3-fluoro-N-[(4-methylphenyl)methyl]-N-[3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]phenyl]benzamide

C28H29FN2O3 — CID 46057014

IUPAC3-fluoro-N-[(4-methylphenyl)methyl]-N-[3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]phenyl]benzamide
SMILESCc1ccc(CN(C(=O)c2cccc(F)c2)c2cccc(CC(=O)NCC3CCCO3)c2)cc1
InChIInChI=1S/C28H29FN2O3/c1-20-10-12-21(13-11-20)19-31(28(33)23-6-3-7-24(29)17-23)25-8-2-5-22(15-25)16-27(32)30-18-26-9-4-14-34-26/h2-3,5-8,10-13,15,17,26H,4,9,14,16,18-19H2,1H3,(H,30,32)
InChIKeyFLRLAAWVGIESQA-UHFFFAOYSA-N
MW460.55 g/mol
LogP4.82
Rot. Bonds8

About 3-fluoro-N-[(4-methylphenyl)methyl]-N-[3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]phenyl]benzamide

3-fluoro-N-[(4-methylphenyl)methyl]-N-[3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]phenyl]benzamide (PubChem CID 46057014) has the molecular formula C28H29FN2O3 and a molecular weight of 460.55 g/mol. Its IUPAC name is 3-fluoro-N-[(4-methylphenyl)methyl]-N-[3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]phenyl]benzamide.

Molecular Properties

Compound Name3-fluoro-N-[(4-methylphenyl)methyl]-N-[3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]phenyl]benzamide
PubChem CID46057014
Molecular FormulaC28H29FN2O3
Molecular Weight460.55 g/mol
Exact Mass460.22
IUPAC Name3-fluoro-N-[(4-methylphenyl)methyl]-N-[3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]phenyl]benzamide
SMILESCc1ccc(CN(C(=O)c2cccc(F)c2)c2cccc(CC(=O)NCC3CCCO3)c2)cc1
InChIInChI=1S/C28H29FN2O3/c1-20-10-12-21(13-11-20)19-31(28(33)23-6-3-7-24(29)17-23)25-8-2-5-22(15-25)16-27(32)30-18-26-9-4-14-34-26/h2-3,5-8,10-13,15,17,26H,4,9,14,16,18-19H2,1H3,(H,30,32)
InChIKeyFLRLAAWVGIESQA-UHFFFAOYSA-N
XLogP4.82
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.55
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-fluoro-N-[(3-fluorophenyl)methyl]-N-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]phenyl]benzamide
CID 93329337
N-[(3-fluorophenyl)methyl]-3-methoxy-N-[4-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]phenyl]benzamide
CID 93291337
(E)-N-[(4-fluorophenyl)methyl]-N-[3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]phenyl]-3-phenylprop-2-enamide
CID 42859509
N-benzyl-4-cyano-N-[3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]phenyl]benzamide
CID 46056725
2-(N-acetyl-3-fluoroanilino)-N-(oxolan-2-ylmethyl)acetamide
CID 113177577
N-[3-[2-(cyclopropylmethylamino)-2-oxoethyl]phenyl]-N-[(4-fluorophenyl)methyl]benzamide
CID 46056800
3-fluoro-N-[3-[2-(4-fluoroanilino)-2-oxoethyl]phenyl]-N-[(4-fluorophenyl)methyl]benzamide
CID 42859475
N-benzyl-N-[3-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]phenyl]-3-fluorobenzamide
CID 42859313
2-(4-methylphenyl)-N-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]acetamide
CID 112991346
N-benzyl-2,4-dichloro-N-[4-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]phenyl]benzamide
CID 42852869
3-N-ethyl-3-N-(3-methylphenyl)-1-N-(oxolan-2-ylmethyl)benzene-1,3-dicarboxamide
CID 109053113
2-[4-[benzyl-(2-methoxyacetyl)amino]phenyl]-N-(oxolan-2-ylmethyl)acetamide
CID 42852868

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[(4-methylphenyl)methyl]-N-[3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]phenyl]benzamide?
The IUPAC name of 3-fluoro-N-[(4-methylphenyl)methyl]-N-[3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]phenyl]benzamide (CID 46057014) is 3-fluoro-N-[(4-methylphenyl)methyl]-N-[3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]phenyl]benzamide.
What is the SMILES notation for 3-fluoro-N-[(4-methylphenyl)methyl]-N-[3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]phenyl]benzamide?
The canonical SMILES for 3-fluoro-N-[(4-methylphenyl)methyl]-N-[3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]phenyl]benzamide is Cc1ccc(CN(C(=O)c2cccc(F)c2)c2cccc(CC(=O)NCC3CCCO3)c2)cc1.
What is the InChIKey of 3-fluoro-N-[(4-methylphenyl)methyl]-N-[3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]phenyl]benzamide?
The InChIKey is FLRLAAWVGIESQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN2O3/c1-20-10-12-21(13-11-20)19-31(28(33)23-6-3-7-24(29)17-23)25-8-2-5-22(15-25)16-27(32)30-18-26-9-4-14-34-26/h2-3,5-8,10-13,15,17,26H,4,9,14,16,18-19H2,1H3,(H,30,32).
What are the key properties of 3-fluoro-N-[(4-methylphenyl)methyl]-N-[3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]phenyl]benzamide?
3-fluoro-N-[(4-methylphenyl)methyl]-N-[3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]phenyl]benzamide has a molecular weight of 460.55 g/mol, XLogP of 4.82, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[(4-methylphenyl)methyl]-N-[3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]phenyl]benzamide is sourced from PubChem (CID 46057014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).