N'-[4-chloro-3-(trifluoromethyl)phenyl]-N-(3,3-dimethyl-2-oxobutyl)butanediamide

C17H20ClF3N2O3 — CID 95753500

IUPACN'-[4-chloro-3-(trifluoromethyl)phenyl]-N-(3,3-dimethyl-2-oxobutyl)butanediamide
SMILESCC(C)(C)C(=O)CNC(=O)CCC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C17H20ClF3N2O3/c1-16(2,3)13(24)9-22-14(25)6-7-15(26)23-10-4-5-12(18)11(8-10)17(19,20)21/h4-5,8H,6-7,9H2,1-3H3,(H,22,25)(H,23,26)
InChIKeySPRRGVLZNZKOLJ-UHFFFAOYSA-N
MW392.81 g/mol
LogP3.81
Rot. Bonds6

About N'-[4-chloro-3-(trifluoromethyl)phenyl]-N-(3,3-dimethyl-2-oxobutyl)butanediamide

N'-[4-chloro-3-(trifluoromethyl)phenyl]-N-(3,3-dimethyl-2-oxobutyl)butanediamide (PubChem CID 95753500) has the molecular formula C17H20ClF3N2O3 and a molecular weight of 392.81 g/mol. Its IUPAC name is N'-[4-chloro-3-(trifluoromethyl)phenyl]-N-(3,3-dimethyl-2-oxobutyl)butanediamide.

Molecular Properties

Compound NameN'-[4-chloro-3-(trifluoromethyl)phenyl]-N-(3,3-dimethyl-2-oxobutyl)butanediamide
PubChem CID95753500
Molecular FormulaC17H20ClF3N2O3
Molecular Weight392.81 g/mol
Exact Mass392.11
IUPAC NameN'-[4-chloro-3-(trifluoromethyl)phenyl]-N-(3,3-dimethyl-2-oxobutyl)butanediamide
SMILESCC(C)(C)C(=O)CNC(=O)CCC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C17H20ClF3N2O3/c1-16(2,3)13(24)9-22-14(25)6-7-15(26)23-10-4-5-12(18)11(8-10)17(19,20)21/h4-5,8H,6-7,9H2,1-3H3,(H,22,25)(H,23,26)
InChIKeySPRRGVLZNZKOLJ-UHFFFAOYSA-N
XLogP3.81
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.81
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 33165211
2-acetamido-N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]acetamide
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N-[4-chloro-3-(trifluoromethyl)phenyl]-3,3-dimethylbutanamide
CID 803107
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypentanamide
CID 79017846
2-chloro-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide;ethane
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N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(3,5-dimethylanilino)acetamide
CID 109007487
N-[4-chloro-3-(trifluoromethyl)phenyl]hex-4-ynamide
CID 2287537
N-[4-chloro-3-(trifluoromethyl)phenyl]-3-cyanopropanamide
CID 94285475
N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-4-methylbenzamide
CID 26776083
N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-(3,5-dimethylphenyl)propanediamide
CID 108953737
N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-4-pyridin-3-ylbutanamide
CID 110625480
2-(butan-2-ylamino)-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide
CID 60646948

Frequently Asked Questions

What is the IUPAC name of N'-[4-chloro-3-(trifluoromethyl)phenyl]-N-(3,3-dimethyl-2-oxobutyl)butanediamide?
The IUPAC name of N'-[4-chloro-3-(trifluoromethyl)phenyl]-N-(3,3-dimethyl-2-oxobutyl)butanediamide (CID 95753500) is N'-[4-chloro-3-(trifluoromethyl)phenyl]-N-(3,3-dimethyl-2-oxobutyl)butanediamide.
What is the SMILES notation for N'-[4-chloro-3-(trifluoromethyl)phenyl]-N-(3,3-dimethyl-2-oxobutyl)butanediamide?
The canonical SMILES for N'-[4-chloro-3-(trifluoromethyl)phenyl]-N-(3,3-dimethyl-2-oxobutyl)butanediamide is CC(C)(C)C(=O)CNC(=O)CCC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of N'-[4-chloro-3-(trifluoromethyl)phenyl]-N-(3,3-dimethyl-2-oxobutyl)butanediamide?
The InChIKey is SPRRGVLZNZKOLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClF3N2O3/c1-16(2,3)13(24)9-22-14(25)6-7-15(26)23-10-4-5-12(18)11(8-10)17(19,20)21/h4-5,8H,6-7,9H2,1-3H3,(H,22,25)(H,23,26).
What are the key properties of N'-[4-chloro-3-(trifluoromethyl)phenyl]-N-(3,3-dimethyl-2-oxobutyl)butanediamide?
N'-[4-chloro-3-(trifluoromethyl)phenyl]-N-(3,3-dimethyl-2-oxobutyl)butanediamide has a molecular weight of 392.81 g/mol, XLogP of 3.81, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-chloro-3-(trifluoromethyl)phenyl]-N-(3,3-dimethyl-2-oxobutyl)butanediamide is sourced from PubChem (CID 95753500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).