4-(3-aminoprop-1-ynyl)-2-fluoro-N-[(3-methylcyclopentyl)methyl]benzamide

C17H21FN2O — CID 107414978

IUPAC4-(3-aminoprop-1-ynyl)-2-fluoro-N-[(3-methylcyclopentyl)methyl]benzamide
SMILESCC1CCC(CNC(=O)c2ccc(C#CCN)cc2F)C1
InChIInChI=1S/C17H21FN2O/c1-12-4-5-14(9-12)11-20-17(21)15-7-6-13(3-2-8-19)10-16(15)18/h6-7,10,12,14H,4-5,8-9,11,19H2,1H3,(H,20,21)
InChIKeyQAFIVVASSFHPFA-UHFFFAOYSA-N
MW288.37 g/mol
LogP2.30
Rot. Bonds3

About 4-(3-aminoprop-1-ynyl)-2-fluoro-N-[(3-methylcyclopentyl)methyl]benzamide

4-(3-aminoprop-1-ynyl)-2-fluoro-N-[(3-methylcyclopentyl)methyl]benzamide (PubChem CID 107414978) has the molecular formula C17H21FN2O and a molecular weight of 288.37 g/mol. Its IUPAC name is 4-(3-aminoprop-1-ynyl)-2-fluoro-N-[(3-methylcyclopentyl)methyl]benzamide.

Molecular Properties

Compound Name4-(3-aminoprop-1-ynyl)-2-fluoro-N-[(3-methylcyclopentyl)methyl]benzamide
PubChem CID107414978
Molecular FormulaC17H21FN2O
Molecular Weight288.37 g/mol
Exact Mass288.16
IUPAC Name4-(3-aminoprop-1-ynyl)-2-fluoro-N-[(3-methylcyclopentyl)methyl]benzamide
SMILESCC1CCC(CNC(=O)c2ccc(C#CCN)cc2F)C1
InChIInChI=1S/C17H21FN2O/c1-12-4-5-14(9-12)11-20-17(21)15-7-6-13(3-2-8-19)10-16(15)18/h6-7,10,12,14H,4-5,8-9,11,19H2,1H3,(H,20,21)
InChIKeyQAFIVVASSFHPFA-UHFFFAOYSA-N
XLogP2.30
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 52.30
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

4-(3-aminoprop-1-ynyl)-2-fluoro-N-(oxan-4-ylmethyl)benzamide
CID 63705769
4-(3-aminoprop-1-ynyl)-2-fluoro-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide
CID 106027566
N-(cyclobutylmethyl)-2-fluoro-4-(3-hydroxyprop-1-ynyl)benzamide
CID 60816128
4-(3-aminoprop-1-ynyl)-2-fluoro-N-(2,2,2-trifluoroethyl)benzamide
CID 54921728
5-(3-aminoprop-1-ynyl)-2-fluoro-N-[(2-methylcyclopentyl)methyl]benzamide
CID 107420316
4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-[(3-methylcyclopentyl)methyl]benzamide
CID 107414962
4,5-difluoro-2-[(3-methylcyclopentyl)methylcarbamoyl]benzoic acid
CID 107411339
4-(3-aminoprop-1-ynyl)-2-fluoro-N-(3-methylsulfanylpropyl)benzamide
CID 63961199
4-(3-aminoprop-1-ynyl)-N-[2-(diethylamino)ethyl]-2-fluorobenzamide
CID 60820857
4-(3-aminoprop-1-ynyl)-2-fluoro-N-[2-(methanesulfonamido)ethyl]benzamide
CID 60822006
4-(3-aminoprop-1-ynyl)-3-chloro-N-[(3-methylcyclopentyl)methyl]benzamide
CID 107414997
4-(3-aminoprop-1-ynyl)-2-fluoro-N-heptan-2-ylbenzamide
CID 61466718

Frequently Asked Questions

What is the IUPAC name of 4-(3-aminoprop-1-ynyl)-2-fluoro-N-[(3-methylcyclopentyl)methyl]benzamide?
The IUPAC name of 4-(3-aminoprop-1-ynyl)-2-fluoro-N-[(3-methylcyclopentyl)methyl]benzamide (CID 107414978) is 4-(3-aminoprop-1-ynyl)-2-fluoro-N-[(3-methylcyclopentyl)methyl]benzamide.
What is the SMILES notation for 4-(3-aminoprop-1-ynyl)-2-fluoro-N-[(3-methylcyclopentyl)methyl]benzamide?
The canonical SMILES for 4-(3-aminoprop-1-ynyl)-2-fluoro-N-[(3-methylcyclopentyl)methyl]benzamide is CC1CCC(CNC(=O)c2ccc(C#CCN)cc2F)C1.
What is the InChIKey of 4-(3-aminoprop-1-ynyl)-2-fluoro-N-[(3-methylcyclopentyl)methyl]benzamide?
The InChIKey is QAFIVVASSFHPFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN2O/c1-12-4-5-14(9-12)11-20-17(21)15-7-6-13(3-2-8-19)10-16(15)18/h6-7,10,12,14H,4-5,8-9,11,19H2,1H3,(H,20,21).
What are the key properties of 4-(3-aminoprop-1-ynyl)-2-fluoro-N-[(3-methylcyclopentyl)methyl]benzamide?
4-(3-aminoprop-1-ynyl)-2-fluoro-N-[(3-methylcyclopentyl)methyl]benzamide has a molecular weight of 288.37 g/mol, XLogP of 2.30, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminoprop-1-ynyl)-2-fluoro-N-[(3-methylcyclopentyl)methyl]benzamide is sourced from PubChem (CID 107414978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).