(4S)-1-[(3-fluorophenyl)methyl]-4-(4,4,4-trifluorobutylamino)pyrrolidin-2-one

C15H18F4N2O — CID 42356456

IUPAC(4S)-1-[(3-fluorophenyl)methyl]-4-(4,4,4-trifluorobutylamino)pyrrolidin-2-one
SMILESO=C1C[C@H](NCCCC(F)(F)F)CN1Cc1cccc(F)c1
InChIInChI=1S/C15H18F4N2O/c16-12-4-1-3-11(7-12)9-21-10-13(8-14(21)22)20-6-2-5-15(17,18)19/h1,3-4,7,13,20H,2,5-6,8-10H2/t13-/m0/s1
InChIKeySYZBNEBMJSERNY-ZDUSSCGKSA-N
MW318.31 g/mol
LogP2.86
Rot. Bonds6

About (4S)-1-[(3-fluorophenyl)methyl]-4-(4,4,4-trifluorobutylamino)pyrrolidin-2-one

(4S)-1-[(3-fluorophenyl)methyl]-4-(4,4,4-trifluorobutylamino)pyrrolidin-2-one (PubChem CID 42356456) has the molecular formula C15H18F4N2O and a molecular weight of 318.31 g/mol. Its IUPAC name is (4S)-1-[(3-fluorophenyl)methyl]-4-(4,4,4-trifluorobutylamino)pyrrolidin-2-one.

Molecular Properties

Compound Name(4S)-1-[(3-fluorophenyl)methyl]-4-(4,4,4-trifluorobutylamino)pyrrolidin-2-one
PubChem CID42356456
Molecular FormulaC15H18F4N2O
Molecular Weight318.31 g/mol
Exact Mass318.14
IUPAC Name(4S)-1-[(3-fluorophenyl)methyl]-4-(4,4,4-trifluorobutylamino)pyrrolidin-2-one
SMILESO=C1C[C@H](NCCCC(F)(F)F)CN1Cc1cccc(F)c1
InChIInChI=1S/C15H18F4N2O/c16-12-4-1-3-11(7-12)9-21-10-13(8-14(21)22)20-6-2-5-15(17,18)19/h1,3-4,7,13,20H,2,5-6,8-10H2/t13-/m0/s1
InChIKeySYZBNEBMJSERNY-ZDUSSCGKSA-N
XLogP2.86
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.31
LogP ≤ 52.86
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

N-[(3R)-1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]-2-oxobutanamide
CID 95729706
N-[1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]cyclopentanecarboxamide
CID 45202640
N-[(3S)-1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]thiophene-2-carboxamide
CID 42094331
N-[1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]cycloheptanecarboxamide
CID 45189442
N-[(3R)-1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]-2-methoxyacetamide
CID 42303049
2-(dimethylamino)-N-[1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]acetamide
CID 45217130
N-[1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]pyridine-2-carboxamide
CID 45207199
(4R)-4-[(1-ethyl-5-methylpyrazol-4-yl)methylamino]-1-[(3-fluorophenyl)methyl]pyrrolidin-2-one
CID 42195659
N-[1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]pyridine-3-carboxamide
CID 45248913
N-[(3R)-1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]pyridine-3-carboxamide
CID 26401895
N-[(3R)-1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]-2-methylpyrazole-3-carboxamide
CID 42526825
N-[(3S)-1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]-2-pyridin-3-ylacetamide
CID 42292675

Frequently Asked Questions

What is the IUPAC name of (4S)-1-[(3-fluorophenyl)methyl]-4-(4,4,4-trifluorobutylamino)pyrrolidin-2-one?
The IUPAC name of (4S)-1-[(3-fluorophenyl)methyl]-4-(4,4,4-trifluorobutylamino)pyrrolidin-2-one (CID 42356456) is (4S)-1-[(3-fluorophenyl)methyl]-4-(4,4,4-trifluorobutylamino)pyrrolidin-2-one.
What is the SMILES notation for (4S)-1-[(3-fluorophenyl)methyl]-4-(4,4,4-trifluorobutylamino)pyrrolidin-2-one?
The canonical SMILES for (4S)-1-[(3-fluorophenyl)methyl]-4-(4,4,4-trifluorobutylamino)pyrrolidin-2-one is O=C1C[C@H](NCCCC(F)(F)F)CN1Cc1cccc(F)c1.
What is the InChIKey of (4S)-1-[(3-fluorophenyl)methyl]-4-(4,4,4-trifluorobutylamino)pyrrolidin-2-one?
The InChIKey is SYZBNEBMJSERNY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H18F4N2O/c16-12-4-1-3-11(7-12)9-21-10-13(8-14(21)22)20-6-2-5-15(17,18)19/h1,3-4,7,13,20H,2,5-6,8-10H2/t13-/m0/s1.
What are the key properties of (4S)-1-[(3-fluorophenyl)methyl]-4-(4,4,4-trifluorobutylamino)pyrrolidin-2-one?
(4S)-1-[(3-fluorophenyl)methyl]-4-(4,4,4-trifluorobutylamino)pyrrolidin-2-one has a molecular weight of 318.31 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-[(3-fluorophenyl)methyl]-4-(4,4,4-trifluorobutylamino)pyrrolidin-2-one is sourced from PubChem (CID 42356456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).