(5S)-1-[(6-chloro-1H-benzimidazol-2-yl)methyl]-5-[2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]pyrrolidin-2-one

C22H22ClF3N4O — CID 42483775

IUPAC(5S)-1-[(6-chloro-1H-benzimidazol-2-yl)methyl]-5-[2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]pyrrolidin-2-one
SMILESO=C1CC[C@@H](CCNCc2cccc(C(F)(F)F)c2)N1Cc1nc2ccc(Cl)cc2[nH]1
InChIInChI=1S/C22H22ClF3N4O/c23-16-4-6-18-19(11-16)29-20(28-18)13-30-17(5-7-21(30)31)8-9-27-12-14-2-1-3-15(10-14)22(24,25)26/h1-4,6,10-11,17,27H,5,7-9,12-13H2,(H,28,29)/t17-/m0/s1
InChIKeySDQJFYCIWSKRNG-KRWDZBQOSA-N
MW450.89 g/mol
LogP4.91
Rot. Bonds7

About (5S)-1-[(6-chloro-1H-benzimidazol-2-yl)methyl]-5-[2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]pyrrolidin-2-one

(5S)-1-[(6-chloro-1H-benzimidazol-2-yl)methyl]-5-[2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]pyrrolidin-2-one (PubChem CID 42483775) has the molecular formula C22H22ClF3N4O and a molecular weight of 450.89 g/mol. Its IUPAC name is (5S)-1-[(6-chloro-1H-benzimidazol-2-yl)methyl]-5-[2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-1-[(6-chloro-1H-benzimidazol-2-yl)methyl]-5-[2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]pyrrolidin-2-one
PubChem CID42483775
Molecular FormulaC22H22ClF3N4O
Molecular Weight450.89 g/mol
Exact Mass450.14
IUPAC Name(5S)-1-[(6-chloro-1H-benzimidazol-2-yl)methyl]-5-[2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]pyrrolidin-2-one
SMILESO=C1CC[C@@H](CCNCc2cccc(C(F)(F)F)c2)N1Cc1nc2ccc(Cl)cc2[nH]1
InChIInChI=1S/C22H22ClF3N4O/c23-16-4-6-18-19(11-16)29-20(28-18)13-30-17(5-7-21(30)31)8-9-27-12-14-2-1-3-15(10-14)22(24,25)26/h1-4,6,10-11,17,27H,5,7-9,12-13H2,(H,28,29)/t17-/m0/s1
InChIKeySDQJFYCIWSKRNG-KRWDZBQOSA-N
XLogP4.91
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.89
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(5R)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-5-[2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]pyrrolidin-2-one
CID 26358563
1-[3-(2-oxopyrrolidin-1-yl)propyl]-5-[2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]pyrrolidin-2-one
CID 45247590
(5S)-1-[2-(4-methoxyphenyl)ethyl]-5-[2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]pyrrolidin-2-one
CID 26343476
1-(2-thiophen-2-ylethyl)-5-[2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]pyrrolidin-2-one
CID 45227087
(5S)-1-cyclopentyl-5-[2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]pyrrolidin-2-one
CID 31074339
(5R)-1-[2-(3-methoxyphenyl)ethyl]-5-[2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]pyrrolidin-2-one
CID 42342765
(5R)-1-[(4-chlorophenyl)methyl]-5-[2-[(3-methoxyphenyl)methylamino]ethyl]pyrrolidin-2-one
CID 26356442
(5S)-1-[[(1R,2R,4S)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methyl]-5-[2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]pyrrolidin-2-one
CID 98568341
(5S)-1-[[(1R,2S,4S)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methyl]-5-[2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]pyrrolidin-2-one
CID 98568344
(5S)-1-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-[2-(pyridin-2-ylmethylamino)ethyl]pyrrolidin-2-one
CID 125165519
1-[(2,6-difluorophenyl)methyl]-5-[2-[(3-methylphenyl)methylamino]ethyl]pyrrolidin-2-one
CID 45180876
(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 (5S)-1-[(6-chloro-1H-benzimidazol-2-yl)methyl]-5-[2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]pyrrolidin-2-one?
The IUPAC name of (5S)-1-[(6-chloro-1H-benzimidazol-2-yl)methyl]-5-[2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]pyrrolidin-2-one (CID 42483775) is (5S)-1-[(6-chloro-1H-benzimidazol-2-yl)methyl]-5-[2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]pyrrolidin-2-one.
What is the SMILES notation for (5S)-1-[(6-chloro-1H-benzimidazol-2-yl)methyl]-5-[2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]pyrrolidin-2-one?
The canonical SMILES for (5S)-1-[(6-chloro-1H-benzimidazol-2-yl)methyl]-5-[2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]pyrrolidin-2-one is O=C1CC[C@@H](CCNCc2cccc(C(F)(F)F)c2)N1Cc1nc2ccc(Cl)cc2[nH]1.
What is the InChIKey of (5S)-1-[(6-chloro-1H-benzimidazol-2-yl)methyl]-5-[2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]pyrrolidin-2-one?
The InChIKey is SDQJFYCIWSKRNG-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H22ClF3N4O/c23-16-4-6-18-19(11-16)29-20(28-18)13-30-17(5-7-21(30)31)8-9-27-12-14-2-1-3-15(10-14)22(24,25)26/h1-4,6,10-11,17,27H,5,7-9,12-13H2,(H,28,29)/t17-/m0/s1.
What are the key properties of (5S)-1-[(6-chloro-1H-benzimidazol-2-yl)methyl]-5-[2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]pyrrolidin-2-one?
(5S)-1-[(6-chloro-1H-benzimidazol-2-yl)methyl]-5-[2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]pyrrolidin-2-one has a molecular weight of 450.89 g/mol, XLogP of 4.91, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-[(6-chloro-1H-benzimidazol-2-yl)methyl]-5-[2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]pyrrolidin-2-one is sourced from PubChem (CID 42483775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).