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

C20H21N3O2 — CID 110202561

IUPACN-[(3S,4R)-1-[(3-cyanophenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]benzamide
SMILESN#Cc1cccc(CN2C[C@@H](CO)[C@H](NC(=O)c3ccccc3)C2)c1
InChIInChI=1S/C20H21N3O2/c21-10-15-5-4-6-16(9-15)11-23-12-18(14-24)19(13-23)22-20(25)17-7-2-1-3-8-17/h1-9,18-19,24H,11-14H2,(H,22,25)/t18-,19+/m0/s1
InChIKeyOFXPTIZENPSBTJ-RBUKOAKNSA-N
MW335.41 g/mol
LogP1.78
Rot. Bonds5

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

N-[(3S,4R)-1-[(3-cyanophenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]benzamide (PubChem CID 110202561) has the molecular formula C20H21N3O2 and a molecular weight of 335.41 g/mol. Its IUPAC name is N-[(3S,4R)-1-[(3-cyanophenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]benzamide.

Molecular Properties

Compound NameN-[(3S,4R)-1-[(3-cyanophenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]benzamide
PubChem CID110202561
Molecular FormulaC20H21N3O2
Molecular Weight335.41 g/mol
Exact Mass335.16
IUPAC NameN-[(3S,4R)-1-[(3-cyanophenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]benzamide
SMILESN#Cc1cccc(CN2C[C@@H](CO)[C@H](NC(=O)c3ccccc3)C2)c1
InChIInChI=1S/C20H21N3O2/c21-10-15-5-4-6-16(9-15)11-23-12-18(14-24)19(13-23)22-20(25)17-7-2-1-3-8-17/h1-9,18-19,24H,11-14H2,(H,22,25)/t18-,19+/m0/s1
InChIKeyOFXPTIZENPSBTJ-RBUKOAKNSA-N
XLogP1.78
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-cyano-N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]benzamide
CID 122195638
US10723742, Example 70
CID 135339586
US10723742, Example 63
CID 135339656
N-[2-[[(3R)-1-[(4-cyanophenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 44453563
N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-3-phenylbenzamide
CID 70681357
N-{1-[(3-Fluorophenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-YL}benzamide
CID 110202550
N-{1-[(3,5-Difluorophenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-YL}benzamide
CID 110202560
N-{1-[(2,4-Difluorophenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-YL}benzamide
CID 110202563
N-{1-[(4-Fluorophenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-YL}benzamide
CID 110202565
N-(1-benzoylpyrrolidin-3-yl)benzamide
CID 15445387
US10723742, Example 46
CID 135339453
US10723742, Example 32
CID 135339458

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-1-[(3-cyanophenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]benzamide?
The IUPAC name of N-[(3S,4R)-1-[(3-cyanophenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]benzamide (CID 110202561) is N-[(3S,4R)-1-[(3-cyanophenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]benzamide.
What is the SMILES notation for N-[(3S,4R)-1-[(3-cyanophenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]benzamide?
The canonical SMILES for N-[(3S,4R)-1-[(3-cyanophenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]benzamide is N#Cc1cccc(CN2C[C@@H](CO)[C@H](NC(=O)c3ccccc3)C2)c1.
What is the InChIKey of N-[(3S,4R)-1-[(3-cyanophenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]benzamide?
The InChIKey is OFXPTIZENPSBTJ-RBUKOAKNSA-N. The full InChI is InChI=1S/C20H21N3O2/c21-10-15-5-4-6-16(9-15)11-23-12-18(14-24)19(13-23)22-20(25)17-7-2-1-3-8-17/h1-9,18-19,24H,11-14H2,(H,22,25)/t18-,19+/m0/s1.
What are the key properties of N-[(3S,4R)-1-[(3-cyanophenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]benzamide?
N-[(3S,4R)-1-[(3-cyanophenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]benzamide has a molecular weight of 335.41 g/mol, XLogP of 1.78, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-1-[(3-cyanophenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]benzamide is sourced from PubChem (CID 110202561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).