(3,5-dimethoxyphenyl)-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]methanone

C21H21F3N4O3 — CID 1469599

IUPAC(3,5-dimethoxyphenyl)-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]methanone
SMILESCOc1cc(OC)cc(C(=O)N2CCC(n3nnc4cc(C(F)(F)F)ccc43)CC2)c1
InChIInChI=1S/C21H21F3N4O3/c1-30-16-9-13(10-17(12-16)31-2)20(29)27-7-5-15(6-8-27)28-19-4-3-14(21(22,23)24)11-18(19)25-26-28/h3-4,9-12,15H,5-8H2,1-2H3
InChIKeyZGHIROIQTKNISP-UHFFFAOYSA-N
MW434.42 g/mol
LogP3.94
Rot. Bonds4

About (3,5-dimethoxyphenyl)-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]methanone

(3,5-dimethoxyphenyl)-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]methanone (PubChem CID 1469599) has the molecular formula C21H21F3N4O3 and a molecular weight of 434.42 g/mol. Its IUPAC name is (3,5-dimethoxyphenyl)-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3,5-dimethoxyphenyl)-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]methanone
PubChem CID1469599
Molecular FormulaC21H21F3N4O3
Molecular Weight434.42 g/mol
Exact Mass434.16
IUPAC Name(3,5-dimethoxyphenyl)-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]methanone
SMILESCOc1cc(OC)cc(C(=O)N2CCC(n3nnc4cc(C(F)(F)F)ccc43)CC2)c1
InChIInChI=1S/C21H21F3N4O3/c1-30-16-9-13(10-17(12-16)31-2)20(29)27-7-5-15(6-8-27)28-19-4-3-14(21(22,23)24)11-18(19)25-26-28/h3-4,9-12,15H,5-8H2,1-2H3
InChIKeyZGHIROIQTKNISP-UHFFFAOYSA-N
XLogP3.94
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.42
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3,5-dimethoxyphenyl)-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1H-benzotriazol-1-yl(3,5-dimethoxyphenyl)methanone
CID 743712
4-Methoxy-benzoic acid N'-{2-[4-(5-trifluoromethyl-benzotriazol-1-yl)-piperidin-1-yl]-acetyl}-hydrazide
CID 3229066
N-(4-methoxyphenyl)-N,1-dimethylbenzotriazole-5-carboxamide
CID 1088599
6-(2,6-dimethoxyphenyl)-1-((1-methyl-1H-benzo[d][1,2,3]triazol-5-yl)methyl)piperidin-2-one
CID 86695653
(4-Fluoropiperidin-1-yl)-[1-(4-methoxyphenyl)benzotriazol-5-yl]methanone
CID 163260913
(2-Ethoxy-phenyl)-[4-(5-methyl-benzotriazol-1-yl)-piperidin-1-yl]-methanone
CID 648039
(2-Ethoxy-phenyl)-[4-(5-trifluoromethyl-benzotriazol-1-yl)-piperidin-1-yl]-methanone
CID 1469601
(3,4-Dimethoxyphenyl)-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-yl]methanone
CID 1469822
N-(3,5-dimethoxyphenyl)-1-ethylbenzotriazole-5-carboxamide
CID 8892033
[1-(4-Methoxyphenyl)benzotriazol-5-yl]-piperidin-1-ylmethanone
CID 164780318
5-Fluoro-1-[1-(3,4,5-trimethoxybenzoyl)piperidin-4-YL]-1,2,3-benzotriazole
CID 6491494
1-cyclopentyl-N-(3-methoxybenzyl)-1H-1,2,3-benzotriazole-5-carboxamide
CID 16024636

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethoxyphenyl)-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]methanone?
The IUPAC name of (3,5-dimethoxyphenyl)-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]methanone (CID 1469599) is (3,5-dimethoxyphenyl)-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (3,5-dimethoxyphenyl)-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]methanone?
The canonical SMILES for (3,5-dimethoxyphenyl)-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]methanone is COc1cc(OC)cc(C(=O)N2CCC(n3nnc4cc(C(F)(F)F)ccc43)CC2)c1.
What is the InChIKey of (3,5-dimethoxyphenyl)-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]methanone?
The InChIKey is ZGHIROIQTKNISP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O3/c1-30-16-9-13(10-17(12-16)31-2)20(29)27-7-5-15(6-8-27)28-19-4-3-14(21(22,23)24)11-18(19)25-26-28/h3-4,9-12,15H,5-8H2,1-2H3.
What are the key properties of (3,5-dimethoxyphenyl)-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]methanone?
(3,5-dimethoxyphenyl)-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]methanone has a molecular weight of 434.42 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethoxyphenyl)-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 1469599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).