N-[(3S,4R)-1-[(3-fluorophenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]benzamide

C19H21FN2O2 — CID 110202550

IUPACN-[(3S,4R)-1-[(3-fluorophenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]benzamide
SMILESO=C(N[C@@H]1CN(Cc2cccc(F)c2)C[C@H]1CO)c1ccccc1
InChIInChI=1S/C19H21FN2O2/c20-17-8-4-5-14(9-17)10-22-11-16(13-23)18(12-22)21-19(24)15-6-2-1-3-7-15/h1-9,16,18,23H,10-13H2,(H,21,24)/t16-,18+/m0/s1
InChIKeyXAXGJAHNWUAJSI-FUHWJXTLSA-N
MW328.39 g/mol
LogP2.05
Rot. Bonds5

About N-[(3S,4R)-1-[(3-fluorophenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]benzamide

N-[(3S,4R)-1-[(3-fluorophenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]benzamide (PubChem CID 110202550) has the molecular formula C19H21FN2O2 and a molecular weight of 328.39 g/mol. Its IUPAC name is N-[(3S,4R)-1-[(3-fluorophenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]benzamide.

Molecular Properties

Compound NameN-[(3S,4R)-1-[(3-fluorophenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]benzamide
PubChem CID110202550
Molecular FormulaC19H21FN2O2
Molecular Weight328.39 g/mol
Exact Mass328.16
IUPAC NameN-[(3S,4R)-1-[(3-fluorophenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]benzamide
SMILESO=C(N[C@@H]1CN(Cc2cccc(F)c2)C[C@H]1CO)c1ccccc1
InChIInChI=1S/C19H21FN2O2/c20-17-8-4-5-14(9-17)10-22-11-16(13-23)18(12-22)21-19(24)15-6-2-1-3-7-15/h1-9,16,18,23H,10-13H2,(H,21,24)/t16-,18+/m0/s1
InChIKeyXAXGJAHNWUAJSI-FUHWJXTLSA-N
XLogP2.05
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-{[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl}benzamide
CID 5494422
N-[(2S)-1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
CID 2097244
N-(8-Benzyl-8-aza-bicyclo[3.2.1]oct-3-yl)-3-fluoro-benzamide
CID 3217171
N-[2-(4-Fluoro-phenyl)-1-(pyrrolidine-1-carbonyl)-vinyl]-benzamide
CID 5762396
2-fluoro-N-[(2S)-3-methyl-1-oxo-1-(2-phenylethylamino)butan-2-yl]benzamide
CID 7610454
N-{1-[(2-Fluoro-benzylcarbamoyl)-methyl]-piperidin-4-yl}-benzamide
CID 650083
(S)-3-fluoro-N-isobutyl-2-methyl-N-(pyrrolidin-3-yl)benzamide
CID 11323414
N-(((S)-1-((R)-3-amino-4-(2-fluorophenyl)butyl)pyrrolidin-2-yl)methyl)benzamide
CID 11703413
4''''-Fluoro-biphenyl-4-carboxylic acid (1-benzyl-pyrrolidin-3-yl)-amide
CID 44394618
3''''-Fluoro-biphenyl-4-carboxylic acid (1-benzyl-pyrrolidin-3-yl)-amide
CID 44394629
(R)-N-(2-((1-benzylpyrrolidin-3-yl)amino)-2-oxoethyl)-3-(trifluoromethyl)benzamide
CID 44453592
N-(((S)-1-((R)-3-amino-4-(2-fluorophenyl)butanoyl)pyrrolidin-2-yl)methyl)-4-fluorobenzamide
CID 45267371

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-1-[(3-fluorophenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]benzamide?
The IUPAC name of N-[(3S,4R)-1-[(3-fluorophenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]benzamide (CID 110202550) is N-[(3S,4R)-1-[(3-fluorophenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]benzamide.
What is the SMILES notation for N-[(3S,4R)-1-[(3-fluorophenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]benzamide?
The canonical SMILES for N-[(3S,4R)-1-[(3-fluorophenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]benzamide is O=C(N[C@@H]1CN(Cc2cccc(F)c2)C[C@H]1CO)c1ccccc1.
What is the InChIKey of N-[(3S,4R)-1-[(3-fluorophenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]benzamide?
The InChIKey is XAXGJAHNWUAJSI-FUHWJXTLSA-N. The full InChI is InChI=1S/C19H21FN2O2/c20-17-8-4-5-14(9-17)10-22-11-16(13-23)18(12-22)21-19(24)15-6-2-1-3-7-15/h1-9,16,18,23H,10-13H2,(H,21,24)/t16-,18+/m0/s1.
What are the key properties of N-[(3S,4R)-1-[(3-fluorophenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]benzamide?
N-[(3S,4R)-1-[(3-fluorophenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]benzamide has a molecular weight of 328.39 g/mol, XLogP of 2.05, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-1-[(3-fluorophenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]benzamide is sourced from PubChem (CID 110202550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).