5-(3,3-dimethylbutanoylamino)-N-[(4-fluorophenyl)methyl]-2-pyrrolidin-1-ylbenzamide

C24H30FN3O2 — CID 1063548

IUPAC5-(3,3-dimethylbutanoylamino)-N-[(4-fluorophenyl)methyl]-2-pyrrolidin-1-ylbenzamide
SMILESCC(C)(C)CC(=O)Nc1ccc(N2CCCC2)c(C(=O)NCc2ccc(F)cc2)c1
InChIInChI=1S/C24H30FN3O2/c1-24(2,3)15-22(29)27-19-10-11-21(28-12-4-5-13-28)20(14-19)23(30)26-16-17-6-8-18(25)9-7-17/h6-11,14H,4-5,12-13,15-16H2,1-3H3,(H,26,30)(H,27,29)
InChIKeyTYFQFGUUHWCZGL-UHFFFAOYSA-N
MW411.52 g/mol
LogP4.73
Rot. Bonds6

About 5-(3,3-dimethylbutanoylamino)-N-[(4-fluorophenyl)methyl]-2-pyrrolidin-1-ylbenzamide

5-(3,3-dimethylbutanoylamino)-N-[(4-fluorophenyl)methyl]-2-pyrrolidin-1-ylbenzamide (PubChem CID 1063548) has the molecular formula C24H30FN3O2 and a molecular weight of 411.52 g/mol. Its IUPAC name is 5-(3,3-dimethylbutanoylamino)-N-[(4-fluorophenyl)methyl]-2-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound Name5-(3,3-dimethylbutanoylamino)-N-[(4-fluorophenyl)methyl]-2-pyrrolidin-1-ylbenzamide
PubChem CID1063548
Molecular FormulaC24H30FN3O2
Molecular Weight411.52 g/mol
Exact Mass411.23
IUPAC Name5-(3,3-dimethylbutanoylamino)-N-[(4-fluorophenyl)methyl]-2-pyrrolidin-1-ylbenzamide
SMILESCC(C)(C)CC(=O)Nc1ccc(N2CCCC2)c(C(=O)NCc2ccc(F)cc2)c1
InChIInChI=1S/C24H30FN3O2/c1-24(2,3)15-22(29)27-19-10-11-21(28-12-4-5-13-28)20(14-19)23(30)26-16-17-6-8-18(25)9-7-17/h6-11,14H,4-5,12-13,15-16H2,1-3H3,(H,26,30)(H,27,29)
InChIKeyTYFQFGUUHWCZGL-UHFFFAOYSA-N
XLogP4.73
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.52
LogP ≤ 54.73
H-Bond Donors ≤ 52
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

5-(ethylcarbamoylamino)-N-[(4-fluorophenyl)methyl]-2-pyrrolidin-1-ylbenzamide
CID 1065616
5-(3,3-dimethylbutanoylamino)-N-(pyridin-3-ylmethyl)-2-pyrrolidin-1-ylbenzamide
CID 42756056
N-[3-[(4-fluorophenyl)methylcarbamoyl]-4-pyrrolidin-1-ylphenyl]-2,6-dimethoxybenzamide
CID 1063571
5-(3,3-dimethylbutanoylamino)-N-(2-phenylethyl)-2-piperidin-1-ylbenzamide
CID 1066073
5-[(3-chloro-4-fluorophenyl)carbamoylamino]-N-[(4-fluorophenyl)methyl]-2-pyrrolidin-1-ylbenzamide
CID 1065648
5-[[2-(4-fluorophenyl)acetyl]amino]-N-(2-methylpropyl)-2-pyrrolidin-1-ylbenzamide
CID 42751065
5-(3,3-dimethylbutanoylamino)-N-(3-methoxypropyl)-2-piperidin-1-ylbenzamide
CID 5106369
N-[2-(diethylamino)ethyl]-5-(3,3-dimethylbutanoylamino)-2-piperidin-1-ylbenzamide
CID 4538451
N-tert-butyl-4-[4-(cyclobutanecarbonylamino)-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]-1,4-diazepane-1-carboxamide
CID 42678676
N-[(4-fluorophenyl)methyl]-2-[4-(3-methylbutanoyl)piperazin-1-yl]-5-(propanoylamino)benzamide
CID 42678071
5-[(2,3-dichlorophenyl)carbamoylamino]-N-[(4-fluorophenyl)methyl]-2-pyrrolidin-1-ylbenzamide
CID 1065628
5-[[2-(4-fluorophenyl)acetyl]amino]-N-(3-methoxypropyl)-2-piperidin-1-ylbenzamide
CID 42757051

Frequently Asked Questions

What is the IUPAC name of 5-(3,3-dimethylbutanoylamino)-N-[(4-fluorophenyl)methyl]-2-pyrrolidin-1-ylbenzamide?
The IUPAC name of 5-(3,3-dimethylbutanoylamino)-N-[(4-fluorophenyl)methyl]-2-pyrrolidin-1-ylbenzamide (CID 1063548) is 5-(3,3-dimethylbutanoylamino)-N-[(4-fluorophenyl)methyl]-2-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for 5-(3,3-dimethylbutanoylamino)-N-[(4-fluorophenyl)methyl]-2-pyrrolidin-1-ylbenzamide?
The canonical SMILES for 5-(3,3-dimethylbutanoylamino)-N-[(4-fluorophenyl)methyl]-2-pyrrolidin-1-ylbenzamide is CC(C)(C)CC(=O)Nc1ccc(N2CCCC2)c(C(=O)NCc2ccc(F)cc2)c1.
What is the InChIKey of 5-(3,3-dimethylbutanoylamino)-N-[(4-fluorophenyl)methyl]-2-pyrrolidin-1-ylbenzamide?
The InChIKey is TYFQFGUUHWCZGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN3O2/c1-24(2,3)15-22(29)27-19-10-11-21(28-12-4-5-13-28)20(14-19)23(30)26-16-17-6-8-18(25)9-7-17/h6-11,14H,4-5,12-13,15-16H2,1-3H3,(H,26,30)(H,27,29).
What are the key properties of 5-(3,3-dimethylbutanoylamino)-N-[(4-fluorophenyl)methyl]-2-pyrrolidin-1-ylbenzamide?
5-(3,3-dimethylbutanoylamino)-N-[(4-fluorophenyl)methyl]-2-pyrrolidin-1-ylbenzamide has a molecular weight of 411.52 g/mol, XLogP of 4.73, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,3-dimethylbutanoylamino)-N-[(4-fluorophenyl)methyl]-2-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 1063548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).