2-chloro-N-ethyl-4-(trifluoromethyl)benzamide;ethane;1-ethylsulfonyl-4-methyl-4-(2-methylpropyl)piperidine

C24H40ClF3N2O3S — CID 143452840

IUPAC2-chloro-N-ethyl-4-(trifluoromethyl)benzamide;ethane;1-ethylsulfonyl-4-methyl-4-(2-methylpropyl)piperidine
SMILESCC.CCNC(=O)c1ccc(C(F)(F)F)cc1Cl.CCS(=O)(=O)N1CCC(C)(CC(C)C)CC1
InChIInChI=1S/C12H25NO2S.C10H9ClF3NO.C2H6/c1-5-16(14,15)13-8-6-12(4,7-9-13)10-11(2)3;1-2-15-9(16)7-4-3-6(5-8(7)11)10(12,13)14;1-2/h11H,5-10H2,1-4H3;3-5H,2H2,1H3,(H,15,16);1-2H3
InChIKeyWGSZLZOLNZDOCJ-UHFFFAOYSA-N
MW529.11 g/mol
LogP6.62
Rot. Bonds6

About 2-chloro-N-ethyl-4-(trifluoromethyl)benzamide;ethane;1-ethylsulfonyl-4-methyl-4-(2-methylpropyl)piperidine

2-chloro-N-ethyl-4-(trifluoromethyl)benzamide;ethane;1-ethylsulfonyl-4-methyl-4-(2-methylpropyl)piperidine (PubChem CID 143452840) has the molecular formula C24H40ClF3N2O3S and a molecular weight of 529.11 g/mol. Its IUPAC name is 2-chloro-N-ethyl-4-(trifluoromethyl)benzamide;ethane;1-ethylsulfonyl-4-methyl-4-(2-methylpropyl)piperidine.

Molecular Properties

Compound Name2-chloro-N-ethyl-4-(trifluoromethyl)benzamide;ethane;1-ethylsulfonyl-4-methyl-4-(2-methylpropyl)piperidine
PubChem CID143452840
Molecular FormulaC24H40ClF3N2O3S
Molecular Weight529.11 g/mol
Exact Mass528.24
IUPAC Name2-chloro-N-ethyl-4-(trifluoromethyl)benzamide;ethane;1-ethylsulfonyl-4-methyl-4-(2-methylpropyl)piperidine
SMILESCC.CCNC(=O)c1ccc(C(F)(F)F)cc1Cl.CCS(=O)(=O)N1CCC(C)(CC(C)C)CC1
InChIInChI=1S/C12H25NO2S.C10H9ClF3NO.C2H6/c1-5-16(14,15)13-8-6-12(4,7-9-13)10-11(2)3;1-2-15-9(16)7-4-3-6(5-8(7)11)10(12,13)14;1-2/h11H,5-10H2,1-4H3;3-5H,2H2,1H3,(H,15,16);1-2H3
InChIKeyWGSZLZOLNZDOCJ-UHFFFAOYSA-N
XLogP6.62
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.11
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-ethyl-4-(trifluoromethyl)benzamide;ethane;1-ethylsulfonyl-4-methyl-4-(2-methylpropyl)piperidine?
The IUPAC name of 2-chloro-N-ethyl-4-(trifluoromethyl)benzamide;ethane;1-ethylsulfonyl-4-methyl-4-(2-methylpropyl)piperidine (CID 143452840) is 2-chloro-N-ethyl-4-(trifluoromethyl)benzamide;ethane;1-ethylsulfonyl-4-methyl-4-(2-methylpropyl)piperidine.
What is the SMILES notation for 2-chloro-N-ethyl-4-(trifluoromethyl)benzamide;ethane;1-ethylsulfonyl-4-methyl-4-(2-methylpropyl)piperidine?
The canonical SMILES for 2-chloro-N-ethyl-4-(trifluoromethyl)benzamide;ethane;1-ethylsulfonyl-4-methyl-4-(2-methylpropyl)piperidine is CC.CCNC(=O)c1ccc(C(F)(F)F)cc1Cl.CCS(=O)(=O)N1CCC(C)(CC(C)C)CC1.
What is the InChIKey of 2-chloro-N-ethyl-4-(trifluoromethyl)benzamide;ethane;1-ethylsulfonyl-4-methyl-4-(2-methylpropyl)piperidine?
The InChIKey is WGSZLZOLNZDOCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO2S.C10H9ClF3NO.C2H6/c1-5-16(14,15)13-8-6-12(4,7-9-13)10-11(2)3;1-2-15-9(16)7-4-3-6(5-8(7)11)10(12,13)14;1-2/h11H,5-10H2,1-4H3;3-5H,2H2,1H3,(H,15,16);1-2H3.
What are the key properties of 2-chloro-N-ethyl-4-(trifluoromethyl)benzamide;ethane;1-ethylsulfonyl-4-methyl-4-(2-methylpropyl)piperidine?
2-chloro-N-ethyl-4-(trifluoromethyl)benzamide;ethane;1-ethylsulfonyl-4-methyl-4-(2-methylpropyl)piperidine has a molecular weight of 529.11 g/mol, XLogP of 6.62, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-ethyl-4-(trifluoromethyl)benzamide;ethane;1-ethylsulfonyl-4-methyl-4-(2-methylpropyl)piperidine is sourced from PubChem (CID 143452840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).