1-[3-[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidine-1-carbonyl]-4-fluorophenyl]pyrrolidin-2-one

C25H22F3N3O3 — CID 90298430

IUPAC1-[3-[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidine-1-carbonyl]-4-fluorophenyl]pyrrolidin-2-one
SMILESO=C(c1cc(N2CCCC2=O)ccc1F)N1CCC(F)(F)[C@@H](Oc2ccc3ccccc3n2)C1
InChIInChI=1S/C25H22F3N3O3/c26-19-9-8-17(31-12-3-6-23(31)32)14-18(19)24(33)30-13-11-25(27,28)21(15-30)34-22-10-7-16-4-1-2-5-20(16)29-22/h1-2,4-5,7-10,14,21H,3,6,11-13,15H2/t21-/m0/s1
InChIKeyZFUBDFHPGPGGMP-NRFANRHFSA-N
MW469.46 g/mol
LogP4.43
Rot. Bonds4

About 1-[3-[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidine-1-carbonyl]-4-fluorophenyl]pyrrolidin-2-one

1-[3-[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidine-1-carbonyl]-4-fluorophenyl]pyrrolidin-2-one (PubChem CID 90298430) has the molecular formula C25H22F3N3O3 and a molecular weight of 469.46 g/mol. Its IUPAC name is 1-[3-[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidine-1-carbonyl]-4-fluorophenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidine-1-carbonyl]-4-fluorophenyl]pyrrolidin-2-one
PubChem CID90298430
Molecular FormulaC25H22F3N3O3
Molecular Weight469.46 g/mol
Exact Mass469.16
IUPAC Name1-[3-[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidine-1-carbonyl]-4-fluorophenyl]pyrrolidin-2-one
SMILESO=C(c1cc(N2CCCC2=O)ccc1F)N1CCC(F)(F)[C@@H](Oc2ccc3ccccc3n2)C1
InChIInChI=1S/C25H22F3N3O3/c26-19-9-8-17(31-12-3-6-23(31)32)14-18(19)24(33)30-13-11-25(27,28)21(15-30)34-22-10-7-16-4-1-2-5-20(16)29-22/h1-2,4-5,7-10,14,21H,3,6,11-13,15H2/t21-/m0/s1
InChIKeyZFUBDFHPGPGGMP-NRFANRHFSA-N
XLogP4.43
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.46
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidine-1-carbonyl]-4-fluorophenyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidine-1-carbonyl]-4-fluorophenyl]pyrrolidin-2-one (CID 90298430) is 1-[3-[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidine-1-carbonyl]-4-fluorophenyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidine-1-carbonyl]-4-fluorophenyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidine-1-carbonyl]-4-fluorophenyl]pyrrolidin-2-one is O=C(c1cc(N2CCCC2=O)ccc1F)N1CCC(F)(F)[C@@H](Oc2ccc3ccccc3n2)C1.
What is the InChIKey of 1-[3-[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidine-1-carbonyl]-4-fluorophenyl]pyrrolidin-2-one?
The InChIKey is ZFUBDFHPGPGGMP-NRFANRHFSA-N. The full InChI is InChI=1S/C25H22F3N3O3/c26-19-9-8-17(31-12-3-6-23(31)32)14-18(19)24(33)30-13-11-25(27,28)21(15-30)34-22-10-7-16-4-1-2-5-20(16)29-22/h1-2,4-5,7-10,14,21H,3,6,11-13,15H2/t21-/m0/s1.
What are the key properties of 1-[3-[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidine-1-carbonyl]-4-fluorophenyl]pyrrolidin-2-one?
1-[3-[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidine-1-carbonyl]-4-fluorophenyl]pyrrolidin-2-one has a molecular weight of 469.46 g/mol, XLogP of 4.43, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidine-1-carbonyl]-4-fluorophenyl]pyrrolidin-2-one is sourced from PubChem (CID 90298430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).