N-(3,5-difluoro-4-pyrrolidin-1-ylphenyl)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide

C23H25F2N3O2 — CID 55891516

IUPACN-(3,5-difluoro-4-pyrrolidin-1-ylphenyl)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
SMILESCc1ccc(CN2CC(C(=O)Nc3cc(F)c(N4CCCC4)c(F)c3)CC2=O)cc1
InChIInChI=1S/C23H25F2N3O2/c1-15-4-6-16(7-5-15)13-28-14-17(10-21(28)29)23(30)26-18-11-19(24)22(20(25)12-18)27-8-2-3-9-27/h4-7,11-12,17H,2-3,8-10,13-14H2,1H3,(H,26,30)
InChIKeyHTEQGIZXUOJVTM-UHFFFAOYSA-N
MW413.47 g/mol
LogP3.86
Rot. Bonds5

About N-(3,5-difluoro-4-pyrrolidin-1-ylphenyl)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide

N-(3,5-difluoro-4-pyrrolidin-1-ylphenyl)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 55891516) has the molecular formula C23H25F2N3O2 and a molecular weight of 413.47 g/mol. Its IUPAC name is N-(3,5-difluoro-4-pyrrolidin-1-ylphenyl)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-(3,5-difluoro-4-pyrrolidin-1-ylphenyl)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
PubChem CID55891516
Molecular FormulaC23H25F2N3O2
Molecular Weight413.47 g/mol
Exact Mass413.19
IUPAC NameN-(3,5-difluoro-4-pyrrolidin-1-ylphenyl)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
SMILESCc1ccc(CN2CC(C(=O)Nc3cc(F)c(N4CCCC4)c(F)c3)CC2=O)cc1
InChIInChI=1S/C23H25F2N3O2/c1-15-4-6-16(7-5-15)13-28-14-17(10-21(28)29)23(30)26-18-11-19(24)22(20(25)12-18)27-8-2-3-9-27/h4-7,11-12,17H,2-3,8-10,13-14H2,1H3,(H,26,30)
InChIKeyHTEQGIZXUOJVTM-UHFFFAOYSA-N
XLogP3.86
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

(3S)-1-[(4-methylphenyl)methyl]-5-oxo-N-(4-piperidin-1-ylphenyl)pyrrolidine-3-carboxamide
CID 7409309
(3S)-N-(4-fluorophenyl)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 7733138
(3S)-N-(4-amino-3,5-dichlorophenyl)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 51858383
(3R)-N-(4-chloro-2-fluorophenyl)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 7774556
3-[[1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]amino]benzoic acid
CID 50928066
N-(3-bromophenyl)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 45132860
(3S)-1-[(4-methoxyphenyl)methyl]-N-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 93017840
N-(4-methoxyphenyl)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 51064472
N-(2,4-dimethylphenyl)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 45132865
ethyl 4-[[(3R)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 8885474
(3S)-N'-(4-fluorobenzoyl)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbohydrazide
CID 2460845
(3R)-N-[4-(dimethylsulfamoyl)phenyl]-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 9494959

Frequently Asked Questions

What is the IUPAC name of N-(3,5-difluoro-4-pyrrolidin-1-ylphenyl)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of N-(3,5-difluoro-4-pyrrolidin-1-ylphenyl)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide (CID 55891516) is N-(3,5-difluoro-4-pyrrolidin-1-ylphenyl)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-(3,5-difluoro-4-pyrrolidin-1-ylphenyl)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for N-(3,5-difluoro-4-pyrrolidin-1-ylphenyl)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide is Cc1ccc(CN2CC(C(=O)Nc3cc(F)c(N4CCCC4)c(F)c3)CC2=O)cc1.
What is the InChIKey of N-(3,5-difluoro-4-pyrrolidin-1-ylphenyl)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is HTEQGIZXUOJVTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2N3O2/c1-15-4-6-16(7-5-15)13-28-14-17(10-21(28)29)23(30)26-18-11-19(24)22(20(25)12-18)27-8-2-3-9-27/h4-7,11-12,17H,2-3,8-10,13-14H2,1H3,(H,26,30).
What are the key properties of N-(3,5-difluoro-4-pyrrolidin-1-ylphenyl)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide?
N-(3,5-difluoro-4-pyrrolidin-1-ylphenyl)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 413.47 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-difluoro-4-pyrrolidin-1-ylphenyl)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 55891516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).