5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one

C22H21ClF4N2O3 — CID 45249274

IUPAC5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one
SMILESO=C1CCC(CCNCc2cc3c(cc2Cl)OCO3)N1Cc1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C22H21ClF4N2O3/c23-17-9-20-19(31-12-32-20)7-14(17)10-28-6-5-16-3-4-21(30)29(16)11-13-1-2-15(8-18(13)24)22(25,26)27/h1-2,7-9,16,28H,3-6,10-12H2
InChIKeyDEZGWRVABUKHQT-UHFFFAOYSA-N
MW472.87 g/mol
LogP4.90
Rot. Bonds7

About 5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one

5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one (PubChem CID 45249274) has the molecular formula C22H21ClF4N2O3 and a molecular weight of 472.87 g/mol. Its IUPAC name is 5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one
PubChem CID45249274
Molecular FormulaC22H21ClF4N2O3
Molecular Weight472.87 g/mol
Exact Mass472.12
IUPAC Name5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one
SMILESO=C1CCC(CCNCc2cc3c(cc2Cl)OCO3)N1Cc1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C22H21ClF4N2O3/c23-17-9-20-19(31-12-32-20)7-14(17)10-28-6-5-16-3-4-21(30)29(16)11-13-1-2-15(8-18(13)24)22(25,26)27/h1-2,7-9,16,28H,3-6,10-12H2
InChIKeyDEZGWRVABUKHQT-UHFFFAOYSA-N
XLogP4.90
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.87
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(5S)-5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-1-[(2,3-difluorophenyl)methyl]pyrrolidin-2-one
CID 42371726
(5S)-5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-1-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-2-one
CID 26317065
5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-1-(naphthalen-1-ylmethyl)pyrrolidin-2-one
CID 45210493
1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-5-[2-(prop-2-enylamino)ethyl]pyrrolidin-2-one
CID 45194873
(5R)-5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-1-[2-(2-fluorophenyl)ethyl]pyrrolidin-2-one
CID 26321183
(5S)-1-butyl-5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]pyrrolidin-2-one
CID 42472406
(5S)-5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-1-[(3-methoxyphenyl)methyl]pyrrolidin-2-one
CID 26342827
(5S)-5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-1-[(7-methylimidazo[1,2-a]pyridin-2-yl)methyl]pyrrolidin-2-one
CID 42431491
(5S)-1-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-[2-(pyridin-2-ylmethylamino)ethyl]pyrrolidin-2-one
CID 125165519
(5S)-5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-1-[(4S)-2,2-dimethyloxan-4-yl]pyrrolidin-2-one
CID 42378608
1-[2-(2-chlorophenyl)ethyl]-5-[2-[(2-fluorophenyl)methylamino]ethyl]pyrrolidin-2-one
CID 45174372
(5S)-1-[(2,5-difluorophenyl)methyl]-5-[2-[(4-fluorophenyl)methylamino]ethyl]pyrrolidin-2-one
CID 42239593

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one?
The IUPAC name of 5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one (CID 45249274) is 5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one.
What is the SMILES notation for 5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one?
The canonical SMILES for 5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one is O=C1CCC(CCNCc2cc3c(cc2Cl)OCO3)N1Cc1ccc(C(F)(F)F)cc1F.
What is the InChIKey of 5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one?
The InChIKey is DEZGWRVABUKHQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF4N2O3/c23-17-9-20-19(31-12-32-20)7-14(17)10-28-6-5-16-3-4-21(30)29(16)11-13-1-2-15(8-18(13)24)22(25,26)27/h1-2,7-9,16,28H,3-6,10-12H2.
What are the key properties of 5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one?
5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one has a molecular weight of 472.87 g/mol, XLogP of 4.90, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 45249274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).