3,4-dichloro-N-[2-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-2-oxoethyl]benzamide

C20H19Cl2FN2O2 — CID 60544525

IUPAC3,4-dichloro-N-[2-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-2-oxoethyl]benzamide
SMILESO=C(NCC(=O)N1CCCC1Cc1cccc(F)c1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H19Cl2FN2O2/c21-17-7-6-14(11-18(17)22)20(27)24-12-19(26)25-8-2-5-16(25)10-13-3-1-4-15(23)9-13/h1,3-4,6-7,9,11,16H,2,5,8,10,12H2,(H,24,27)
InChIKeyPOQVNRLHIDZENG-UHFFFAOYSA-N
MW409.29 g/mol
LogP4.10
Rot. Bonds5

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

3,4-dichloro-N-[2-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-2-oxoethyl]benzamide (PubChem CID 60544525) has the molecular formula C20H19Cl2FN2O2 and a molecular weight of 409.29 g/mol. Its IUPAC name is 3,4-dichloro-N-[2-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-2-oxoethyl]benzamide.

Molecular Properties

Compound Name3,4-dichloro-N-[2-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-2-oxoethyl]benzamide
PubChem CID60544525
Molecular FormulaC20H19Cl2FN2O2
Molecular Weight409.29 g/mol
Exact Mass408.08
IUPAC Name3,4-dichloro-N-[2-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-2-oxoethyl]benzamide
SMILESO=C(NCC(=O)N1CCCC1Cc1cccc(F)c1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H19Cl2FN2O2/c21-17-7-6-14(11-18(17)22)20(27)24-12-19(26)25-8-2-5-16(25)10-13-3-1-4-15(23)9-13/h1,3-4,6-7,9,11,16H,2,5,8,10,12H2,(H,24,27)
InChIKeyPOQVNRLHIDZENG-UHFFFAOYSA-N
XLogP4.10
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.29
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[2-(2-benzylpyrrolidin-1-yl)-2-oxoethyl]-3-fluorobenzamide
CID 78839778
N-[2-[2-(aminomethyl)piperidin-1-yl]-2-oxoethyl]-3,4-dichlorobenzamide
CID 119467092
2-amino-1-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]ethanone;hydrochloride
CID 119296824
1-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-2-(2-methoxyethylamino)ethanone;hydrochloride
CID 119737074
N-[2-(2-benzylpyrrolidin-1-yl)-2-oxoethyl]-4-bromobenzamide
CID 112809261
4-tert-butyl-N-[2-[2-[(3-methoxyphenyl)methyl]pyrrolidin-1-yl]-2-oxoethyl]benzamide
CID 55955388
3-(4-chlorophenoxy)-1-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]propan-1-one
CID 55805134
N-[2-[2-[(3-methoxyphenyl)methyl]pyrrolidin-1-yl]-2-oxoethyl]-4-phenylbenzamide
CID 55956031
3-[[2-[(3-fluorophenyl)methyl]pyrrolidine-1-carbonyl]amino]propanoic acid
CID 122019188
1-[(2R)-2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone
CID 94106624
3-amino-N-[[1-[2-[[2-(3-fluorophenyl)acetyl]amino]acetyl]piperidin-2-yl]methyl]propanamide
CID 120578113
1-[2-[[2-(3-fluorophenyl)acetyl]amino]acetyl]pyrrolidine-2-carboxylic acid
CID 72523464

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[2-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-2-oxoethyl]benzamide?
The IUPAC name of 3,4-dichloro-N-[2-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-2-oxoethyl]benzamide (CID 60544525) is 3,4-dichloro-N-[2-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-2-oxoethyl]benzamide.
What is the SMILES notation for 3,4-dichloro-N-[2-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-2-oxoethyl]benzamide?
The canonical SMILES for 3,4-dichloro-N-[2-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-2-oxoethyl]benzamide is O=C(NCC(=O)N1CCCC1Cc1cccc(F)c1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3,4-dichloro-N-[2-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-2-oxoethyl]benzamide?
The InChIKey is POQVNRLHIDZENG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2FN2O2/c21-17-7-6-14(11-18(17)22)20(27)24-12-19(26)25-8-2-5-16(25)10-13-3-1-4-15(23)9-13/h1,3-4,6-7,9,11,16H,2,5,8,10,12H2,(H,24,27).
What are the key properties of 3,4-dichloro-N-[2-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-2-oxoethyl]benzamide?
3,4-dichloro-N-[2-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-2-oxoethyl]benzamide has a molecular weight of 409.29 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[2-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-2-oxoethyl]benzamide is sourced from PubChem (CID 60544525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).