3-[[(2S)-2-[2-(4-fluorophenyl)-2-oxoethyl]pyrrolidin-1-yl]methyl]benzamide

C20H21FN2O2 — CID 97011036

IUPAC3-[[(2S)-2-[2-(4-fluorophenyl)-2-oxoethyl]pyrrolidin-1-yl]methyl]benzamide
SMILESNC(=O)c1cccc(CN2CCC[C@H]2CC(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C20H21FN2O2/c21-17-8-6-15(7-9-17)19(24)12-18-5-2-10-23(18)13-14-3-1-4-16(11-14)20(22)25/h1,3-4,6-9,11,18H,2,5,10,12-13H2,(H2,22,25)/t18-/m0/s1
InChIKeyPGIDJARQYWAPQV-SFHVURJKSA-N
MW340.40 g/mol
LogP3.16
Rot. Bonds6

About 3-[[(2S)-2-[2-(4-fluorophenyl)-2-oxoethyl]pyrrolidin-1-yl]methyl]benzamide

3-[[(2S)-2-[2-(4-fluorophenyl)-2-oxoethyl]pyrrolidin-1-yl]methyl]benzamide (PubChem CID 97011036) has the molecular formula C20H21FN2O2 and a molecular weight of 340.40 g/mol. Its IUPAC name is 3-[[(2S)-2-[2-(4-fluorophenyl)-2-oxoethyl]pyrrolidin-1-yl]methyl]benzamide.

Molecular Properties

Compound Name3-[[(2S)-2-[2-(4-fluorophenyl)-2-oxoethyl]pyrrolidin-1-yl]methyl]benzamide
PubChem CID97011036
Molecular FormulaC20H21FN2O2
Molecular Weight340.40 g/mol
Exact Mass340.16
IUPAC Name3-[[(2S)-2-[2-(4-fluorophenyl)-2-oxoethyl]pyrrolidin-1-yl]methyl]benzamide
SMILESNC(=O)c1cccc(CN2CCC[C@H]2CC(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C20H21FN2O2/c21-17-8-6-15(7-9-17)19(24)12-18-5-2-10-23(18)13-14-3-1-4-16(11-14)20(22)25/h1,3-4,6-9,11,18H,2,5,10,12-13H2,(H2,22,25)/t18-/m0/s1
InChIKeyPGIDJARQYWAPQV-SFHVURJKSA-N
XLogP3.16
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1-benzylpyrrolidin-2-yl)-1-phenylethanone
CID 122375252
3-[[2-(methylaminomethyl)pyrrolidin-1-yl]methyl]benzamide;hydrochloride
CID 119928553
1-(4-fluorophenyl)-2-[1-(quinolin-8-ylmethyl)pyrrolidin-2-yl]ethanone
CID 86780789
tert-butyl N-[[(2S)-1-[(3-carbamoylphenyl)methyl]piperidin-2-yl]methyl]carbamate
CID 94375785
3-[[2-(1H-imidazol-2-yl)piperidin-1-yl]methyl]benzamide
CID 126787531
3-[(1-benzylpyrrolidin-2-yl)methylcarbamoylamino]benzamide
CID 136525958
3-fluoro-4-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzamide
CID 66261343
2-[1-[(3-chlorophenyl)methyl]piperidin-2-yl]acetamide
CID 69347873
3-[[2-(2-methylpropyl)pyrrolidin-1-yl]methyl]benzoic acid
CID 122028646
3-[[2-(aminomethyl)pyrrolidin-1-yl]methyl]-4-fluorobenzamide
CID 113284506
1-(4-fluorophenyl)-2-[1-(piperidin-3-ylmethyl)pyrrolidin-2-yl]ethanone
CID 120854199
2-[(2R)-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-2-yl]acetamide
CID 52813145

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-[2-(4-fluorophenyl)-2-oxoethyl]pyrrolidin-1-yl]methyl]benzamide?
The IUPAC name of 3-[[(2S)-2-[2-(4-fluorophenyl)-2-oxoethyl]pyrrolidin-1-yl]methyl]benzamide (CID 97011036) is 3-[[(2S)-2-[2-(4-fluorophenyl)-2-oxoethyl]pyrrolidin-1-yl]methyl]benzamide.
What is the SMILES notation for 3-[[(2S)-2-[2-(4-fluorophenyl)-2-oxoethyl]pyrrolidin-1-yl]methyl]benzamide?
The canonical SMILES for 3-[[(2S)-2-[2-(4-fluorophenyl)-2-oxoethyl]pyrrolidin-1-yl]methyl]benzamide is NC(=O)c1cccc(CN2CCC[C@H]2CC(=O)c2ccc(F)cc2)c1.
What is the InChIKey of 3-[[(2S)-2-[2-(4-fluorophenyl)-2-oxoethyl]pyrrolidin-1-yl]methyl]benzamide?
The InChIKey is PGIDJARQYWAPQV-SFHVURJKSA-N. The full InChI is InChI=1S/C20H21FN2O2/c21-17-8-6-15(7-9-17)19(24)12-18-5-2-10-23(18)13-14-3-1-4-16(11-14)20(22)25/h1,3-4,6-9,11,18H,2,5,10,12-13H2,(H2,22,25)/t18-/m0/s1.
What are the key properties of 3-[[(2S)-2-[2-(4-fluorophenyl)-2-oxoethyl]pyrrolidin-1-yl]methyl]benzamide?
3-[[(2S)-2-[2-(4-fluorophenyl)-2-oxoethyl]pyrrolidin-1-yl]methyl]benzamide has a molecular weight of 340.40 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-2-[2-(4-fluorophenyl)-2-oxoethyl]pyrrolidin-1-yl]methyl]benzamide is sourced from PubChem (CID 97011036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).