N-[1-(4-cyanopiperidin-1-yl)-3-methylbutan-2-yl]-4-fluoro-N,3-dimethylbenzamide

C20H28FN3O — CID 67772411

IUPACN-[1-(4-cyanopiperidin-1-yl)-3-methylbutan-2-yl]-4-fluoro-N,3-dimethylbenzamide
SMILESCc1cc(C(=O)N(C)C(CN2CCC(C#N)CC2)C(C)C)ccc1F
InChIInChI=1S/C20H28FN3O/c1-14(2)19(13-24-9-7-16(12-22)8-10-24)23(4)20(25)17-5-6-18(21)15(3)11-17/h5-6,11,14,16,19H,7-10,13H2,1-4H3
InChIKeyVVIUCONGTMUPJL-UHFFFAOYSA-N
MW345.46 g/mol
LogP3.47
Rot. Bonds5

About N-[1-(4-cyanopiperidin-1-yl)-3-methylbutan-2-yl]-4-fluoro-N,3-dimethylbenzamide

N-[1-(4-cyanopiperidin-1-yl)-3-methylbutan-2-yl]-4-fluoro-N,3-dimethylbenzamide (PubChem CID 67772411) has the molecular formula C20H28FN3O and a molecular weight of 345.46 g/mol. Its IUPAC name is N-[1-(4-cyanopiperidin-1-yl)-3-methylbutan-2-yl]-4-fluoro-N,3-dimethylbenzamide.

Molecular Properties

Compound NameN-[1-(4-cyanopiperidin-1-yl)-3-methylbutan-2-yl]-4-fluoro-N,3-dimethylbenzamide
PubChem CID67772411
Molecular FormulaC20H28FN3O
Molecular Weight345.46 g/mol
Exact Mass345.22
IUPAC NameN-[1-(4-cyanopiperidin-1-yl)-3-methylbutan-2-yl]-4-fluoro-N,3-dimethylbenzamide
SMILESCc1cc(C(=O)N(C)C(CN2CCC(C#N)CC2)C(C)C)ccc1F
InChIInChI=1S/C20H28FN3O/c1-14(2)19(13-24-9-7-16(12-22)8-10-24)23(4)20(25)17-5-6-18(21)15(3)11-17/h5-6,11,14,16,19H,7-10,13H2,1-4H3
InChIKeyVVIUCONGTMUPJL-UHFFFAOYSA-N
XLogP3.47
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.46
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(azetidin-1-yl)-3-methylbutan-2-yl]-4-fluoro-N,3-dimethylbenzamide
CID 67773483
4-fluoro-N-[(2S)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-methylbutan-2-yl]-N,3-dimethylbenzamide
CID 67772635
4-fluoro-N,3-dimethyl-N-(3-methyl-1-pyrrolidin-1-ylpentan-2-yl)benzamide
CID 77352384
2,2-dihydroxybutanedioic acid;4-fluoro-N,3-dimethyl-N-[(2S)-3-methyl-1-pyrrolidin-1-ylbutan-2-yl]benzamide
CID 67774412
4-fluoro-N,3-dimethyl-N-[(3R)-4-methyl-1-pyrrolidin-1-ylpentan-3-yl]benzamide
CID 67773776
N-ethyl-4-fluoro-3-methyl-N-(3-methyl-1-pyrrolidin-1-ylbutan-2-yl)benzamide
CID 67773094
4-chloro-N,3-dimethyl-N-(3-methyl-1-pyrrolidin-1-ylbutan-2-yl)benzamide
CID 67773337
N-[(2S)-1-(azetidin-1-yl)-3-methylbutan-2-yl]-N,3-dimethylbenzamide
CID 67773038
4-cyano-N-[(2S)-1-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-methylbutan-2-yl]-N-methylbenzamide
CID 140609289
N-[1-cyclobutyl-2-(3-hydroxyazetidin-1-yl)ethyl]-4-fluoro-N,3-dimethylbenzamide
CID 67772346
N-(1-chloropropan-2-yl)-4-fluoro-N,3-dimethylbenzamide
CID 104555665
4-fluoro-N,3-dimethyl-N-pentan-3-ylbenzamide
CID 63212442

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-cyanopiperidin-1-yl)-3-methylbutan-2-yl]-4-fluoro-N,3-dimethylbenzamide?
The IUPAC name of N-[1-(4-cyanopiperidin-1-yl)-3-methylbutan-2-yl]-4-fluoro-N,3-dimethylbenzamide (CID 67772411) is N-[1-(4-cyanopiperidin-1-yl)-3-methylbutan-2-yl]-4-fluoro-N,3-dimethylbenzamide.
What is the SMILES notation for N-[1-(4-cyanopiperidin-1-yl)-3-methylbutan-2-yl]-4-fluoro-N,3-dimethylbenzamide?
The canonical SMILES for N-[1-(4-cyanopiperidin-1-yl)-3-methylbutan-2-yl]-4-fluoro-N,3-dimethylbenzamide is Cc1cc(C(=O)N(C)C(CN2CCC(C#N)CC2)C(C)C)ccc1F.
What is the InChIKey of N-[1-(4-cyanopiperidin-1-yl)-3-methylbutan-2-yl]-4-fluoro-N,3-dimethylbenzamide?
The InChIKey is VVIUCONGTMUPJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28FN3O/c1-14(2)19(13-24-9-7-16(12-22)8-10-24)23(4)20(25)17-5-6-18(21)15(3)11-17/h5-6,11,14,16,19H,7-10,13H2,1-4H3.
What are the key properties of N-[1-(4-cyanopiperidin-1-yl)-3-methylbutan-2-yl]-4-fluoro-N,3-dimethylbenzamide?
N-[1-(4-cyanopiperidin-1-yl)-3-methylbutan-2-yl]-4-fluoro-N,3-dimethylbenzamide has a molecular weight of 345.46 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-cyanopiperidin-1-yl)-3-methylbutan-2-yl]-4-fluoro-N,3-dimethylbenzamide is sourced from PubChem (CID 67772411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).