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

C27H33ClFN3O2 — CID 514988

IUPACN-[3-(4-benzylpiperidin-1-yl)propyl]-N-(3-chloro-4-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carboxamide
SMILESCN1CC(C(=O)N(CCCN2CCC(Cc3ccccc3)CC2)c2ccc(F)c(Cl)c2)CC1=O
InChIInChI=1S/C27H33ClFN3O2/c1-30-19-22(17-26(30)33)27(34)32(23-8-9-25(29)24(28)18-23)13-5-12-31-14-10-21(11-15-31)16-20-6-3-2-4-7-20/h2-4,6-9,18,21-22H,5,10-17,19H2,1H3
InChIKeyBGOSGXDNBGSAJC-UHFFFAOYSA-N
MW486.03 g/mol
LogP4.64
Rot. Bonds8

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

N-[3-(4-benzylpiperidin-1-yl)propyl]-N-(3-chloro-4-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carboxamide (PubChem CID 514988) has the molecular formula C27H33ClFN3O2 and a molecular weight of 486.03 g/mol. Its IUPAC name is N-[3-(4-benzylpiperidin-1-yl)propyl]-N-(3-chloro-4-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-(4-benzylpiperidin-1-yl)propyl]-N-(3-chloro-4-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carboxamide
PubChem CID514988
Molecular FormulaC27H33ClFN3O2
Molecular Weight486.03 g/mol
Exact Mass485.22
IUPAC NameN-[3-(4-benzylpiperidin-1-yl)propyl]-N-(3-chloro-4-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carboxamide
SMILESCN1CC(C(=O)N(CCCN2CCC(Cc3ccccc3)CC2)c2ccc(F)c(Cl)c2)CC1=O
InChIInChI=1S/C27H33ClFN3O2/c1-30-19-22(17-26(30)33)27(34)32(23-8-9-25(29)24(28)18-23)13-5-12-31-14-10-21(11-15-31)16-20-6-3-2-4-7-20/h2-4,6-9,18,21-22H,5,10-17,19H2,1H3
InChIKeyBGOSGXDNBGSAJC-UHFFFAOYSA-N
XLogP4.64
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.03
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-benzylpiperidin-1-yl)propyl]-N-(3-chloro-4-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of N-[3-(4-benzylpiperidin-1-yl)propyl]-N-(3-chloro-4-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carboxamide (CID 514988) is N-[3-(4-benzylpiperidin-1-yl)propyl]-N-(3-chloro-4-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-[3-(4-benzylpiperidin-1-yl)propyl]-N-(3-chloro-4-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for N-[3-(4-benzylpiperidin-1-yl)propyl]-N-(3-chloro-4-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carboxamide is CN1CC(C(=O)N(CCCN2CCC(Cc3ccccc3)CC2)c2ccc(F)c(Cl)c2)CC1=O.
What is the InChIKey of N-[3-(4-benzylpiperidin-1-yl)propyl]-N-(3-chloro-4-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carboxamide?
The InChIKey is BGOSGXDNBGSAJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClFN3O2/c1-30-19-22(17-26(30)33)27(34)32(23-8-9-25(29)24(28)18-23)13-5-12-31-14-10-21(11-15-31)16-20-6-3-2-4-7-20/h2-4,6-9,18,21-22H,5,10-17,19H2,1H3.
What are the key properties of N-[3-(4-benzylpiperidin-1-yl)propyl]-N-(3-chloro-4-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carboxamide?
N-[3-(4-benzylpiperidin-1-yl)propyl]-N-(3-chloro-4-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carboxamide has a molecular weight of 486.03 g/mol, XLogP of 4.64, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-benzylpiperidin-1-yl)propyl]-N-(3-chloro-4-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 514988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).