4-acetyl-N-[3-chloro-5-(trifluoromethyl)phenyl]-2-methylpiperazine-1-carboxamide

C15H17ClF3N3O2 — CID 136532879

IUPAC4-acetyl-N-[3-chloro-5-(trifluoromethyl)phenyl]-2-methylpiperazine-1-carboxamide
SMILESCC(=O)N1CCN(C(=O)Nc2cc(Cl)cc(C(F)(F)F)c2)C(C)C1
InChIInChI=1S/C15H17ClF3N3O2/c1-9-8-21(10(2)23)3-4-22(9)14(24)20-13-6-11(15(17,18)19)5-12(16)7-13/h5-7,9H,3-4,8H2,1-2H3,(H,20,24)
InChIKeyKHOWPFPWADUNGT-UHFFFAOYSA-N
MW363.77 g/mol
LogP3.44
Rot. Bonds1

About 4-acetyl-N-[3-chloro-5-(trifluoromethyl)phenyl]-2-methylpiperazine-1-carboxamide

4-acetyl-N-[3-chloro-5-(trifluoromethyl)phenyl]-2-methylpiperazine-1-carboxamide (PubChem CID 136532879) has the molecular formula C15H17ClF3N3O2 and a molecular weight of 363.77 g/mol. Its IUPAC name is 4-acetyl-N-[3-chloro-5-(trifluoromethyl)phenyl]-2-methylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-acetyl-N-[3-chloro-5-(trifluoromethyl)phenyl]-2-methylpiperazine-1-carboxamide
PubChem CID136532879
Molecular FormulaC15H17ClF3N3O2
Molecular Weight363.77 g/mol
Exact Mass363.10
IUPAC Name4-acetyl-N-[3-chloro-5-(trifluoromethyl)phenyl]-2-methylpiperazine-1-carboxamide
SMILESCC(=O)N1CCN(C(=O)Nc2cc(Cl)cc(C(F)(F)F)c2)C(C)C1
InChIInChI=1S/C15H17ClF3N3O2/c1-9-8-21(10(2)23)3-4-22(9)14(24)20-13-6-11(15(17,18)19)5-12(16)7-13/h5-7,9H,3-4,8H2,1-2H3,(H,20,24)
InChIKeyKHOWPFPWADUNGT-UHFFFAOYSA-N
XLogP3.44
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.77
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-acetyl-2-methyl-N-[3-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
CID 71846830
1-N,4-N-bis(4-chlorophenyl)-2-methylpiperazine-1,4-dicarboxamide
CID 4052686
4-acetyl-N-[3-[acetyl(methyl)amino]phenyl]-2-methylpiperazine-1-carboxamide
CID 71846805
1-acetyl-N-[3,5-bis(trifluoromethyl)phenyl]azetidine-3-carboxamide
CID 90511911
N-[3,5-bis(trifluoromethyl)phenyl]-4-(4-methoxyphenyl)-3-methylpiperazine-1-carboxamide
CID 3830556
N-(3,5-dichlorophenyl)-2,4-dimethylpyrrolidine-1-carboxamide
CID 59715448
1-[3-chloro-5-(trifluoromethyl)phenyl]-3-ethylurea
CID 116699308
1-[3-chloro-5-(trifluoromethyl)phenyl]-3-cyclobutylurea
CID 116699316
1-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122073677
methyl 2-[3-chloro-5-(trifluoromethyl)anilino]-2-oxoacetate
CID 116700746
N-[3-chloro-5-(trifluoromethyl)phenyl]-3-methyl-2-sulfanylbutanamide
CID 107036182
(3S)-N-[3,5-bis(trifluoromethyl)phenyl]-3-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxamide
CID 97244489

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-[3-chloro-5-(trifluoromethyl)phenyl]-2-methylpiperazine-1-carboxamide?
The IUPAC name of 4-acetyl-N-[3-chloro-5-(trifluoromethyl)phenyl]-2-methylpiperazine-1-carboxamide (CID 136532879) is 4-acetyl-N-[3-chloro-5-(trifluoromethyl)phenyl]-2-methylpiperazine-1-carboxamide.
What is the SMILES notation for 4-acetyl-N-[3-chloro-5-(trifluoromethyl)phenyl]-2-methylpiperazine-1-carboxamide?
The canonical SMILES for 4-acetyl-N-[3-chloro-5-(trifluoromethyl)phenyl]-2-methylpiperazine-1-carboxamide is CC(=O)N1CCN(C(=O)Nc2cc(Cl)cc(C(F)(F)F)c2)C(C)C1.
What is the InChIKey of 4-acetyl-N-[3-chloro-5-(trifluoromethyl)phenyl]-2-methylpiperazine-1-carboxamide?
The InChIKey is KHOWPFPWADUNGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClF3N3O2/c1-9-8-21(10(2)23)3-4-22(9)14(24)20-13-6-11(15(17,18)19)5-12(16)7-13/h5-7,9H,3-4,8H2,1-2H3,(H,20,24).
What are the key properties of 4-acetyl-N-[3-chloro-5-(trifluoromethyl)phenyl]-2-methylpiperazine-1-carboxamide?
4-acetyl-N-[3-chloro-5-(trifluoromethyl)phenyl]-2-methylpiperazine-1-carboxamide has a molecular weight of 363.77 g/mol, XLogP of 3.44, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-[3-chloro-5-(trifluoromethyl)phenyl]-2-methylpiperazine-1-carboxamide is sourced from PubChem (CID 136532879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).