Weight: 539.59 g/mol
• Exact Mass: 539.26
• IUPAC Name: (2R,3S)-2-(2,4-difluorophenyl)-3-[5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]tetrazol-2-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol
• SMILES: COc1ccc(N2CCN(CCc3nnn([C@@H](C)[C@](O)(Cn4cncn4)c4ccc(F)cc4F)n3)CC2)cc1
• InChI: InChI=1S/C26H31F2N9O2/c1-19(26(38,16-36-18-29-17-30-36)23-8-3-20(27)15-24(23)28)37-32-25(31-33-37)9-10-34-11-13-35(14-12-34)21-4-6-22(39-2)7-5-21/h3-8,15,17-19,38H,9-14,16H2,1-2H3/t19-,26+/m0/s1
• InChIKey: VMGJLGKDWDQZMT-AFMDSPMNSA-N
• XLogP: 2.07
• TPSA: 110.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.59
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2R,3S)-2-(2,4-difluorophenyl)-3-[5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]tetrazol-2-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol (CID 3007877) is (2R,3S)-2-(2,4-difluorophenyl)-3-[5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]tetrazol-2-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol.

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

The canonical SMILES for (2R,3S)-2-(2,4-difluorophenyl)-3-[5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]tetrazol-2-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol is COc1ccc(N2CCN(CCc3nnn([C@@H](C)[C@](O)(Cn4cncn4)c4ccc(F)cc4F)n3)CC2)cc1.

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

The InChIKey is VMGJLGKDWDQZMT-AFMDSPMNSA-N. The full InChI is InChI=1S/C26H31F2N9O2/c1-19(26(38,16-36-18-29-17-30-36)23-8-3-20(27)15-24(23)28)37-32-25(31-33-37)9-10-34-11-13-35(14-12-34)21-4-6-22(39-2)7-5-21/h3-8,15,17-19,38H,9-14,16H2,1-2H3/t19-,26+/m0/s1.

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

(2R,3S)-2-(2,4-difluorophenyl)-3-[5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]tetrazol-2-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol has a molecular weight of 539.59 g/mol, XLogP of 2.07, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S)-2-(2,4-difluorophenyl)-3-[5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]tetrazol-2-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol is sourced from PubChem (CID 3007877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).