4-fluoro-N-[(2S)-4-methyl-1-oxo-1-(prop-2-ynylamino)hexan-2-yl]benzamide

C17H21FN2O2 — CID 46700845

IUPAC4-fluoro-N-[(2S)-4-methyl-1-oxo-1-(prop-2-ynylamino)hexan-2-yl]benzamide
SMILESC#CCNC(=O)[C@H](CC(C)CC)NC(=O)c1ccc(F)cc1
InChIInChI=1S/C17H21FN2O2/c1-4-10-19-17(22)15(11-12(3)5-2)20-16(21)13-6-8-14(18)9-7-13/h1,6-9,12,15H,5,10-11H2,2-3H3,(H,19,22)(H,20,21)/t12?,15-/m0/s1
InChIKeyJIHCSRDGHDQABE-CVRLYYSRSA-N
MW304.37 g/mol
LogP2.11
Rot. Bonds7

About 4-fluoro-N-[(2S)-4-methyl-1-oxo-1-(prop-2-ynylamino)hexan-2-yl]benzamide

4-fluoro-N-[(2S)-4-methyl-1-oxo-1-(prop-2-ynylamino)hexan-2-yl]benzamide (PubChem CID 46700845) has the molecular formula C17H21FN2O2 and a molecular weight of 304.37 g/mol. Its IUPAC name is 4-fluoro-N-[(2S)-4-methyl-1-oxo-1-(prop-2-ynylamino)hexan-2-yl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[(2S)-4-methyl-1-oxo-1-(prop-2-ynylamino)hexan-2-yl]benzamide
PubChem CID46700845
Molecular FormulaC17H21FN2O2
Molecular Weight304.37 g/mol
Exact Mass304.16
IUPAC Name4-fluoro-N-[(2S)-4-methyl-1-oxo-1-(prop-2-ynylamino)hexan-2-yl]benzamide
SMILESC#CCNC(=O)[C@H](CC(C)CC)NC(=O)c1ccc(F)cc1
InChIInChI=1S/C17H21FN2O2/c1-4-10-19-17(22)15(11-12(3)5-2)20-16(21)13-6-8-14(18)9-7-13/h1,6-9,12,15H,5,10-11H2,2-3H3,(H,19,22)(H,20,21)/t12?,15-/m0/s1
InChIKeyJIHCSRDGHDQABE-CVRLYYSRSA-N
XLogP2.11
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-N,4-N-bis[(2S)-4-methyl-1-oxo-1-(prop-2-ynylamino)pentan-2-yl]benzene-1,4-dicarboxamide
CID 132534144
4-(18F)fluoro-N-prop-2-ynyl(18F)benzamide
CID 87412012
(2R)-2-[(4-fluorobenzoyl)amino]-4-methylpentanoic acid
CID 2451208
methyl 2-[(4-fluorobenzoyl)amino]-4-methylpentanoate
CID 2915918
3-[(4-fluorobenzoyl)amino]butanoic acid
CID 43240591
4-fluoro-N-[(1S)-1-phenylpropyl]benzamide
CID 781115
4-fluoro-N-hexan-2-ylbenzamide
CID 62199480
2-[(4-fluorobenzoyl)amino]-4-methoxybutanoic acid
CID 62478213
3-[[(4-fluorobenzoyl)amino]methyl]pentanoic acid
CID 81066397
N-[1-[2-(4-fluorobenzoyl)hydrazinyl]-3-methyl-1-oxopentan-2-yl]benzamide
CID 78512632
N-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-4-hydroxybenzamide
CID 18186637
(2S)-2-[(4-fluorobenzoyl)amino]pentanedioic acid
CID 61151712

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[(2S)-4-methyl-1-oxo-1-(prop-2-ynylamino)hexan-2-yl]benzamide?
The IUPAC name of 4-fluoro-N-[(2S)-4-methyl-1-oxo-1-(prop-2-ynylamino)hexan-2-yl]benzamide (CID 46700845) is 4-fluoro-N-[(2S)-4-methyl-1-oxo-1-(prop-2-ynylamino)hexan-2-yl]benzamide.
What is the SMILES notation for 4-fluoro-N-[(2S)-4-methyl-1-oxo-1-(prop-2-ynylamino)hexan-2-yl]benzamide?
The canonical SMILES for 4-fluoro-N-[(2S)-4-methyl-1-oxo-1-(prop-2-ynylamino)hexan-2-yl]benzamide is C#CCNC(=O)[C@H](CC(C)CC)NC(=O)c1ccc(F)cc1.
What is the InChIKey of 4-fluoro-N-[(2S)-4-methyl-1-oxo-1-(prop-2-ynylamino)hexan-2-yl]benzamide?
The InChIKey is JIHCSRDGHDQABE-CVRLYYSRSA-N. The full InChI is InChI=1S/C17H21FN2O2/c1-4-10-19-17(22)15(11-12(3)5-2)20-16(21)13-6-8-14(18)9-7-13/h1,6-9,12,15H,5,10-11H2,2-3H3,(H,19,22)(H,20,21)/t12?,15-/m0/s1.
What are the key properties of 4-fluoro-N-[(2S)-4-methyl-1-oxo-1-(prop-2-ynylamino)hexan-2-yl]benzamide?
4-fluoro-N-[(2S)-4-methyl-1-oxo-1-(prop-2-ynylamino)hexan-2-yl]benzamide has a molecular weight of 304.37 g/mol, XLogP of 2.11, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[(2S)-4-methyl-1-oxo-1-(prop-2-ynylamino)hexan-2-yl]benzamide is sourced from PubChem (CID 46700845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).