4-chloro-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-hydroxybenzamide

C21H23ClF3N3O2 — CID 135385738

IUPAC4-chloro-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-hydroxybenzamide
SMILESCCN1CCN(Cc2ccc(NC(=O)c3ccc(Cl)c(O)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C21H23ClF3N3O2/c1-2-27-7-9-28(10-8-27)13-15-3-5-16(12-17(15)21(23,24)25)26-20(30)14-4-6-18(22)19(29)11-14/h3-6,11-12,29H,2,7-10,13H2,1H3,(H,26,30)
InChIKeyZHQFOWQIAIFGSS-UHFFFAOYSA-N
MW441.88 g/mol
LogP4.45
Rot. Bonds5

About 4-chloro-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-hydroxybenzamide

4-chloro-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-hydroxybenzamide (PubChem CID 135385738) has the molecular formula C21H23ClF3N3O2 and a molecular weight of 441.88 g/mol. Its IUPAC name is 4-chloro-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-hydroxybenzamide.

Molecular Properties

Compound Name4-chloro-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-hydroxybenzamide
PubChem CID135385738
Molecular FormulaC21H23ClF3N3O2
Molecular Weight441.88 g/mol
Exact Mass441.14
IUPAC Name4-chloro-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-hydroxybenzamide
SMILESCCN1CCN(Cc2ccc(NC(=O)c3ccc(Cl)c(O)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C21H23ClF3N3O2/c1-2-27-7-9-28(10-8-27)13-15-3-5-16(12-17(15)21(23,24)25)26-20(30)14-4-6-18(22)19(29)11-14/h3-6,11-12,29H,2,7-10,13H2,1H3,(H,26,30)
InChIKeyZHQFOWQIAIFGSS-UHFFFAOYSA-N
XLogP4.45
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.88
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-nitrobenzamide
CID 59346396
N-(3-bromophenyl)-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
CID 144889014
N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]pyridazine-4-carboxamide
CID 16746041
N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]-1,2-oxazole-5-carboxamide
CID 16745811
N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]-2-oxoimidazolidine-1-carboxamide
CID 16745810
N-[3-(aminomethyl)-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
CID 141408826
4-(azepan-1-ylmethyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]benzamide
CID 43922202
N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-(7H-purin-6-yloxy)benzamide
CID 71254198
N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)benzamide;trihydrochloride
CID 91826514
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide
CID 43922194
ethane;N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-(3-methylphenyl)acetamide
CID 144745028
3-(6,7-dimethoxyquinazolin-4-yl)oxy-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide;dihydrochloride
CID 146018965

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-hydroxybenzamide?
The IUPAC name of 4-chloro-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-hydroxybenzamide (CID 135385738) is 4-chloro-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-hydroxybenzamide.
What is the SMILES notation for 4-chloro-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-hydroxybenzamide?
The canonical SMILES for 4-chloro-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-hydroxybenzamide is CCN1CCN(Cc2ccc(NC(=O)c3ccc(Cl)c(O)c3)cc2C(F)(F)F)CC1.
What is the InChIKey of 4-chloro-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-hydroxybenzamide?
The InChIKey is ZHQFOWQIAIFGSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClF3N3O2/c1-2-27-7-9-28(10-8-27)13-15-3-5-16(12-17(15)21(23,24)25)26-20(30)14-4-6-18(22)19(29)11-14/h3-6,11-12,29H,2,7-10,13H2,1H3,(H,26,30).
What are the key properties of 4-chloro-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-hydroxybenzamide?
4-chloro-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-hydroxybenzamide has a molecular weight of 441.88 g/mol, XLogP of 4.45, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-hydroxybenzamide is sourced from PubChem (CID 135385738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).