3-[N-acetyl-4-chloro-2-(trifluoromethyl)anilino]-N-(oxolan-2-ylmethyl)propanamide

C17H20ClF3N2O3 — CID 113133699

IUPAC3-[N-acetyl-4-chloro-2-(trifluoromethyl)anilino]-N-(oxolan-2-ylmethyl)propanamide
SMILESCC(=O)N(CCC(=O)NCC1CCCO1)c1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C17H20ClF3N2O3/c1-11(24)23(7-6-16(25)22-10-13-3-2-8-26-13)15-5-4-12(18)9-14(15)17(19,20)21/h4-5,9,13H,2-3,6-8,10H2,1H3,(H,22,25)
InChIKeyJAFTUUMVMURWBN-UHFFFAOYSA-N
MW392.81 g/mol
LogP3.40
Rot. Bonds6

About 3-[N-acetyl-4-chloro-2-(trifluoromethyl)anilino]-N-(oxolan-2-ylmethyl)propanamide

3-[N-acetyl-4-chloro-2-(trifluoromethyl)anilino]-N-(oxolan-2-ylmethyl)propanamide (PubChem CID 113133699) has the molecular formula C17H20ClF3N2O3 and a molecular weight of 392.81 g/mol. Its IUPAC name is 3-[N-acetyl-4-chloro-2-(trifluoromethyl)anilino]-N-(oxolan-2-ylmethyl)propanamide.

Molecular Properties

Compound Name3-[N-acetyl-4-chloro-2-(trifluoromethyl)anilino]-N-(oxolan-2-ylmethyl)propanamide
PubChem CID113133699
Molecular FormulaC17H20ClF3N2O3
Molecular Weight392.81 g/mol
Exact Mass392.11
IUPAC Name3-[N-acetyl-4-chloro-2-(trifluoromethyl)anilino]-N-(oxolan-2-ylmethyl)propanamide
SMILESCC(=O)N(CCC(=O)NCC1CCCO1)c1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C17H20ClF3N2O3/c1-11(24)23(7-6-16(25)22-10-13-3-2-8-26-13)15-5-4-12(18)9-14(15)17(19,20)21/h4-5,9,13H,2-3,6-8,10H2,1H3,(H,22,25)
InChIKeyJAFTUUMVMURWBN-UHFFFAOYSA-N
XLogP3.40
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.81
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(N-acetyl-4-chloroanilino)-N-(oxolan-2-ylmethyl)propanamide
CID 113127358
2-(N-acetyl-4-chloroanilino)-N-(oxolan-2-ylmethyl)acetamide
CID 113171488
3-(N-acetyl-4-tert-butylanilino)-N-(oxolan-2-ylmethyl)propanamide
CID 113126514
N'-[4-chloro-2-(trifluoromethyl)phenyl]-N-(oxolan-2-ylmethyl)oxamide
CID 108507658
3-(N-acetyl-3-chloro-4-methoxyanilino)-N-(oxolan-2-ylmethyl)propanamide
CID 113128368
3-[4-chloro-3-(trifluoromethyl)anilino]-N-(oxolan-2-ylmethyl)propanamide
CID 109015962
3-(N-acetyl-3,4-dimethoxyanilino)-N-(oxolan-2-ylmethyl)propanamide
CID 113130194
N-(oxolan-2-ylmethyl)-3-(2,3,4-trifluoro-N-methylsulfonylanilino)propanamide
CID 113147062
2-[N-acetyl-4-chloro-2-(trifluoromethyl)anilino]-N-cycloheptylacetamide
CID 113179362
2-[N-acetyl-4-chloro-2-(trifluoromethyl)anilino]-N-cyclohexylacetamide
CID 113179338
2-(2,4-dichloro-N-methylsulfonylanilino)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 2235690
1-[4-chloro-2-(trifluoromethyl)phenyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 51389949

Frequently Asked Questions

What is the IUPAC name of 3-[N-acetyl-4-chloro-2-(trifluoromethyl)anilino]-N-(oxolan-2-ylmethyl)propanamide?
The IUPAC name of 3-[N-acetyl-4-chloro-2-(trifluoromethyl)anilino]-N-(oxolan-2-ylmethyl)propanamide (CID 113133699) is 3-[N-acetyl-4-chloro-2-(trifluoromethyl)anilino]-N-(oxolan-2-ylmethyl)propanamide.
What is the SMILES notation for 3-[N-acetyl-4-chloro-2-(trifluoromethyl)anilino]-N-(oxolan-2-ylmethyl)propanamide?
The canonical SMILES for 3-[N-acetyl-4-chloro-2-(trifluoromethyl)anilino]-N-(oxolan-2-ylmethyl)propanamide is CC(=O)N(CCC(=O)NCC1CCCO1)c1ccc(Cl)cc1C(F)(F)F.
What is the InChIKey of 3-[N-acetyl-4-chloro-2-(trifluoromethyl)anilino]-N-(oxolan-2-ylmethyl)propanamide?
The InChIKey is JAFTUUMVMURWBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClF3N2O3/c1-11(24)23(7-6-16(25)22-10-13-3-2-8-26-13)15-5-4-12(18)9-14(15)17(19,20)21/h4-5,9,13H,2-3,6-8,10H2,1H3,(H,22,25).
What are the key properties of 3-[N-acetyl-4-chloro-2-(trifluoromethyl)anilino]-N-(oxolan-2-ylmethyl)propanamide?
3-[N-acetyl-4-chloro-2-(trifluoromethyl)anilino]-N-(oxolan-2-ylmethyl)propanamide has a molecular weight of 392.81 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-acetyl-4-chloro-2-(trifluoromethyl)anilino]-N-(oxolan-2-ylmethyl)propanamide is sourced from PubChem (CID 113133699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).