1-[(1R,2S)-1-(4-fluorophenyl)-2-pyridin-3-yl-2-(4,4,4-trifluorobutoxy)ethyl]pyrrolidin-2-one

C21H22F4N2O2 — CID 12003379

IUPAC1-[(1R,2S)-1-(4-fluorophenyl)-2-pyridin-3-yl-2-(4,4,4-trifluorobutoxy)ethyl]pyrrolidin-2-one
SMILESO=C1CCCN1[C@H](c1ccc(F)cc1)[C@@H](OCCCC(F)(F)F)c1cccnc1
InChIInChI=1S/C21H22F4N2O2/c22-17-8-6-15(7-9-17)19(27-12-2-5-18(27)28)20(16-4-1-11-26-14-16)29-13-3-10-21(23,24)25/h1,4,6-9,11,14,19-20H,2-3,5,10,12-13H2/t19-,20+/m1/s1
InChIKeyKVMISUYTXCAMCK-UXHICEINSA-N
MW410.41 g/mol
LogP4.98
Rot. Bonds8

About 1-[(1R,2S)-1-(4-fluorophenyl)-2-pyridin-3-yl-2-(4,4,4-trifluorobutoxy)ethyl]pyrrolidin-2-one

1-[(1R,2S)-1-(4-fluorophenyl)-2-pyridin-3-yl-2-(4,4,4-trifluorobutoxy)ethyl]pyrrolidin-2-one (PubChem CID 12003379) has the molecular formula C21H22F4N2O2 and a molecular weight of 410.41 g/mol. Its IUPAC name is 1-[(1R,2S)-1-(4-fluorophenyl)-2-pyridin-3-yl-2-(4,4,4-trifluorobutoxy)ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[(1R,2S)-1-(4-fluorophenyl)-2-pyridin-3-yl-2-(4,4,4-trifluorobutoxy)ethyl]pyrrolidin-2-one
PubChem CID12003379
Molecular FormulaC21H22F4N2O2
Molecular Weight410.41 g/mol
Exact Mass410.16
IUPAC Name1-[(1R,2S)-1-(4-fluorophenyl)-2-pyridin-3-yl-2-(4,4,4-trifluorobutoxy)ethyl]pyrrolidin-2-one
SMILESO=C1CCCN1[C@H](c1ccc(F)cc1)[C@@H](OCCCC(F)(F)F)c1cccnc1
InChIInChI=1S/C21H22F4N2O2/c22-17-8-6-15(7-9-17)19(27-12-2-5-18(27)28)20(16-4-1-11-26-14-16)29-13-3-10-21(23,24)25/h1,4,6-9,11,14,19-20H,2-3,5,10,12-13H2/t19-,20+/m1/s1
InChIKeyKVMISUYTXCAMCK-UXHICEINSA-N
XLogP4.98
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.41
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S)-1-(4-fluorophenyl)-2-pyridin-3-yl-2-(4,4,4-trifluorobutoxy)ethyl]pyrrolidin-2-one?
The IUPAC name of 1-[(1R,2S)-1-(4-fluorophenyl)-2-pyridin-3-yl-2-(4,4,4-trifluorobutoxy)ethyl]pyrrolidin-2-one (CID 12003379) is 1-[(1R,2S)-1-(4-fluorophenyl)-2-pyridin-3-yl-2-(4,4,4-trifluorobutoxy)ethyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[(1R,2S)-1-(4-fluorophenyl)-2-pyridin-3-yl-2-(4,4,4-trifluorobutoxy)ethyl]pyrrolidin-2-one?
The canonical SMILES for 1-[(1R,2S)-1-(4-fluorophenyl)-2-pyridin-3-yl-2-(4,4,4-trifluorobutoxy)ethyl]pyrrolidin-2-one is O=C1CCCN1[C@H](c1ccc(F)cc1)[C@@H](OCCCC(F)(F)F)c1cccnc1.
What is the InChIKey of 1-[(1R,2S)-1-(4-fluorophenyl)-2-pyridin-3-yl-2-(4,4,4-trifluorobutoxy)ethyl]pyrrolidin-2-one?
The InChIKey is KVMISUYTXCAMCK-UXHICEINSA-N. The full InChI is InChI=1S/C21H22F4N2O2/c22-17-8-6-15(7-9-17)19(27-12-2-5-18(27)28)20(16-4-1-11-26-14-16)29-13-3-10-21(23,24)25/h1,4,6-9,11,14,19-20H,2-3,5,10,12-13H2/t19-,20+/m1/s1.
What are the key properties of 1-[(1R,2S)-1-(4-fluorophenyl)-2-pyridin-3-yl-2-(4,4,4-trifluorobutoxy)ethyl]pyrrolidin-2-one?
1-[(1R,2S)-1-(4-fluorophenyl)-2-pyridin-3-yl-2-(4,4,4-trifluorobutoxy)ethyl]pyrrolidin-2-one has a molecular weight of 410.41 g/mol, XLogP of 4.98, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S)-1-(4-fluorophenyl)-2-pyridin-3-yl-2-(4,4,4-trifluorobutoxy)ethyl]pyrrolidin-2-one is sourced from PubChem (CID 12003379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).