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

C27H26F5N7O2 — CID 130176767

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

1,3-difluoro-1-(tetrazol-1-yl)-3-[5-[4-[4-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]piperazin-1-yl]phenyl]-2-pyridinyl]propan-2-ol (PubChem CID 130176767) has the molecular formula C27H26F5N7O2 and a molecular weight of 575.54 g/mol. Its IUPAC name is 1,3-difluoro-1-(tetrazol-1-yl)-3-[5-[4-[4-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]piperazin-1-yl]phenyl]-2-pyridinyl]propan-2-ol.

Molecular Properties

• Compound Name: 1,3-difluoro-1-(tetrazol-1-yl)-3-[5-[4-[4-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]piperazin-1-yl]phenyl]-2-pyridinyl]propan-2-ol
• PubChem CID: 130176767
• Molecular Formula: C27H26F5N7O2
• Molecular Weight: 575.54 g/mol
• Exact Mass: 575.21
• IUPAC Name: 1,3-difluoro-1-(tetrazol-1-yl)-3-[5-[4-[4-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]piperazin-1-yl]phenyl]-2-pyridinyl]propan-2-ol
• SMILES: OC(C(F)c1ccc(-c2ccc(N3CCN(c4ccc(C(O)C(F)(F)F)cc4)CC3)cc2)cn1)C(F)n1cnnn1
• InChI: InChI=1S/C27H26F5N7O2/c28-23(24(40)26(29)39-16-34-35-36-39)22-10-5-19(15-33-22)17-1-6-20(7-2-17)37-11-13-38(14-12-37)21-8-3-18(4-9-21)25(41)27(30,31)32/h1-10,15-16,23-26,40-41H,11-14H2
• InChIKey: IAKULTKGFDDSNE-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 103.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.54
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1,3-difluoro-1-(tetrazol-1-yl)-3-[5-[4-[4-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]piperazin-1-yl]phenyl]-2-pyridinyl]propan-2-ol (CID 130176767) is 1,3-difluoro-1-(tetrazol-1-yl)-3-[5-[4-[4-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]piperazin-1-yl]phenyl]-2-pyridinyl]propan-2-ol.

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

The canonical SMILES for 1,3-difluoro-1-(tetrazol-1-yl)-3-[5-[4-[4-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]piperazin-1-yl]phenyl]-2-pyridinyl]propan-2-ol is OC(C(F)c1ccc(-c2ccc(N3CCN(c4ccc(C(O)C(F)(F)F)cc4)CC3)cc2)cn1)C(F)n1cnnn1.

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

The InChIKey is IAKULTKGFDDSNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F5N7O2/c28-23(24(40)26(29)39-16-34-35-36-39)22-10-5-19(15-33-22)17-1-6-20(7-2-17)37-11-13-38(14-12-37)21-8-3-18(4-9-21)25(41)27(30,31)32/h1-10,15-16,23-26,40-41H,11-14H2.

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

1,3-difluoro-1-(tetrazol-1-yl)-3-[5-[4-[4-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]piperazin-1-yl]phenyl]-2-pyridinyl]propan-2-ol has a molecular weight of 575.54 g/mol, XLogP of 4.20, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-difluoro-1-(tetrazol-1-yl)-3-[5-[4-[4-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]piperazin-1-yl]phenyl]-2-pyridinyl]propan-2-ol is sourced from PubChem (CID 130176767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).