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

C17H20ClF3N2O3 — CID 113117423

IUPAC3-[acetyl(oxolan-2-ylmethyl)amino]-N-[4-chloro-3-(trifluoromethyl)phenyl]propanamide
SMILESCC(=O)N(CCC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)CC1CCCO1
InChIInChI=1S/C17H20ClF3N2O3/c1-11(24)23(10-13-3-2-8-26-13)7-6-16(25)22-12-4-5-15(18)14(9-12)17(19,20)21/h4-5,9,13H,2-3,6-8,10H2,1H3,(H,22,25)
InChIKeyADBFPMBCZDVWHH-UHFFFAOYSA-N
MW392.81 g/mol
LogP3.71
Rot. Bonds6

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

3-[acetyl(oxolan-2-ylmethyl)amino]-N-[4-chloro-3-(trifluoromethyl)phenyl]propanamide (PubChem CID 113117423) has the molecular formula C17H20ClF3N2O3 and a molecular weight of 392.81 g/mol. Its IUPAC name is 3-[acetyl(oxolan-2-ylmethyl)amino]-N-[4-chloro-3-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name3-[acetyl(oxolan-2-ylmethyl)amino]-N-[4-chloro-3-(trifluoromethyl)phenyl]propanamide
PubChem CID113117423
Molecular FormulaC17H20ClF3N2O3
Molecular Weight392.81 g/mol
Exact Mass392.11
IUPAC Name3-[acetyl(oxolan-2-ylmethyl)amino]-N-[4-chloro-3-(trifluoromethyl)phenyl]propanamide
SMILESCC(=O)N(CCC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)CC1CCCO1
InChIInChI=1S/C17H20ClF3N2O3/c1-11(24)23(10-13-3-2-8-26-13)7-6-16(25)22-12-4-5-15(18)14(9-12)17(19,20)21/h4-5,9,13H,2-3,6-8,10H2,1H3,(H,22,25)
InChIKeyADBFPMBCZDVWHH-UHFFFAOYSA-N
XLogP3.71
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 ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[acetyl(propyl)amino]-N-[4-chloro-3-(trifluoromethyl)phenyl]propanamide
CID 113115089
3-[4-chloro-3-(trifluoromethyl)phenyl]-1-(2-cyanoethyl)-1-(oxolan-2-ylmethyl)urea
CID 4991341
3-[acetyl(oxolan-2-ylmethyl)amino]-N-[4-(dimethylamino)phenyl]propanamide
CID 113117399
N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[cyclopropyl(methylsulfonyl)amino]propanamide
CID 113136418
3-[acetyl(oxolan-2-ylmethyl)amino]-N-(2-tert-butylphenyl)propanamide
CID 113117359
3-[acetyl(oxolan-2-ylmethyl)amino]-N-(2,3,4-trifluorophenyl)propanamide
CID 113117440
2-[acetyl(butyl)amino]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide
CID 113158787
3-[4-chloro-3-(trifluoromethyl)anilino]-N-(oxolan-2-ylmethyl)propanamide
CID 109015962
4-chloro-N-(oxolan-2-ylmethyl)-3-(trifluoromethyl)aniline
CID 43082564
N-(3-amino-4-fluorophenyl)-3-[methyl(oxolan-2-ylmethyl)amino]propanamide
CID 61430870
N-(3-chloro-4-methylphenyl)-3-(oxolan-2-yl)propanamide
CID 42956710
5-methyl-N-[3-(4-methylanilino)-3-oxopropyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,2-oxazole-3-carboxamide
CID 93019723

Frequently Asked Questions

What is the IUPAC name of 3-[acetyl(oxolan-2-ylmethyl)amino]-N-[4-chloro-3-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of 3-[acetyl(oxolan-2-ylmethyl)amino]-N-[4-chloro-3-(trifluoromethyl)phenyl]propanamide (CID 113117423) is 3-[acetyl(oxolan-2-ylmethyl)amino]-N-[4-chloro-3-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for 3-[acetyl(oxolan-2-ylmethyl)amino]-N-[4-chloro-3-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for 3-[acetyl(oxolan-2-ylmethyl)amino]-N-[4-chloro-3-(trifluoromethyl)phenyl]propanamide is CC(=O)N(CCC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)CC1CCCO1.
What is the InChIKey of 3-[acetyl(oxolan-2-ylmethyl)amino]-N-[4-chloro-3-(trifluoromethyl)phenyl]propanamide?
The InChIKey is ADBFPMBCZDVWHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClF3N2O3/c1-11(24)23(10-13-3-2-8-26-13)7-6-16(25)22-12-4-5-15(18)14(9-12)17(19,20)21/h4-5,9,13H,2-3,6-8,10H2,1H3,(H,22,25).
What are the key properties of 3-[acetyl(oxolan-2-ylmethyl)amino]-N-[4-chloro-3-(trifluoromethyl)phenyl]propanamide?
3-[acetyl(oxolan-2-ylmethyl)amino]-N-[4-chloro-3-(trifluoromethyl)phenyl]propanamide has a molecular weight of 392.81 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[acetyl(oxolan-2-ylmethyl)amino]-N-[4-chloro-3-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 113117423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).