(4-fluorophenyl)-[1-[2-(4-propan-2-ylphenyl)-2-(1,2,4-triazol-1-yl)ethyl]piperidin-4-yl]methanone;trihydrochloride

C25H32Cl3FN4O — CID 23503581

IUPAC(4-fluorophenyl)-[1-[2-(4-propan-2-ylphenyl)-2-(1,2,4-triazol-1-yl)ethyl]piperidin-4-yl]methanone;trihydrochloride
SMILESCC(C)c1ccc(C(CN2CCC(C(=O)c3ccc(F)cc3)CC2)n2cncn2)cc1.Cl.Cl.Cl
InChIInChI=1S/C25H29FN4O.3ClH/c1-18(2)19-3-5-20(6-4-19)24(30-17-27-16-28-30)15-29-13-11-22(12-14-29)25(31)21-7-9-23(26)10-8-21;;;/h3-10,16-18,22,24H,11-15H2,1-2H3;3*1H
InChIKeyFTAGCPSLYRNVRW-UHFFFAOYSA-N
MW529.92 g/mol
LogP5.99
Rot. Bonds7

About (4-fluorophenyl)-[1-[2-(4-propan-2-ylphenyl)-2-(1,2,4-triazol-1-yl)ethyl]piperidin-4-yl]methanone;trihydrochloride

(4-fluorophenyl)-[1-[2-(4-propan-2-ylphenyl)-2-(1,2,4-triazol-1-yl)ethyl]piperidin-4-yl]methanone;trihydrochloride (PubChem CID 23503581) has the molecular formula C25H32Cl3FN4O and a molecular weight of 529.92 g/mol. Its IUPAC name is (4-fluorophenyl)-[1-[2-(4-propan-2-ylphenyl)-2-(1,2,4-triazol-1-yl)ethyl]piperidin-4-yl]methanone;trihydrochloride.

Molecular Properties

Compound Name(4-fluorophenyl)-[1-[2-(4-propan-2-ylphenyl)-2-(1,2,4-triazol-1-yl)ethyl]piperidin-4-yl]methanone;trihydrochloride
PubChem CID23503581
Molecular FormulaC25H32Cl3FN4O
Molecular Weight529.92 g/mol
Exact Mass528.16
IUPAC Name(4-fluorophenyl)-[1-[2-(4-propan-2-ylphenyl)-2-(1,2,4-triazol-1-yl)ethyl]piperidin-4-yl]methanone;trihydrochloride
SMILESCC(C)c1ccc(C(CN2CCC(C(=O)c3ccc(F)cc3)CC2)n2cncn2)cc1.Cl.Cl.Cl
InChIInChI=1S/C25H29FN4O.3ClH/c1-18(2)19-3-5-20(6-4-19)24(30-17-27-16-28-30)15-29-13-11-22(12-14-29)25(31)21-7-9-23(26)10-8-21;;;/h3-10,16-18,22,24H,11-15H2,1-2H3;3*1H
InChIKeyFTAGCPSLYRNVRW-UHFFFAOYSA-N
XLogP5.99
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.92
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)-[1-[2-(4-propan-2-ylphenyl)-2-(1,2,4-triazol-1-yl)ethyl]piperidin-4-yl]methanone;trihydrochloride?
The IUPAC name of (4-fluorophenyl)-[1-[2-(4-propan-2-ylphenyl)-2-(1,2,4-triazol-1-yl)ethyl]piperidin-4-yl]methanone;trihydrochloride (CID 23503581) is (4-fluorophenyl)-[1-[2-(4-propan-2-ylphenyl)-2-(1,2,4-triazol-1-yl)ethyl]piperidin-4-yl]methanone;trihydrochloride.
What is the SMILES notation for (4-fluorophenyl)-[1-[2-(4-propan-2-ylphenyl)-2-(1,2,4-triazol-1-yl)ethyl]piperidin-4-yl]methanone;trihydrochloride?
The canonical SMILES for (4-fluorophenyl)-[1-[2-(4-propan-2-ylphenyl)-2-(1,2,4-triazol-1-yl)ethyl]piperidin-4-yl]methanone;trihydrochloride is CC(C)c1ccc(C(CN2CCC(C(=O)c3ccc(F)cc3)CC2)n2cncn2)cc1.Cl.Cl.Cl.
What is the InChIKey of (4-fluorophenyl)-[1-[2-(4-propan-2-ylphenyl)-2-(1,2,4-triazol-1-yl)ethyl]piperidin-4-yl]methanone;trihydrochloride?
The InChIKey is FTAGCPSLYRNVRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN4O.3ClH/c1-18(2)19-3-5-20(6-4-19)24(30-17-27-16-28-30)15-29-13-11-22(12-14-29)25(31)21-7-9-23(26)10-8-21;;;/h3-10,16-18,22,24H,11-15H2,1-2H3;3*1H.
What are the key properties of (4-fluorophenyl)-[1-[2-(4-propan-2-ylphenyl)-2-(1,2,4-triazol-1-yl)ethyl]piperidin-4-yl]methanone;trihydrochloride?
(4-fluorophenyl)-[1-[2-(4-propan-2-ylphenyl)-2-(1,2,4-triazol-1-yl)ethyl]piperidin-4-yl]methanone;trihydrochloride has a molecular weight of 529.92 g/mol, XLogP of 5.99, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)-[1-[2-(4-propan-2-ylphenyl)-2-(1,2,4-triazol-1-yl)ethyl]piperidin-4-yl]methanone;trihydrochloride is sourced from PubChem (CID 23503581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).