4-chloro-3-fluoro-N-(1-imidazol-1-yl-3,3-dimethylbutan-2-yl)benzamide

C16H19ClFN3O — CID 131909336

IUPAC4-chloro-3-fluoro-N-(1-imidazol-1-yl-3,3-dimethylbutan-2-yl)benzamide
SMILESCC(C)(C)C(Cn1ccnc1)NC(=O)c1ccc(Cl)c(F)c1
InChIInChI=1S/C16H19ClFN3O/c1-16(2,3)14(9-21-7-6-19-10-21)20-15(22)11-4-5-12(17)13(18)8-11/h4-8,10,14H,9H2,1-3H3,(H,20,22)
InChIKeyXTKRXMLBOMGOFP-UHFFFAOYSA-N
MW323.80 g/mol
LogP3.52
Rot. Bonds4

About 4-chloro-3-fluoro-N-(1-imidazol-1-yl-3,3-dimethylbutan-2-yl)benzamide

4-chloro-3-fluoro-N-(1-imidazol-1-yl-3,3-dimethylbutan-2-yl)benzamide (PubChem CID 131909336) has the molecular formula C16H19ClFN3O and a molecular weight of 323.80 g/mol. Its IUPAC name is 4-chloro-3-fluoro-N-(1-imidazol-1-yl-3,3-dimethylbutan-2-yl)benzamide.

Molecular Properties

Compound Name4-chloro-3-fluoro-N-(1-imidazol-1-yl-3,3-dimethylbutan-2-yl)benzamide
PubChem CID131909336
Molecular FormulaC16H19ClFN3O
Molecular Weight323.80 g/mol
Exact Mass323.12
IUPAC Name4-chloro-3-fluoro-N-(1-imidazol-1-yl-3,3-dimethylbutan-2-yl)benzamide
SMILESCC(C)(C)C(Cn1ccnc1)NC(=O)c1ccc(Cl)c(F)c1
InChIInChI=1S/C16H19ClFN3O/c1-16(2,3)14(9-21-7-6-19-10-21)20-15(22)11-4-5-12(17)13(18)8-11/h4-8,10,14H,9H2,1-3H3,(H,20,22)
InChIKeyXTKRXMLBOMGOFP-UHFFFAOYSA-N
XLogP3.52
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.80
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-N-(1-imidazol-1-yl-3,3-dimethylbutan-2-yl)-1-N-methylbenzene-1,3-dicarboxamide
CID 75373604
N-(1-imidazol-1-yl-3,3-dimethylbutan-2-yl)-2,3-dimethyl-1H-indole-5-carboxamide
CID 71887640
N-[(2S)-1-imidazol-1-yl-3,3-dimethylbutan-2-yl]-4-(methoxymethyl)benzamide
CID 95050216
N-(1-imidazol-1-yl-3,3-dimethylbutan-2-yl)-2-methyl-1,3-benzothiazole-6-carboxamide
CID 77083723
6-chloro-3-fluoro-N-[(2R)-1-imidazol-1-yl-3,3-dimethylbutan-2-yl]imidazo[1,2-a]pyridine-2-carboxamide
CID 99938199
N-(1-imidazol-1-yl-3,3-dimethylbutan-2-yl)-3-(5-methyltetrazol-1-yl)benzamide
CID 74232043
1-(4-acetylphenyl)-3-(1-imidazol-1-yl-3,3-dimethylbutan-2-yl)urea
CID 72941380
3-amino-4-chloro-N-(1-imidazol-1-ylpropan-2-yl)benzamide
CID 43695461
4-fluoro-N-(1-imidazol-1-ylpropan-2-yl)-3-sulfanylbenzamide
CID 107025352
3-amino-4-fluoro-N-(1-imidazol-1-ylpropan-2-yl)benzamide
CID 61479380
N-[(2R)-1-imidazol-1-yl-3,3-dimethylbutan-2-yl]-3-(3-methoxy-2-pyridinyl)benzamide
CID 126425068
4,5-dibromo-N-(1-imidazol-1-yl-3,3-dimethylbutan-2-yl)thiophene-2-carboxamide
CID 78975141

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-fluoro-N-(1-imidazol-1-yl-3,3-dimethylbutan-2-yl)benzamide?
The IUPAC name of 4-chloro-3-fluoro-N-(1-imidazol-1-yl-3,3-dimethylbutan-2-yl)benzamide (CID 131909336) is 4-chloro-3-fluoro-N-(1-imidazol-1-yl-3,3-dimethylbutan-2-yl)benzamide.
What is the SMILES notation for 4-chloro-3-fluoro-N-(1-imidazol-1-yl-3,3-dimethylbutan-2-yl)benzamide?
The canonical SMILES for 4-chloro-3-fluoro-N-(1-imidazol-1-yl-3,3-dimethylbutan-2-yl)benzamide is CC(C)(C)C(Cn1ccnc1)NC(=O)c1ccc(Cl)c(F)c1.
What is the InChIKey of 4-chloro-3-fluoro-N-(1-imidazol-1-yl-3,3-dimethylbutan-2-yl)benzamide?
The InChIKey is XTKRXMLBOMGOFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClFN3O/c1-16(2,3)14(9-21-7-6-19-10-21)20-15(22)11-4-5-12(17)13(18)8-11/h4-8,10,14H,9H2,1-3H3,(H,20,22).
What are the key properties of 4-chloro-3-fluoro-N-(1-imidazol-1-yl-3,3-dimethylbutan-2-yl)benzamide?
4-chloro-3-fluoro-N-(1-imidazol-1-yl-3,3-dimethylbutan-2-yl)benzamide has a molecular weight of 323.80 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-fluoro-N-(1-imidazol-1-yl-3,3-dimethylbutan-2-yl)benzamide is sourced from PubChem (CID 131909336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).