4-fluoro-N-[(2S)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-methylbutan-2-yl]-N,3-dimethylbenzamide

C18H27FN2O2 — CID 67772635

IUPAC4-fluoro-N-[(2S)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-methylbutan-2-yl]-N,3-dimethylbenzamide
SMILESCc1cc(C(=O)N(C)[C@H](CN2CC[C@@H](O)C2)C(C)C)ccc1F
InChIInChI=1S/C18H27FN2O2/c1-12(2)17(11-21-8-7-15(22)10-21)20(4)18(23)14-5-6-16(19)13(3)9-14/h5-6,9,12,15,17,22H,7-8,10-11H2,1-4H3/t15-,17-/m1/s1
InChIKeyLMSZYNQBAHAJKG-NVXWUHKLSA-N
MW322.42 g/mol
LogP2.30
Rot. Bonds5

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

4-fluoro-N-[(2S)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-methylbutan-2-yl]-N,3-dimethylbenzamide (PubChem CID 67772635) has the molecular formula C18H27FN2O2 and a molecular weight of 322.42 g/mol. Its IUPAC name is 4-fluoro-N-[(2S)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-methylbutan-2-yl]-N,3-dimethylbenzamide.

Molecular Properties

Compound Name4-fluoro-N-[(2S)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-methylbutan-2-yl]-N,3-dimethylbenzamide
PubChem CID67772635
Molecular FormulaC18H27FN2O2
Molecular Weight322.42 g/mol
Exact Mass322.21
IUPAC Name4-fluoro-N-[(2S)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-methylbutan-2-yl]-N,3-dimethylbenzamide
SMILESCc1cc(C(=O)N(C)[C@H](CN2CC[C@@H](O)C2)C(C)C)ccc1F
InChIInChI=1S/C18H27FN2O2/c1-12(2)17(11-21-8-7-15(22)10-21)20(4)18(23)14-5-6-16(19)13(3)9-14/h5-6,9,12,15,17,22H,7-8,10-11H2,1-4H3/t15-,17-/m1/s1
InChIKeyLMSZYNQBAHAJKG-NVXWUHKLSA-N
XLogP2.30
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.42
LogP ≤ 52.30
H-Bond Donors ≤ 51
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
N-[1-(4-cyanopiperidin-1-yl)-3-methylbutan-2-yl]-4-fluoro-N,3-dimethylbenzamide
CID 67772411
4-fluoro-N,3-dimethyl-N-[(3R)-4-methyl-1-pyrrolidin-1-ylpentan-3-yl]benzamide
CID 67773776
4-fluoro-N,3-dimethyl-N-(3-methyl-1-pyrrolidin-1-ylpentan-2-yl)benzamide
CID 77352384
N-[1-cyclobutyl-2-(3-hydroxyazetidin-1-yl)ethyl]-4-fluoro-N,3-dimethylbenzamide
CID 67772346
2,2-dihydroxybutanedioic acid;4-fluoro-N,3-dimethyl-N-[(2S)-3-methyl-1-pyrrolidin-1-ylbutan-2-yl]benzamide
CID 67774412
3,4-difluoro-N-[(2S,3S)-1-(3-hydroxyazetidin-1-yl)-3-methylpentan-2-yl]-N-methylbenzamide
CID 57345466
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-[(1R)-1-cyclopentyl-2-(3-hydroxyazetidin-1-yl)ethyl]-3,4-difluoro-N-methylbenzamide;N-[(1S)-1-cyclopentyl-2-(3-hydroxyazetidin-1-yl)ethyl]-3,4-difluoro-N-methylbenzamide
CID 161098228
N-(1-chloropropan-2-yl)-4-fluoro-N,3-dimethylbenzamide
CID 104555665
N-[1-cyclobutyl-2-(3-hydroxyazetidin-1-yl)ethyl]-3,4-difluoro-N-methylbenzamide
CID 67772275

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[(2S)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-methylbutan-2-yl]-N,3-dimethylbenzamide?
The IUPAC name of 4-fluoro-N-[(2S)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-methylbutan-2-yl]-N,3-dimethylbenzamide (CID 67772635) is 4-fluoro-N-[(2S)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-methylbutan-2-yl]-N,3-dimethylbenzamide.
What is the SMILES notation for 4-fluoro-N-[(2S)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-methylbutan-2-yl]-N,3-dimethylbenzamide?
The canonical SMILES for 4-fluoro-N-[(2S)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-methylbutan-2-yl]-N,3-dimethylbenzamide is Cc1cc(C(=O)N(C)[C@H](CN2CC[C@@H](O)C2)C(C)C)ccc1F.
What is the InChIKey of 4-fluoro-N-[(2S)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-methylbutan-2-yl]-N,3-dimethylbenzamide?
The InChIKey is LMSZYNQBAHAJKG-NVXWUHKLSA-N. The full InChI is InChI=1S/C18H27FN2O2/c1-12(2)17(11-21-8-7-15(22)10-21)20(4)18(23)14-5-6-16(19)13(3)9-14/h5-6,9,12,15,17,22H,7-8,10-11H2,1-4H3/t15-,17-/m1/s1.
What are the key properties of 4-fluoro-N-[(2S)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-methylbutan-2-yl]-N,3-dimethylbenzamide?
4-fluoro-N-[(2S)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-methylbutan-2-yl]-N,3-dimethylbenzamide has a molecular weight of 322.42 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[(2S)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-methylbutan-2-yl]-N,3-dimethylbenzamide is sourced from PubChem (CID 67772635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).