1-[3-[[(S)-cyclopropyl-[3-(trifluoromethyl)phenyl]methyl]amino]propyl]pyrrolidin-2-one

C18H23F3N2O — CID 97109948

IUPAC1-[3-[[(S)-cyclopropyl-[3-(trifluoromethyl)phenyl]methyl]amino]propyl]pyrrolidin-2-one
SMILESO=C1CCCN1CCCN[C@H](c1cccc(C(F)(F)F)c1)C1CC1
InChIInChI=1S/C18H23F3N2O/c19-18(20,21)15-5-1-4-14(12-15)17(13-7-8-13)22-9-3-11-23-10-2-6-16(23)24/h1,4-5,12-13,17,22H,2-3,6-11H2/t17-/m0/s1
InChIKeyPURHSVOOGLGGSB-KRWDZBQOSA-N
MW340.39 g/mol
LogP3.76
Rot. Bonds7

About 1-[3-[[(S)-cyclopropyl-[3-(trifluoromethyl)phenyl]methyl]amino]propyl]pyrrolidin-2-one

1-[3-[[(S)-cyclopropyl-[3-(trifluoromethyl)phenyl]methyl]amino]propyl]pyrrolidin-2-one (PubChem CID 97109948) has the molecular formula C18H23F3N2O and a molecular weight of 340.39 g/mol. Its IUPAC name is 1-[3-[[(S)-cyclopropyl-[3-(trifluoromethyl)phenyl]methyl]amino]propyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-[[(S)-cyclopropyl-[3-(trifluoromethyl)phenyl]methyl]amino]propyl]pyrrolidin-2-one
PubChem CID97109948
Molecular FormulaC18H23F3N2O
Molecular Weight340.39 g/mol
Exact Mass340.18
IUPAC Name1-[3-[[(S)-cyclopropyl-[3-(trifluoromethyl)phenyl]methyl]amino]propyl]pyrrolidin-2-one
SMILESO=C1CCCN1CCCN[C@H](c1cccc(C(F)(F)F)c1)C1CC1
InChIInChI=1S/C18H23F3N2O/c19-18(20,21)15-5-1-4-14(12-15)17(13-7-8-13)22-9-3-11-23-10-2-6-16(23)24/h1,4-5,12-13,17,22H,2-3,6-11H2/t17-/m0/s1
InChIKeyPURHSVOOGLGGSB-KRWDZBQOSA-N
XLogP3.76
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.39
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(R)-cyclopropyl(phenyl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea
CID 51469803
[cyclopropyl-[3-(trifluoromethyl)phenyl]methyl]hydrazine
CID 105193820
1-[3-(2-oxopyrrolidin-1-yl)propyl]-5-[2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]pyrrolidin-2-one
CID 45247590
(5R)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-5-[2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]pyrrolidin-2-one
CID 26358563
N-[(1S)-2-(2-oxopyrrolidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]acetamide
CID 94118048
N-[(1R)-2-(2-oxopyrrolidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]thiophene-2-sulfonamide
CID 51946543
2-(2-oxoazepan-1-yl)-N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]acetamide
CID 41074693
[cyclobutyl-[3-(trifluoromethyl)phenyl]methyl]hydrazine
CID 105193958
2-[[(R)-oxan-4-yl-[3-(trifluoromethyl)phenyl]methyl]amino]acetonitrile
CID 124881063
1-[(2S)-2-[(3-methylimidazol-4-yl)methylamino]-2-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidin-2-one
CID 124699954
N-hydroxy-2-[3-[3-(2-oxopyrrolidin-1-yl)propylamino]phenyl]-2-phenylacetamide
CID 135320225
1-[3-(1-sulfanylethylamino)propyl]pyrrolidin-2-one
CID 130243875

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[(S)-cyclopropyl-[3-(trifluoromethyl)phenyl]methyl]amino]propyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-[[(S)-cyclopropyl-[3-(trifluoromethyl)phenyl]methyl]amino]propyl]pyrrolidin-2-one (CID 97109948) is 1-[3-[[(S)-cyclopropyl-[3-(trifluoromethyl)phenyl]methyl]amino]propyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-[[(S)-cyclopropyl-[3-(trifluoromethyl)phenyl]methyl]amino]propyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-[[(S)-cyclopropyl-[3-(trifluoromethyl)phenyl]methyl]amino]propyl]pyrrolidin-2-one is O=C1CCCN1CCCN[C@H](c1cccc(C(F)(F)F)c1)C1CC1.
What is the InChIKey of 1-[3-[[(S)-cyclopropyl-[3-(trifluoromethyl)phenyl]methyl]amino]propyl]pyrrolidin-2-one?
The InChIKey is PURHSVOOGLGGSB-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H23F3N2O/c19-18(20,21)15-5-1-4-14(12-15)17(13-7-8-13)22-9-3-11-23-10-2-6-16(23)24/h1,4-5,12-13,17,22H,2-3,6-11H2/t17-/m0/s1.
What are the key properties of 1-[3-[[(S)-cyclopropyl-[3-(trifluoromethyl)phenyl]methyl]amino]propyl]pyrrolidin-2-one?
1-[3-[[(S)-cyclopropyl-[3-(trifluoromethyl)phenyl]methyl]amino]propyl]pyrrolidin-2-one has a molecular weight of 340.39 g/mol, XLogP of 3.76, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[(S)-cyclopropyl-[3-(trifluoromethyl)phenyl]methyl]amino]propyl]pyrrolidin-2-one is sourced from PubChem (CID 97109948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).