[4-[3-chloro-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-(3-fluoro-4-methylphenyl)methanone

C20H17ClF4N2O2 — CID 166225701

IUPAC[4-[3-chloro-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-(3-fluoro-4-methylphenyl)methanone
SMILESCc1ccc(C(=O)N2CCN(C(=O)c3cc(Cl)cc(C(F)(F)F)c3)CC2)cc1F
InChIInChI=1S/C20H17ClF4N2O2/c1-12-2-3-13(10-17(12)22)18(28)26-4-6-27(7-5-26)19(29)14-8-15(20(23,24)25)11-16(21)9-14/h2-3,8-11H,4-7H2,1H3
InChIKeyLSIXEJZOBSNXRI-UHFFFAOYSA-N
MW428.81 g/mol
LogP4.40
Rot. Bonds2

About [4-[3-chloro-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-(3-fluoro-4-methylphenyl)methanone

[4-[3-chloro-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-(3-fluoro-4-methylphenyl)methanone (PubChem CID 166225701) has the molecular formula C20H17ClF4N2O2 and a molecular weight of 428.81 g/mol. Its IUPAC name is [4-[3-chloro-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-(3-fluoro-4-methylphenyl)methanone.

Molecular Properties

Compound Name[4-[3-chloro-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-(3-fluoro-4-methylphenyl)methanone
PubChem CID166225701
Molecular FormulaC20H17ClF4N2O2
Molecular Weight428.81 g/mol
Exact Mass428.09
IUPAC Name[4-[3-chloro-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-(3-fluoro-4-methylphenyl)methanone
SMILESCc1ccc(C(=O)N2CCN(C(=O)c3cc(Cl)cc(C(F)(F)F)c3)CC2)cc1F
InChIInChI=1S/C20H17ClF4N2O2/c1-12-2-3-13(10-17(12)22)18(28)26-4-6-27(7-5-26)19(29)14-8-15(20(23,24)25)11-16(21)9-14/h2-3,8-11H,4-7H2,1H3
InChIKeyLSIXEJZOBSNXRI-UHFFFAOYSA-N
XLogP4.40
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.81
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-(4-chlorophenyl)-4-(3-fluoro-4-methylbenzoyl)piperazine-1-carboxamide
CID 47049586
[4-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]piperazin-1-yl]-(3-fluoro-4-methylphenyl)methanone
CID 55879028
ethene;1-(3-fluoro-4-methylbenzoyl)piperidin-4-one
CID 67568721
(3-fluoro-4-methylphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
CID 22108115
(3-bromophenyl)-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]methanone
CID 55878769
2-amino-1-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-2-phenylpropan-1-one;hydrochloride
CID 120588144
(3-fluoro-4-methylphenyl)-[4-[6-(2,2,2-trifluoroethoxy)pyridine-3-carbonyl]piperazin-1-yl]methanone
CID 55879030
[4-(3,5-dichlorobenzoyl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 46413225
[4-(3,5-dichlorobenzoyl)piperazin-1-yl]-(4-methylphenyl)methanone
CID 110495911
[4-(2-bromoethyl)piperazin-1-yl]-(3-fluoro-4-methylphenyl)methanone
CID 80660633
[4-(aminomethyl)phenyl]-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]methanone;hydrochloride
CID 119282079
(3-fluoro-4-methylphenyl)-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 31113066

Frequently Asked Questions

What is the IUPAC name of [4-[3-chloro-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-(3-fluoro-4-methylphenyl)methanone?
The IUPAC name of [4-[3-chloro-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-(3-fluoro-4-methylphenyl)methanone (CID 166225701) is [4-[3-chloro-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-(3-fluoro-4-methylphenyl)methanone.
What is the SMILES notation for [4-[3-chloro-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-(3-fluoro-4-methylphenyl)methanone?
The canonical SMILES for [4-[3-chloro-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-(3-fluoro-4-methylphenyl)methanone is Cc1ccc(C(=O)N2CCN(C(=O)c3cc(Cl)cc(C(F)(F)F)c3)CC2)cc1F.
What is the InChIKey of [4-[3-chloro-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-(3-fluoro-4-methylphenyl)methanone?
The InChIKey is LSIXEJZOBSNXRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF4N2O2/c1-12-2-3-13(10-17(12)22)18(28)26-4-6-27(7-5-26)19(29)14-8-15(20(23,24)25)11-16(21)9-14/h2-3,8-11H,4-7H2,1H3.
What are the key properties of [4-[3-chloro-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-(3-fluoro-4-methylphenyl)methanone?
[4-[3-chloro-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-(3-fluoro-4-methylphenyl)methanone has a molecular weight of 428.81 g/mol, XLogP of 4.40, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-chloro-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-(3-fluoro-4-methylphenyl)methanone is sourced from PubChem (CID 166225701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).