4-fluoro-N-[1-[(4-hydroxypyrrolidin-3-yl)methylamino]-3-methyl-1-oxobutan-2-yl]benzamide;hydrochloride

C17H25ClFN3O3 — CID 120943433

IUPAC4-fluoro-N-[1-[(4-hydroxypyrrolidin-3-yl)methylamino]-3-methyl-1-oxobutan-2-yl]benzamide;hydrochloride
SMILESCC(C)C(NC(=O)c1ccc(F)cc1)C(=O)NCC1CNCC1O.Cl
InChIInChI=1S/C17H24FN3O3.ClH/c1-10(2)15(17(24)20-8-12-7-19-9-14(12)22)21-16(23)11-3-5-13(18)6-4-11;/h3-6,10,12,14-15,19,22H,7-9H2,1-2H3,(H,20,24)(H,21,23);1H
InChIKeyGENDZMPJCVLEAI-UHFFFAOYSA-N
MW373.86 g/mol
LogP0.70
Rot. Bonds6

About 4-fluoro-N-[1-[(4-hydroxypyrrolidin-3-yl)methylamino]-3-methyl-1-oxobutan-2-yl]benzamide;hydrochloride

4-fluoro-N-[1-[(4-hydroxypyrrolidin-3-yl)methylamino]-3-methyl-1-oxobutan-2-yl]benzamide;hydrochloride (PubChem CID 120943433) has the molecular formula C17H25ClFN3O3 and a molecular weight of 373.86 g/mol. Its IUPAC name is 4-fluoro-N-[1-[(4-hydroxypyrrolidin-3-yl)methylamino]-3-methyl-1-oxobutan-2-yl]benzamide;hydrochloride.

Molecular Properties

Compound Name4-fluoro-N-[1-[(4-hydroxypyrrolidin-3-yl)methylamino]-3-methyl-1-oxobutan-2-yl]benzamide;hydrochloride
PubChem CID120943433
Molecular FormulaC17H25ClFN3O3
Molecular Weight373.86 g/mol
Exact Mass373.16
IUPAC Name4-fluoro-N-[1-[(4-hydroxypyrrolidin-3-yl)methylamino]-3-methyl-1-oxobutan-2-yl]benzamide;hydrochloride
SMILESCC(C)C(NC(=O)c1ccc(F)cc1)C(=O)NCC1CNCC1O.Cl
InChIInChI=1S/C17H24FN3O3.ClH/c1-10(2)15(17(24)20-8-12-7-19-9-14(12)22)21-16(23)11-3-5-13(18)6-4-11;/h3-6,10,12,14-15,19,22H,7-9H2,1-2H3,(H,20,24)(H,21,23);1H
InChIKeyGENDZMPJCVLEAI-UHFFFAOYSA-N
XLogP0.70
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.86
LogP ≤ 50.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2,6-difluoro-N-[(2S)-1-[(4-hydroxypyrrolidin-3-yl)methylamino]-3-methyl-1-oxobutan-2-yl]benzamide;hydrochloride
CID 120947312
N-[1-[(4-hydroxypyrrolidin-3-yl)methylamino]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide;hydrochloride
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4-chloro-N-[1-[(4-hydroxypyrrolidin-3-yl)methylamino]-1-oxopropan-2-yl]benzamide
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CID 120944419
4-fluoro-N-[(2R)-1-(4-fluoroanilino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 95264771
4-fluoro-N-[(2S)-3-methyl-1-oxo-1-(prop-2-enylamino)butan-2-yl]benzamide
CID 8008521
4-fluoro-N-[3-methyl-1-oxo-1-(pentylamino)butan-2-yl]benzamide
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4-fluoro-N-[3-methyl-1-[3-(methylamino)propylamino]-1-oxobutan-2-yl]benzamide
CID 119431360
N-[1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 3911653
N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-methylsulfanylbenzamide
CID 120943236
N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-(trifluoromethyl)benzamide;hydrochloride
CID 120946998
N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-propan-2-ylsulfanylbenzamide
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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[1-[(4-hydroxypyrrolidin-3-yl)methylamino]-3-methyl-1-oxobutan-2-yl]benzamide;hydrochloride?
The IUPAC name of 4-fluoro-N-[1-[(4-hydroxypyrrolidin-3-yl)methylamino]-3-methyl-1-oxobutan-2-yl]benzamide;hydrochloride (CID 120943433) is 4-fluoro-N-[1-[(4-hydroxypyrrolidin-3-yl)methylamino]-3-methyl-1-oxobutan-2-yl]benzamide;hydrochloride.
What is the SMILES notation for 4-fluoro-N-[1-[(4-hydroxypyrrolidin-3-yl)methylamino]-3-methyl-1-oxobutan-2-yl]benzamide;hydrochloride?
The canonical SMILES for 4-fluoro-N-[1-[(4-hydroxypyrrolidin-3-yl)methylamino]-3-methyl-1-oxobutan-2-yl]benzamide;hydrochloride is CC(C)C(NC(=O)c1ccc(F)cc1)C(=O)NCC1CNCC1O.Cl.
What is the InChIKey of 4-fluoro-N-[1-[(4-hydroxypyrrolidin-3-yl)methylamino]-3-methyl-1-oxobutan-2-yl]benzamide;hydrochloride?
The InChIKey is GENDZMPJCVLEAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24FN3O3.ClH/c1-10(2)15(17(24)20-8-12-7-19-9-14(12)22)21-16(23)11-3-5-13(18)6-4-11;/h3-6,10,12,14-15,19,22H,7-9H2,1-2H3,(H,20,24)(H,21,23);1H.
What are the key properties of 4-fluoro-N-[1-[(4-hydroxypyrrolidin-3-yl)methylamino]-3-methyl-1-oxobutan-2-yl]benzamide;hydrochloride?
4-fluoro-N-[1-[(4-hydroxypyrrolidin-3-yl)methylamino]-3-methyl-1-oxobutan-2-yl]benzamide;hydrochloride has a molecular weight of 373.86 g/mol, XLogP of 0.70, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[1-[(4-hydroxypyrrolidin-3-yl)methylamino]-3-methyl-1-oxobutan-2-yl]benzamide;hydrochloride is sourced from PubChem (CID 120943433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).