methyl 4-[4-(3-methoxybenzoyl)piperazin-1-yl]-3-(trifluoromethyl)benzoate

C21H21F3N2O4 — CID 15429055

IUPACmethyl 4-[4-(3-methoxybenzoyl)piperazin-1-yl]-3-(trifluoromethyl)benzoate
SMILESCOC(=O)c1ccc(N2CCN(C(=O)c3cccc(OC)c3)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C21H21F3N2O4/c1-29-16-5-3-4-14(12-16)19(27)26-10-8-25(9-11-26)18-7-6-15(20(28)30-2)13-17(18)21(22,23)24/h3-7,12-13H,8-11H2,1-2H3
InChIKeyIHFASNBYZWCCHJ-UHFFFAOYSA-N
MW422.40 g/mol
LogP3.46
Rot. Bonds4

About methyl 4-[4-(3-methoxybenzoyl)piperazin-1-yl]-3-(trifluoromethyl)benzoate

methyl 4-[4-(3-methoxybenzoyl)piperazin-1-yl]-3-(trifluoromethyl)benzoate (PubChem CID 15429055) has the molecular formula C21H21F3N2O4 and a molecular weight of 422.40 g/mol. Its IUPAC name is methyl 4-[4-(3-methoxybenzoyl)piperazin-1-yl]-3-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namemethyl 4-[4-(3-methoxybenzoyl)piperazin-1-yl]-3-(trifluoromethyl)benzoate
PubChem CID15429055
Molecular FormulaC21H21F3N2O4
Molecular Weight422.40 g/mol
Exact Mass422.15
IUPAC Namemethyl 4-[4-(3-methoxybenzoyl)piperazin-1-yl]-3-(trifluoromethyl)benzoate
SMILESCOC(=O)c1ccc(N2CCN(C(=O)c3cccc(OC)c3)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C21H21F3N2O4/c1-29-16-5-3-4-14(12-16)19(27)26-10-8-25(9-11-26)18-7-6-15(20(28)30-2)13-17(18)21(22,23)24/h3-7,12-13H,8-11H2,1-2H3
InChIKeyIHFASNBYZWCCHJ-UHFFFAOYSA-N
XLogP3.46
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.40
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3-methoxyphenyl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 3434822
[4-(2,5-dimethylphenyl)piperazin-1-yl]-(3-methoxyphenyl)methanone
CID 113075435
2-fluoro-6-[4-(3-methoxybenzoyl)piperazin-1-yl]benzonitrile
CID 36724822
[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone
CID 110798483
[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-(3-methoxyphenyl)methanone
CID 110365049
ethyl 2-[4-(3-methoxybenzoyl)piperazin-1-yl]benzoate
CID 113080742
2-[4-(3-methoxybenzoyl)piperazin-1-yl]-5-nitrobenzonitrile
CID 36724756
azepan-1-yl-(3-methoxyphenyl)methanone
CID 669437
(3-methoxyphenyl)-[4-[4-(4-methylpiperidin-1-yl)phenyl]piperazin-1-yl]methanone
CID 113079051
[4-[4-(3-methoxybenzoyl)piperazin-1-yl]-3-nitrophenyl]-phenylmethanone
CID 36724783
methyl 3-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]benzoate
CID 113078463
4-[4-ethoxycarbonyl-2-(trifluoromethyl)phenyl]piperazine-1-carboxylic acid
CID 151465294

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(3-methoxybenzoyl)piperazin-1-yl]-3-(trifluoromethyl)benzoate?
The IUPAC name of methyl 4-[4-(3-methoxybenzoyl)piperazin-1-yl]-3-(trifluoromethyl)benzoate (CID 15429055) is methyl 4-[4-(3-methoxybenzoyl)piperazin-1-yl]-3-(trifluoromethyl)benzoate.
What is the SMILES notation for methyl 4-[4-(3-methoxybenzoyl)piperazin-1-yl]-3-(trifluoromethyl)benzoate?
The canonical SMILES for methyl 4-[4-(3-methoxybenzoyl)piperazin-1-yl]-3-(trifluoromethyl)benzoate is COC(=O)c1ccc(N2CCN(C(=O)c3cccc(OC)c3)CC2)c(C(F)(F)F)c1.
What is the InChIKey of methyl 4-[4-(3-methoxybenzoyl)piperazin-1-yl]-3-(trifluoromethyl)benzoate?
The InChIKey is IHFASNBYZWCCHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2O4/c1-29-16-5-3-4-14(12-16)19(27)26-10-8-25(9-11-26)18-7-6-15(20(28)30-2)13-17(18)21(22,23)24/h3-7,12-13H,8-11H2,1-2H3.
What are the key properties of methyl 4-[4-(3-methoxybenzoyl)piperazin-1-yl]-3-(trifluoromethyl)benzoate?
methyl 4-[4-(3-methoxybenzoyl)piperazin-1-yl]-3-(trifluoromethyl)benzoate has a molecular weight of 422.40 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(3-methoxybenzoyl)piperazin-1-yl]-3-(trifluoromethyl)benzoate is sourced from PubChem (CID 15429055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).