N-[2-(4-benzylpiperidin-1-yl)ethyl]-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide

C25H29ClFN3O2 — CID 20968453

IUPACN-[2-(4-benzylpiperidin-1-yl)ethyl]-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
SMILESO=C(NCCN1CCC(Cc2ccccc2)CC1)C1CC(=O)N(c2ccc(F)c(Cl)c2)C1
InChIInChI=1S/C25H29ClFN3O2/c26-22-16-21(6-7-23(22)27)30-17-20(15-24(30)31)25(32)28-10-13-29-11-8-19(9-12-29)14-18-4-2-1-3-5-18/h1-7,16,19-20H,8-15,17H2,(H,28,32)
InChIKeyHNJDBKCEIXKLIJ-UHFFFAOYSA-N
MW457.98 g/mol
LogP3.90
Rot. Bonds7

About N-[2-(4-benzylpiperidin-1-yl)ethyl]-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide

N-[2-(4-benzylpiperidin-1-yl)ethyl]-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 20968453) has the molecular formula C25H29ClFN3O2 and a molecular weight of 457.98 g/mol. Its IUPAC name is N-[2-(4-benzylpiperidin-1-yl)ethyl]-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(4-benzylpiperidin-1-yl)ethyl]-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID20968453
Molecular FormulaC25H29ClFN3O2
Molecular Weight457.98 g/mol
Exact Mass457.19
IUPAC NameN-[2-(4-benzylpiperidin-1-yl)ethyl]-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
SMILESO=C(NCCN1CCC(Cc2ccccc2)CC1)C1CC(=O)N(c2ccc(F)c(Cl)c2)C1
InChIInChI=1S/C25H29ClFN3O2/c26-22-16-21(6-7-23(22)27)30-17-20(15-24(30)31)25(32)28-10-13-29-11-8-19(9-12-29)14-18-4-2-1-3-5-18/h1-7,16,19-20H,8-15,17H2,(H,28,32)
InChIKeyHNJDBKCEIXKLIJ-UHFFFAOYSA-N
XLogP3.90
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.98
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-chloro-4-fluorophenyl)-N-[3-(4-methylpiperidin-1-yl)propyl]-5-oxopyrrolidine-3-carboxamide
CID 5072256
2-[[1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]ethyl-dimethylazanium
CID 3469819
1-(3-chloro-4-fluorophenyl)-N-[2-(dimethylamino)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 3469820
(3S)-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 776720
(3R)-1-(3-chloro-4-fluorophenyl)-5-oxo-N-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
CID 29094993
1-(3-chloro-4-fluorophenyl)-N-[3-(diethylamino)propyl]-5-oxopyrrolidine-3-carboxamide
CID 17225427
(3R)-N-benzyl-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 754074
1-(3-chloro-4-methylphenyl)-N-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 113187806
(3R)-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 99995046
(3S)-1-(3-chloro-4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 29094847
7-[[1-(4-chloro-3-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]heptanoic acid
CID 120524006
(3R)-1-[4-[2-(3-chloro-4-fluoroanilino)-2-oxoethoxy]phenyl]-5-oxo-N-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 126160823

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-benzylpiperidin-1-yl)ethyl]-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of N-[2-(4-benzylpiperidin-1-yl)ethyl]-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide (CID 20968453) is N-[2-(4-benzylpiperidin-1-yl)ethyl]-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-[2-(4-benzylpiperidin-1-yl)ethyl]-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for N-[2-(4-benzylpiperidin-1-yl)ethyl]-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide is O=C(NCCN1CCC(Cc2ccccc2)CC1)C1CC(=O)N(c2ccc(F)c(Cl)c2)C1.
What is the InChIKey of N-[2-(4-benzylpiperidin-1-yl)ethyl]-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is HNJDBKCEIXKLIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClFN3O2/c26-22-16-21(6-7-23(22)27)30-17-20(15-24(30)31)25(32)28-10-13-29-11-8-19(9-12-29)14-18-4-2-1-3-5-18/h1-7,16,19-20H,8-15,17H2,(H,28,32).
What are the key properties of N-[2-(4-benzylpiperidin-1-yl)ethyl]-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide?
N-[2-(4-benzylpiperidin-1-yl)ethyl]-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 457.98 g/mol, XLogP of 3.90, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-benzylpiperidin-1-yl)ethyl]-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 20968453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).