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

C25H27Cl2F2N9O — CID 3007885

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

(2R,3S)-3-[5-[2-[4-(2,4-dichlorophenyl)piperazin-1-yl]ethyl]tetrazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol (PubChem CID 3007885) has the molecular formula C25H27Cl2F2N9O and a molecular weight of 578.46 g/mol. Its IUPAC name is (2R,3S)-3-[5-[2-[4-(2,4-dichlorophenyl)piperazin-1-yl]ethyl]tetrazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol.

Molecular Properties

• Compound Name: (2R,3S)-3-[5-[2-[4-(2,4-dichlorophenyl)piperazin-1-yl]ethyl]tetrazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
• PubChem CID: 3007885
• Molecular Formula: C25H27Cl2F2N9O
• Molecular Weight: 578.46 g/mol
• Exact Mass: 577.17
• IUPAC Name: (2R,3S)-3-[5-[2-[4-(2,4-dichlorophenyl)piperazin-1-yl]ethyl]tetrazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
• SMILES: C[C@H](n1nnc(CCN2CCN(c3ccc(Cl)cc3Cl)CC2)n1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
• InChI: InChI=1S/C25H27Cl2F2N9O/c1-17(25(39,14-37-16-30-15-31-37)20-4-3-19(28)13-22(20)29)38-33-24(32-34-38)6-7-35-8-10-36(11-9-35)23-5-2-18(26)12-21(23)27/h2-5,12-13,15-17,39H,6-11,14H2,1H3/t17-,25+/m0/s1
• InChIKey: TUBXJMHRFFIQQQ-SSOJOUAXSA-N
• XLogP: 3.36
• TPSA: 101.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.46
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of (2R,3S)-3-[5-[2-[4-(2,4-dichlorophenyl)piperazin-1-yl]ethyl]tetrazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol (CID 3007885) is (2R,3S)-3-[5-[2-[4-(2,4-dichlorophenyl)piperazin-1-yl]ethyl]tetrazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol.

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

The canonical SMILES for (2R,3S)-3-[5-[2-[4-(2,4-dichlorophenyl)piperazin-1-yl]ethyl]tetrazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol is C[C@H](n1nnc(CCN2CCN(c3ccc(Cl)cc3Cl)CC2)n1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F.

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

The InChIKey is TUBXJMHRFFIQQQ-SSOJOUAXSA-N. The full InChI is InChI=1S/C25H27Cl2F2N9O/c1-17(25(39,14-37-16-30-15-31-37)20-4-3-19(28)13-22(20)29)38-33-24(32-34-38)6-7-35-8-10-36(11-9-35)23-5-2-18(26)12-21(23)27/h2-5,12-13,15-17,39H,6-11,14H2,1H3/t17-,25+/m0/s1.

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

(2R,3S)-3-[5-[2-[4-(2,4-dichlorophenyl)piperazin-1-yl]ethyl]tetrazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol has a molecular weight of 578.46 g/mol, XLogP of 3.36, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S)-3-[5-[2-[4-(2,4-dichlorophenyl)piperazin-1-yl]ethyl]tetrazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol is sourced from PubChem (CID 3007885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).