(3,4-dichlorophenyl)-[1-[1-(4-fluorophenyl)-5-methyltriazole-4-carbonyl]piperidin-4-yl]methanone

C22H19Cl2FN4O2 — CID 55956777

IUPAC(3,4-dichlorophenyl)-[1-[1-(4-fluorophenyl)-5-methyltriazole-4-carbonyl]piperidin-4-yl]methanone
SMILESCc1c(C(=O)N2CCC(C(=O)c3ccc(Cl)c(Cl)c3)CC2)nnn1-c1ccc(F)cc1
InChIInChI=1S/C22H19Cl2FN4O2/c1-13-20(26-27-29(13)17-5-3-16(25)4-6-17)22(31)28-10-8-14(9-11-28)21(30)15-2-7-18(23)19(24)12-15/h2-7,12,14H,8-11H2,1H3
InChIKeyJRTIVSZQFIIKRW-UHFFFAOYSA-N
MW461.32 g/mol
LogP4.76
Rot. Bonds4

About (3,4-dichlorophenyl)-[1-[1-(4-fluorophenyl)-5-methyltriazole-4-carbonyl]piperidin-4-yl]methanone

(3,4-dichlorophenyl)-[1-[1-(4-fluorophenyl)-5-methyltriazole-4-carbonyl]piperidin-4-yl]methanone (PubChem CID 55956777) has the molecular formula C22H19Cl2FN4O2 and a molecular weight of 461.32 g/mol. Its IUPAC name is (3,4-dichlorophenyl)-[1-[1-(4-fluorophenyl)-5-methyltriazole-4-carbonyl]piperidin-4-yl]methanone.

Molecular Properties

Compound Name(3,4-dichlorophenyl)-[1-[1-(4-fluorophenyl)-5-methyltriazole-4-carbonyl]piperidin-4-yl]methanone
PubChem CID55956777
Molecular FormulaC22H19Cl2FN4O2
Molecular Weight461.32 g/mol
Exact Mass460.09
IUPAC Name(3,4-dichlorophenyl)-[1-[1-(4-fluorophenyl)-5-methyltriazole-4-carbonyl]piperidin-4-yl]methanone
SMILESCc1c(C(=O)N2CCC(C(=O)c3ccc(Cl)c(Cl)c3)CC2)nnn1-c1ccc(F)cc1
InChIInChI=1S/C22H19Cl2FN4O2/c1-13-20(26-27-29(13)17-5-3-16(25)4-6-17)22(31)28-10-8-14(9-11-28)21(30)15-2-7-18(23)19(24)12-15/h2-7,12,14H,8-11H2,1H3
InChIKeyJRTIVSZQFIIKRW-UHFFFAOYSA-N
XLogP4.76
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.32
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3,4-dichlorophenyl)-[1-[1-(4-fluorophenyl)-5-methyltriazole-4-carbonyl]piperidin-4-yl]methanone?
The IUPAC name of (3,4-dichlorophenyl)-[1-[1-(4-fluorophenyl)-5-methyltriazole-4-carbonyl]piperidin-4-yl]methanone (CID 55956777) is (3,4-dichlorophenyl)-[1-[1-(4-fluorophenyl)-5-methyltriazole-4-carbonyl]piperidin-4-yl]methanone.
What is the SMILES notation for (3,4-dichlorophenyl)-[1-[1-(4-fluorophenyl)-5-methyltriazole-4-carbonyl]piperidin-4-yl]methanone?
The canonical SMILES for (3,4-dichlorophenyl)-[1-[1-(4-fluorophenyl)-5-methyltriazole-4-carbonyl]piperidin-4-yl]methanone is Cc1c(C(=O)N2CCC(C(=O)c3ccc(Cl)c(Cl)c3)CC2)nnn1-c1ccc(F)cc1.
What is the InChIKey of (3,4-dichlorophenyl)-[1-[1-(4-fluorophenyl)-5-methyltriazole-4-carbonyl]piperidin-4-yl]methanone?
The InChIKey is JRTIVSZQFIIKRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl2FN4O2/c1-13-20(26-27-29(13)17-5-3-16(25)4-6-17)22(31)28-10-8-14(9-11-28)21(30)15-2-7-18(23)19(24)12-15/h2-7,12,14H,8-11H2,1H3.
What are the key properties of (3,4-dichlorophenyl)-[1-[1-(4-fluorophenyl)-5-methyltriazole-4-carbonyl]piperidin-4-yl]methanone?
(3,4-dichlorophenyl)-[1-[1-(4-fluorophenyl)-5-methyltriazole-4-carbonyl]piperidin-4-yl]methanone has a molecular weight of 461.32 g/mol, XLogP of 4.76, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dichlorophenyl)-[1-[1-(4-fluorophenyl)-5-methyltriazole-4-carbonyl]piperidin-4-yl]methanone is sourced from PubChem (CID 55956777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).