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

C27H25F6N7O2 — CID 130176769

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

1,3-difluoro-1-[5-[4-[4-[3-fluoro-4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]piperazin-1-yl]phenyl]-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol (PubChem CID 130176769) has the molecular formula C27H25F6N7O2 and a molecular weight of 593.53 g/mol. Its IUPAC name is 1,3-difluoro-1-[5-[4-[4-[3-fluoro-4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]piperazin-1-yl]phenyl]-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol.

Molecular Properties

• Compound Name: 1,3-difluoro-1-[5-[4-[4-[3-fluoro-4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]piperazin-1-yl]phenyl]-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol
• PubChem CID: 130176769
• Molecular Formula: C27H25F6N7O2
• Molecular Weight: 593.53 g/mol
• Exact Mass: 593.20
• IUPAC Name: 1,3-difluoro-1-[5-[4-[4-[3-fluoro-4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]piperazin-1-yl]phenyl]-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol
• SMILES: OC(C(F)c1ccc(-c2ccc(N3CCN(c4ccc(C(O)C(F)(F)F)c(F)c4)CC3)cc2)cn1)C(F)n1cnnn1
• InChI: InChI=1S/C27H25F6N7O2/c28-21-13-19(6-7-20(21)25(42)27(31,32)33)39-11-9-38(10-12-39)18-4-1-16(2-5-18)17-3-8-22(34-14-17)23(29)24(41)26(30)40-15-35-36-37-40/h1-8,13-15,23-26,41-42H,9-12H2
• InChIKey: OIQZZFDUFCJQNK-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 103.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.53
LogP ≤ 5	4.34
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-[5-[4-[4-[3-fluoro-4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]piperazin-1-yl]phenyl]-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol?

The IUPAC name of 1,3-difluoro-1-[5-[4-[4-[3-fluoro-4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]piperazin-1-yl]phenyl]-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol (CID 130176769) is 1,3-difluoro-1-[5-[4-[4-[3-fluoro-4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]piperazin-1-yl]phenyl]-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol.

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

The canonical SMILES for 1,3-difluoro-1-[5-[4-[4-[3-fluoro-4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]piperazin-1-yl]phenyl]-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol is OC(C(F)c1ccc(-c2ccc(N3CCN(c4ccc(C(O)C(F)(F)F)c(F)c4)CC3)cc2)cn1)C(F)n1cnnn1.

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

The InChIKey is OIQZZFDUFCJQNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F6N7O2/c28-21-13-19(6-7-20(21)25(42)27(31,32)33)39-11-9-38(10-12-39)18-4-1-16(2-5-18)17-3-8-22(34-14-17)23(29)24(41)26(30)40-15-35-36-37-40/h1-8,13-15,23-26,41-42H,9-12H2.

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

1,3-difluoro-1-[5-[4-[4-[3-fluoro-4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]piperazin-1-yl]phenyl]-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol has a molecular weight of 593.53 g/mol, XLogP of 4.34, 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-[5-[4-[4-[3-fluoro-4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]piperazin-1-yl]phenyl]-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol is sourced from PubChem (CID 130176769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).