3-(N-acetyl-4-propan-2-ylanilino)-N-(3-chloro-4-fluorophenyl)propanamide

C20H22ClFN2O2 — CID 113125917

IUPAC3-(N-acetyl-4-propan-2-ylanilino)-N-(3-chloro-4-fluorophenyl)propanamide
SMILESCC(=O)N(CCC(=O)Nc1ccc(F)c(Cl)c1)c1ccc(C(C)C)cc1
InChIInChI=1S/C20H22ClFN2O2/c1-13(2)15-4-7-17(8-5-15)24(14(3)25)11-10-20(26)23-16-6-9-19(22)18(21)12-16/h4-9,12-13H,10-11H2,1-3H3,(H,23,26)
InChIKeyRKDGMBYEHBTKRE-UHFFFAOYSA-N
MW376.86 g/mol
LogP4.98
Rot. Bonds6

About 3-(N-acetyl-4-propan-2-ylanilino)-N-(3-chloro-4-fluorophenyl)propanamide

3-(N-acetyl-4-propan-2-ylanilino)-N-(3-chloro-4-fluorophenyl)propanamide (PubChem CID 113125917) has the molecular formula C20H22ClFN2O2 and a molecular weight of 376.86 g/mol. Its IUPAC name is 3-(N-acetyl-4-propan-2-ylanilino)-N-(3-chloro-4-fluorophenyl)propanamide.

Molecular Properties

Compound Name3-(N-acetyl-4-propan-2-ylanilino)-N-(3-chloro-4-fluorophenyl)propanamide
PubChem CID113125917
Molecular FormulaC20H22ClFN2O2
Molecular Weight376.86 g/mol
Exact Mass376.14
IUPAC Name3-(N-acetyl-4-propan-2-ylanilino)-N-(3-chloro-4-fluorophenyl)propanamide
SMILESCC(=O)N(CCC(=O)Nc1ccc(F)c(Cl)c1)c1ccc(C(C)C)cc1
InChIInChI=1S/C20H22ClFN2O2/c1-13(2)15-4-7-17(8-5-15)24(14(3)25)11-10-20(26)23-16-6-9-19(22)18(21)12-16/h4-9,12-13H,10-11H2,1-3H3,(H,23,26)
InChIKeyRKDGMBYEHBTKRE-UHFFFAOYSA-N
XLogP4.98
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.86
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(N-acetyl-4-propan-2-ylanilino)-N-(3-chlorophenyl)propanamide
CID 113125911
3-(N-acetyl-4-chloroanilino)-N-(3,4-difluorophenyl)propanamide
CID 113127507
3-(N-acetyl-3,5-dichloroanilino)-N-(4-propan-2-ylphenyl)propanamide
CID 113134123
3-(N-acetyl-3-fluoroanilino)-N-(3-chloro-4-fluorophenyl)propanamide
CID 113132453
3-(N-acetyl-3-methylanilino)-N-(3-chloro-4-fluorophenyl)propanamide
CID 113123846
3-(N-acetyl-2,6-difluoroanilino)-N-(3-chloro-4-fluorophenyl)propanamide
CID 113135432
3-(N-acetylanilino)-N-(4-propan-2-ylphenyl)propanamide
CID 113123440
3-(N-acetyl-4-propan-2-ylanilino)-N-[4-(trifluoromethyl)phenyl]propanamide
CID 113125934
3-(N-acetyl-4-ethylanilino)-N-(4-propan-2-ylphenyl)propanamide
CID 113125426
3-(N-acetyl-2-methylanilino)-N-(3-chloro-4-fluorophenyl)propanamide
CID 113123651
3-(N-acetyl-4-propan-2-ylanilino)-N-(4-cyanophenyl)propanamide
CID 113125961
3-(N-acetyl-4-bromoanilino)-N-(3,4-difluorophenyl)propanamide
CID 113128648

Frequently Asked Questions

What is the IUPAC name of 3-(N-acetyl-4-propan-2-ylanilino)-N-(3-chloro-4-fluorophenyl)propanamide?
The IUPAC name of 3-(N-acetyl-4-propan-2-ylanilino)-N-(3-chloro-4-fluorophenyl)propanamide (CID 113125917) is 3-(N-acetyl-4-propan-2-ylanilino)-N-(3-chloro-4-fluorophenyl)propanamide.
What is the SMILES notation for 3-(N-acetyl-4-propan-2-ylanilino)-N-(3-chloro-4-fluorophenyl)propanamide?
The canonical SMILES for 3-(N-acetyl-4-propan-2-ylanilino)-N-(3-chloro-4-fluorophenyl)propanamide is CC(=O)N(CCC(=O)Nc1ccc(F)c(Cl)c1)c1ccc(C(C)C)cc1.
What is the InChIKey of 3-(N-acetyl-4-propan-2-ylanilino)-N-(3-chloro-4-fluorophenyl)propanamide?
The InChIKey is RKDGMBYEHBTKRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClFN2O2/c1-13(2)15-4-7-17(8-5-15)24(14(3)25)11-10-20(26)23-16-6-9-19(22)18(21)12-16/h4-9,12-13H,10-11H2,1-3H3,(H,23,26).
What are the key properties of 3-(N-acetyl-4-propan-2-ylanilino)-N-(3-chloro-4-fluorophenyl)propanamide?
3-(N-acetyl-4-propan-2-ylanilino)-N-(3-chloro-4-fluorophenyl)propanamide has a molecular weight of 376.86 g/mol, XLogP of 4.98, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-acetyl-4-propan-2-ylanilino)-N-(3-chloro-4-fluorophenyl)propanamide is sourced from PubChem (CID 113125917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).