(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

C24H29F3N2O — CID 98568341

IUPAC(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
SMILESO=C1CC[C@@H](CCNCc2cccc(C(F)(F)F)c2)N1C[C@@H]1C[C@H]2C=C[C@H]1C21CC1
InChIInChI=1S/C24H29F3N2O/c25-24(26,27)19-3-1-2-16(12-19)14-28-11-8-20-5-7-22(30)29(20)15-17-13-18-4-6-21(17)23(18)9-10-23/h1-4,6,12,17-18,20-21,28H,5,7-11,13-15H2/t17-,18+,20-,21+/m0/s1
InChIKeyFAFKLQXIZQQMFA-IZZBFERCSA-N
MW418.50 g/mol
LogP4.78
Rot. Bonds7

About (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

(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 (PubChem CID 98568341) has the molecular formula C24H29F3N2O and a molecular weight of 418.50 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID98568341
Molecular FormulaC24H29F3N2O
Molecular Weight418.50 g/mol
Exact Mass418.22
IUPAC Name(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
SMILESO=C1CC[C@@H](CCNCc2cccc(C(F)(F)F)c2)N1C[C@@H]1C[C@H]2C=C[C@H]1C21CC1
InChIInChI=1S/C24H29F3N2O/c25-24(26,27)19-3-1-2-16(12-19)14-28-11-8-20-5-7-22(30)29(20)15-17-13-18-4-6-21(17)23(18)9-10-23/h1-4,6,12,17-18,20-21,28H,5,7-11,13-15H2/t17-,18+,20-,21+/m0/s1
InChIKeyFAFKLQXIZQQMFA-IZZBFERCSA-N
XLogP4.78
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(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)-5-[2-(pyridin-3-ylmethylamino)ethyl]-1-[[(1R,2S,4S)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methyl]pyrrolidin-2-one
CID 125158594
methyl 4-[[2-[(2S)-5-oxo-1-[[(1S,2S,4R)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methyl]pyrrolidin-2-yl]ethylamino]methyl]benzoate
CID 98253467
(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
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
(5S)-1-[2-(4-methoxyphenyl)ethyl]-5-[2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]pyrrolidin-2-one
CID 26343476
(5S)-1-[(6-chloro-1H-benzimidazol-2-yl)methyl]-5-[2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]pyrrolidin-2-one
CID 42483775
ethyl 4-[2-oxo-5-[2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]pyrrolidin-1-yl]piperidine-1-carboxylate
CID 45237869
5-[2-[(3-fluorophenyl)methylamino]ethyl]-1-(2-methylpropyl)pyrrolidin-2-one
CID 45250614

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1CC[C@@H](CCNCc2cccc(C(F)(F)F)c2)N1C[C@@H]1C[C@H]2C=C[C@H]1C21CC1.
What is the InChIKey of (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?
The InChIKey is FAFKLQXIZQQMFA-IZZBFERCSA-N. The full InChI is InChI=1S/C24H29F3N2O/c25-24(26,27)19-3-1-2-16(12-19)14-28-11-8-20-5-7-22(30)29(20)15-17-13-18-4-6-21(17)23(18)9-10-23/h1-4,6,12,17-18,20-21,28H,5,7-11,13-15H2/t17-,18+,20-,21+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 418.50 g/mol, XLogP of 4.78, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 98568341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).