2-[(3-fluoro-4-methylphenyl)methyl]-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]benzamide

C21H25FN2O2 — CID 91838823

IUPAC2-[(3-fluoro-4-methylphenyl)methyl]-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]benzamide
SMILESCc1ccc(Cc2ccccc2C(=O)N[C@@H]2C[C@@H](CO)N(C)C2)cc1F
InChIInChI=1S/C21H25FN2O2/c1-14-7-8-15(10-20(14)22)9-16-5-3-4-6-19(16)21(26)23-17-11-18(13-25)24(2)12-17/h3-8,10,17-18,25H,9,11-13H2,1-2H3,(H,23,26)/t17-,18+/m1/s1
InChIKeyQVRIRXZYYTUIRF-MSOLQXFVSA-N
MW356.44 g/mol
LogP2.52
Rot. Bonds5

About 2-[(3-fluoro-4-methylphenyl)methyl]-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]benzamide

2-[(3-fluoro-4-methylphenyl)methyl]-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]benzamide (PubChem CID 91838823) has the molecular formula C21H25FN2O2 and a molecular weight of 356.44 g/mol. Its IUPAC name is 2-[(3-fluoro-4-methylphenyl)methyl]-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]benzamide.

Molecular Properties

Compound Name2-[(3-fluoro-4-methylphenyl)methyl]-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]benzamide
PubChem CID91838823
Molecular FormulaC21H25FN2O2
Molecular Weight356.44 g/mol
Exact Mass356.19
IUPAC Name2-[(3-fluoro-4-methylphenyl)methyl]-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]benzamide
SMILESCc1ccc(Cc2ccccc2C(=O)N[C@@H]2C[C@@H](CO)N(C)C2)cc1F
InChIInChI=1S/C21H25FN2O2/c1-14-7-8-15(10-20(14)22)9-16-5-3-4-6-19(16)21(26)23-17-11-18(13-25)24(2)12-17/h3-8,10,17-18,25H,9,11-13H2,1-2H3,(H,23,26)/t17-,18+/m1/s1
InChIKeyQVRIRXZYYTUIRF-MSOLQXFVSA-N
XLogP2.52
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.44
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluoro-4-methylphenyl)methyl]-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]benzamide?
The IUPAC name of 2-[(3-fluoro-4-methylphenyl)methyl]-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]benzamide (CID 91838823) is 2-[(3-fluoro-4-methylphenyl)methyl]-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]benzamide.
What is the SMILES notation for 2-[(3-fluoro-4-methylphenyl)methyl]-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]benzamide?
The canonical SMILES for 2-[(3-fluoro-4-methylphenyl)methyl]-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]benzamide is Cc1ccc(Cc2ccccc2C(=O)N[C@@H]2C[C@@H](CO)N(C)C2)cc1F.
What is the InChIKey of 2-[(3-fluoro-4-methylphenyl)methyl]-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]benzamide?
The InChIKey is QVRIRXZYYTUIRF-MSOLQXFVSA-N. The full InChI is InChI=1S/C21H25FN2O2/c1-14-7-8-15(10-20(14)22)9-16-5-3-4-6-19(16)21(26)23-17-11-18(13-25)24(2)12-17/h3-8,10,17-18,25H,9,11-13H2,1-2H3,(H,23,26)/t17-,18+/m1/s1.
What are the key properties of 2-[(3-fluoro-4-methylphenyl)methyl]-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]benzamide?
2-[(3-fluoro-4-methylphenyl)methyl]-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]benzamide has a molecular weight of 356.44 g/mol, XLogP of 2.52, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluoro-4-methylphenyl)methyl]-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]benzamide is sourced from PubChem (CID 91838823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).