3-[N-acetyl-2-chloro-5-(trifluoromethyl)anilino]-N-(3-methylbutyl)propanamide

C17H22ClF3N2O2 — CID 113131659

IUPAC3-[N-acetyl-2-chloro-5-(trifluoromethyl)anilino]-N-(3-methylbutyl)propanamide
SMILESCC(=O)N(CCC(=O)NCCC(C)C)c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C17H22ClF3N2O2/c1-11(2)6-8-22-16(25)7-9-23(12(3)24)15-10-13(17(19,20)21)4-5-14(15)18/h4-5,10-11H,6-9H2,1-3H3,(H,22,25)
InChIKeyQORWKRZSUYWAOP-UHFFFAOYSA-N
MW378.82 g/mol
LogP4.26
Rot. Bonds7

About 3-[N-acetyl-2-chloro-5-(trifluoromethyl)anilino]-N-(3-methylbutyl)propanamide

3-[N-acetyl-2-chloro-5-(trifluoromethyl)anilino]-N-(3-methylbutyl)propanamide (PubChem CID 113131659) has the molecular formula C17H22ClF3N2O2 and a molecular weight of 378.82 g/mol. Its IUPAC name is 3-[N-acetyl-2-chloro-5-(trifluoromethyl)anilino]-N-(3-methylbutyl)propanamide.

Molecular Properties

Compound Name3-[N-acetyl-2-chloro-5-(trifluoromethyl)anilino]-N-(3-methylbutyl)propanamide
PubChem CID113131659
Molecular FormulaC17H22ClF3N2O2
Molecular Weight378.82 g/mol
Exact Mass378.13
IUPAC Name3-[N-acetyl-2-chloro-5-(trifluoromethyl)anilino]-N-(3-methylbutyl)propanamide
SMILESCC(=O)N(CCC(=O)NCCC(C)C)c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C17H22ClF3N2O2/c1-11(2)6-8-22-16(25)7-9-23(12(3)24)15-10-13(17(19,20)21)4-5-14(15)18/h4-5,10-11H,6-9H2,1-3H3,(H,22,25)
InChIKeyQORWKRZSUYWAOP-UHFFFAOYSA-N
XLogP4.26
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.82
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 3-[acetyl-[3-(3-methylbutylamino)-3-oxopropyl]amino]-4-chlorobenzoate
CID 113131614
3-[N-acetyl-2-chloro-5-(trifluoromethyl)anilino]-N-benzylpropanamide
CID 113131653
N-[2-[N-acetyl-2-chloro-5-(trifluoromethyl)anilino]ethyl]-2-ethylbutanamide
CID 113062130
N'-[2-chloro-5-(trifluoromethyl)phenyl]-N-(3-methylbutyl)propanediamide
CID 108951833
3-(N-acetyl-3-chloro-4-methylanilino)-N-(3-methylbutyl)propanamide
CID 113128018
3-(N-acetyl-2-propan-2-ylanilino)-N-(3-methylbutyl)propanamide
CID 113125720
N-[2-[N-acetyl-2-chloro-5-(trifluoromethyl)anilino]ethyl]oxane-4-carboxamide
CID 113062144
N-(3-methylbutyl)-3-[N-methylsulfonyl-4-(trifluoromethyl)anilino]propanamide
CID 113145290
3-(N-acetyl-2-propan-2-yloxyanilino)-N-(3-methylbutyl)propanamide
CID 113129740
3-[4-chloro-3-(trifluoromethyl)anilino]-N-(3-methylbutyl)propanamide
CID 109031971
3-(4-acetamido-N-acetylanilino)-N-(3-methylbutyl)propanamide
CID 113131124
methyl 3-[acetyl-[3-[2-(dimethylamino)ethylamino]-3-oxopropyl]amino]-4-chlorobenzoate
CID 113131601

Frequently Asked Questions

What is the IUPAC name of 3-[N-acetyl-2-chloro-5-(trifluoromethyl)anilino]-N-(3-methylbutyl)propanamide?
The IUPAC name of 3-[N-acetyl-2-chloro-5-(trifluoromethyl)anilino]-N-(3-methylbutyl)propanamide (CID 113131659) is 3-[N-acetyl-2-chloro-5-(trifluoromethyl)anilino]-N-(3-methylbutyl)propanamide.
What is the SMILES notation for 3-[N-acetyl-2-chloro-5-(trifluoromethyl)anilino]-N-(3-methylbutyl)propanamide?
The canonical SMILES for 3-[N-acetyl-2-chloro-5-(trifluoromethyl)anilino]-N-(3-methylbutyl)propanamide is CC(=O)N(CCC(=O)NCCC(C)C)c1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of 3-[N-acetyl-2-chloro-5-(trifluoromethyl)anilino]-N-(3-methylbutyl)propanamide?
The InChIKey is QORWKRZSUYWAOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClF3N2O2/c1-11(2)6-8-22-16(25)7-9-23(12(3)24)15-10-13(17(19,20)21)4-5-14(15)18/h4-5,10-11H,6-9H2,1-3H3,(H,22,25).
What are the key properties of 3-[N-acetyl-2-chloro-5-(trifluoromethyl)anilino]-N-(3-methylbutyl)propanamide?
3-[N-acetyl-2-chloro-5-(trifluoromethyl)anilino]-N-(3-methylbutyl)propanamide has a molecular weight of 378.82 g/mol, XLogP of 4.26, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-acetyl-2-chloro-5-(trifluoromethyl)anilino]-N-(3-methylbutyl)propanamide is sourced from PubChem (CID 113131659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).