2-(4-benzyl-3-methylpiperazin-1-yl)-6-(trifluoromethyl)pyridine-3-carboxylic acid

C19H20F3N3O2 — CID 138045116

IUPAC2-(4-benzyl-3-methylpiperazin-1-yl)-6-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESCC1CN(c2nc(C(F)(F)F)ccc2C(=O)O)CCN1Cc1ccccc1
InChIInChI=1S/C19H20F3N3O2/c1-13-11-25(10-9-24(13)12-14-5-3-2-4-6-14)17-15(18(26)27)7-8-16(23-17)19(20,21)22/h2-8,13H,9-12H2,1H3,(H,26,27)
InChIKeyRTJZHPFPPOVMRE-UHFFFAOYSA-N
MW379.38 g/mol
LogP3.51
Rot. Bonds4

About 2-(4-benzyl-3-methylpiperazin-1-yl)-6-(trifluoromethyl)pyridine-3-carboxylic acid

2-(4-benzyl-3-methylpiperazin-1-yl)-6-(trifluoromethyl)pyridine-3-carboxylic acid (PubChem CID 138045116) has the molecular formula C19H20F3N3O2 and a molecular weight of 379.38 g/mol. Its IUPAC name is 2-(4-benzyl-3-methylpiperazin-1-yl)-6-(trifluoromethyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-(4-benzyl-3-methylpiperazin-1-yl)-6-(trifluoromethyl)pyridine-3-carboxylic acid
PubChem CID138045116
Molecular FormulaC19H20F3N3O2
Molecular Weight379.38 g/mol
Exact Mass379.15
IUPAC Name2-(4-benzyl-3-methylpiperazin-1-yl)-6-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESCC1CN(c2nc(C(F)(F)F)ccc2C(=O)O)CCN1Cc1ccccc1
InChIInChI=1S/C19H20F3N3O2/c1-13-11-25(10-9-24(13)12-14-5-3-2-4-6-14)17-15(18(26)27)7-8-16(23-17)19(20,21)22/h2-8,13H,9-12H2,1H3,(H,26,27)
InChIKeyRTJZHPFPPOVMRE-UHFFFAOYSA-N
XLogP3.51
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.38
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4-benzyl-3-methylpiperazin-1-yl)-phenylmethanone
CID 10803751
4-benzyl-N-tert-butyl-3-methylpiperazine-1-carboxamide
CID 70933120
2-(2,6-dimethylmorpholin-4-yl)-6-(trifluoromethyl)pyridine-3-carboxamide
CID 79874724
3-[[4-(4-chloro-3-fluorophenyl)-2-methylpiperazin-1-yl]methyl]benzoic acid
CID 122034703
1-benzyl-3-methylazetidine-2-carboxylic acid
CID 130020571
1-benzyl-2,4-dimethylpiperazine;ethane
CID 145145723
2-(2-ethylimidazol-1-yl)-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 79877706
2-(3-amino-4-methylpyrrolidin-1-yl)-6-(trifluoromethyl)pyridine-3-carboxamide
CID 103577515
2-(4-benzyl-5-methyl-1,4-diazepan-1-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole
CID 133491984
2-(benzylamino)-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 79876068
2-benzylsulfanyl-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 67912405
methyl 3-amino-4-[(3R)-4-benzyl-3-methylpiperazin-1-yl]benzoate
CID 66598906

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzyl-3-methylpiperazin-1-yl)-6-(trifluoromethyl)pyridine-3-carboxylic acid?
The IUPAC name of 2-(4-benzyl-3-methylpiperazin-1-yl)-6-(trifluoromethyl)pyridine-3-carboxylic acid (CID 138045116) is 2-(4-benzyl-3-methylpiperazin-1-yl)-6-(trifluoromethyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 2-(4-benzyl-3-methylpiperazin-1-yl)-6-(trifluoromethyl)pyridine-3-carboxylic acid?
The canonical SMILES for 2-(4-benzyl-3-methylpiperazin-1-yl)-6-(trifluoromethyl)pyridine-3-carboxylic acid is CC1CN(c2nc(C(F)(F)F)ccc2C(=O)O)CCN1Cc1ccccc1.
What is the InChIKey of 2-(4-benzyl-3-methylpiperazin-1-yl)-6-(trifluoromethyl)pyridine-3-carboxylic acid?
The InChIKey is RTJZHPFPPOVMRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N3O2/c1-13-11-25(10-9-24(13)12-14-5-3-2-4-6-14)17-15(18(26)27)7-8-16(23-17)19(20,21)22/h2-8,13H,9-12H2,1H3,(H,26,27).
What are the key properties of 2-(4-benzyl-3-methylpiperazin-1-yl)-6-(trifluoromethyl)pyridine-3-carboxylic acid?
2-(4-benzyl-3-methylpiperazin-1-yl)-6-(trifluoromethyl)pyridine-3-carboxylic acid has a molecular weight of 379.38 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzyl-3-methylpiperazin-1-yl)-6-(trifluoromethyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 138045116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).