4-(3,4-dimethylphenyl)-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)-4-oxobutanamide

C22H25FN2O2 — CID 55945815

IUPAC4-(3,4-dimethylphenyl)-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)-4-oxobutanamide
SMILESCc1ccc(C(=O)CCC(=O)Nc2ccc(N3CCCC3)c(F)c2)cc1C
InChIInChI=1S/C22H25FN2O2/c1-15-5-6-17(13-16(15)2)21(26)9-10-22(27)24-18-7-8-20(19(23)14-18)25-11-3-4-12-25/h5-8,13-14H,3-4,9-12H2,1-2H3,(H,24,27)
InChIKeyNAYMUCWIOYYEND-UHFFFAOYSA-N
MW368.45 g/mol
LogP4.64
Rot. Bonds6

About 4-(3,4-dimethylphenyl)-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)-4-oxobutanamide

4-(3,4-dimethylphenyl)-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)-4-oxobutanamide (PubChem CID 55945815) has the molecular formula C22H25FN2O2 and a molecular weight of 368.45 g/mol. Its IUPAC name is 4-(3,4-dimethylphenyl)-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)-4-oxobutanamide.

Molecular Properties

Compound Name4-(3,4-dimethylphenyl)-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)-4-oxobutanamide
PubChem CID55945815
Molecular FormulaC22H25FN2O2
Molecular Weight368.45 g/mol
Exact Mass368.19
IUPAC Name4-(3,4-dimethylphenyl)-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)-4-oxobutanamide
SMILESCc1ccc(C(=O)CCC(=O)Nc2ccc(N3CCCC3)c(F)c2)cc1C
InChIInChI=1S/C22H25FN2O2/c1-15-5-6-17(13-16(15)2)21(26)9-10-22(27)24-18-7-8-20(19(23)14-18)25-11-3-4-12-25/h5-8,13-14H,3-4,9-12H2,1-2H3,(H,24,27)
InChIKeyNAYMUCWIOYYEND-UHFFFAOYSA-N
XLogP4.64
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.45
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

4-(3,4-dimethylphenyl)-N-(4-fluorophenyl)-4-oxobutanamide
CID 9040199
N-(3-fluoro-4-pyrrolidin-1-ylphenyl)-3-oxobutanamide
CID 54867208
N-(3-fluoro-4-pyrrolidin-1-ylphenyl)-2-(prop-2-ynylamino)acetamide
CID 79286665
N-[4-(azepan-1-yl)-3-fluorophenyl]acetamide
CID 155741497
N-(3,4-dichlorophenyl)-4-(3,4-dimethylphenyl)-4-oxobutanamide
CID 108796648
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3,4-dimethylphenyl)-4-oxobutanamide
CID 29198112
N-(3-chloro-4-pyrrolidin-1-ylphenyl)-3,4-dimethylbenzamide
CID 833887
3-cyclopentylsulfonyl-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)propanamide
CID 55889543
N-[4-(3-fluoro-4-pyrrolidin-1-ylanilino)-4-oxobutyl]thiophene-3-carboxamide
CID 55889409
N-[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]-4-(4-ethylphenyl)-4-oxobutanamide
CID 55868960
3,4-diethoxy-N-[2-(3-fluoro-4-pyrrolidin-1-ylanilino)-2-oxoethyl]benzamide
CID 55944926
N-(3-fluoro-4-pyrrolidin-1-ylphenyl)-2,2-dimethylpropanamide
CID 47311900

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethylphenyl)-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)-4-oxobutanamide?
The IUPAC name of 4-(3,4-dimethylphenyl)-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)-4-oxobutanamide (CID 55945815) is 4-(3,4-dimethylphenyl)-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)-4-oxobutanamide.
What is the SMILES notation for 4-(3,4-dimethylphenyl)-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)-4-oxobutanamide?
The canonical SMILES for 4-(3,4-dimethylphenyl)-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)-4-oxobutanamide is Cc1ccc(C(=O)CCC(=O)Nc2ccc(N3CCCC3)c(F)c2)cc1C.
What is the InChIKey of 4-(3,4-dimethylphenyl)-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)-4-oxobutanamide?
The InChIKey is NAYMUCWIOYYEND-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN2O2/c1-15-5-6-17(13-16(15)2)21(26)9-10-22(27)24-18-7-8-20(19(23)14-18)25-11-3-4-12-25/h5-8,13-14H,3-4,9-12H2,1-2H3,(H,24,27).
What are the key properties of 4-(3,4-dimethylphenyl)-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)-4-oxobutanamide?
4-(3,4-dimethylphenyl)-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)-4-oxobutanamide has a molecular weight of 368.45 g/mol, XLogP of 4.64, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethylphenyl)-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)-4-oxobutanamide is sourced from PubChem (CID 55945815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).