carbonyl difluoride;(3R,5R)-3-[2-methyl-2-[6-(trifluoromethyl)-2-pyridinyl]propyl]-1,5-diphenylpyrrolidin-2-one

C27H25F5N2O2 — CID 160985414

IUPACcarbonyl difluoride;(3R,5R)-3-[2-methyl-2-[6-(trifluoromethyl)-2-pyridinyl]propyl]-1,5-diphenylpyrrolidin-2-one
SMILESCC(C)(C[C@@H]1C[C@H](c2ccccc2)N(c2ccccc2)C1=O)c1cccc(C(F)(F)F)n1.O=C(F)F
InChIInChI=1S/C26H25F3N2O.CF2O/c1-25(2,22-14-9-15-23(30-22)26(27,28)29)17-19-16-21(18-10-5-3-6-11-18)31(24(19)32)20-12-7-4-8-13-20;2-1(3)4/h3-15,19,21H,16-17H2,1-2H3;/t19-,21+;/m0./s1
InChIKeyTTXGPQPMJIAEPP-LZAGWAHOSA-N
MW504.50 g/mol
LogP7.61
Rot. Bonds5

About carbonyl difluoride;(3R,5R)-3-[2-methyl-2-[6-(trifluoromethyl)-2-pyridinyl]propyl]-1,5-diphenylpyrrolidin-2-one

carbonyl difluoride;(3R,5R)-3-[2-methyl-2-[6-(trifluoromethyl)-2-pyridinyl]propyl]-1,5-diphenylpyrrolidin-2-one (PubChem CID 160985414) has the molecular formula C27H25F5N2O2 and a molecular weight of 504.50 g/mol. Its IUPAC name is carbonyl difluoride;(3R,5R)-3-[2-methyl-2-[6-(trifluoromethyl)-2-pyridinyl]propyl]-1,5-diphenylpyrrolidin-2-one.

Molecular Properties

Compound Namecarbonyl difluoride;(3R,5R)-3-[2-methyl-2-[6-(trifluoromethyl)-2-pyridinyl]propyl]-1,5-diphenylpyrrolidin-2-one
PubChem CID160985414
Molecular FormulaC27H25F5N2O2
Molecular Weight504.50 g/mol
Exact Mass504.18
IUPAC Namecarbonyl difluoride;(3R,5R)-3-[2-methyl-2-[6-(trifluoromethyl)-2-pyridinyl]propyl]-1,5-diphenylpyrrolidin-2-one
SMILESCC(C)(C[C@@H]1C[C@H](c2ccccc2)N(c2ccccc2)C1=O)c1cccc(C(F)(F)F)n1.O=C(F)F
InChIInChI=1S/C26H25F3N2O.CF2O/c1-25(2,22-14-9-15-23(30-22)26(27,28)29)17-19-16-21(18-10-5-3-6-11-18)31(24(19)32)20-12-7-4-8-13-20;2-1(3)4/h3-15,19,21H,16-17H2,1-2H3;/t19-,21+;/m0./s1
InChIKeyTTXGPQPMJIAEPP-LZAGWAHOSA-N
XLogP7.61
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.50
LogP ≤ 57.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of carbonyl difluoride;(3R,5R)-3-[2-methyl-2-[6-(trifluoromethyl)-2-pyridinyl]propyl]-1,5-diphenylpyrrolidin-2-one?
The IUPAC name of carbonyl difluoride;(3R,5R)-3-[2-methyl-2-[6-(trifluoromethyl)-2-pyridinyl]propyl]-1,5-diphenylpyrrolidin-2-one (CID 160985414) is carbonyl difluoride;(3R,5R)-3-[2-methyl-2-[6-(trifluoromethyl)-2-pyridinyl]propyl]-1,5-diphenylpyrrolidin-2-one.
What is the SMILES notation for carbonyl difluoride;(3R,5R)-3-[2-methyl-2-[6-(trifluoromethyl)-2-pyridinyl]propyl]-1,5-diphenylpyrrolidin-2-one?
The canonical SMILES for carbonyl difluoride;(3R,5R)-3-[2-methyl-2-[6-(trifluoromethyl)-2-pyridinyl]propyl]-1,5-diphenylpyrrolidin-2-one is CC(C)(C[C@@H]1C[C@H](c2ccccc2)N(c2ccccc2)C1=O)c1cccc(C(F)(F)F)n1.O=C(F)F.
What is the InChIKey of carbonyl difluoride;(3R,5R)-3-[2-methyl-2-[6-(trifluoromethyl)-2-pyridinyl]propyl]-1,5-diphenylpyrrolidin-2-one?
The InChIKey is TTXGPQPMJIAEPP-LZAGWAHOSA-N. The full InChI is InChI=1S/C26H25F3N2O.CF2O/c1-25(2,22-14-9-15-23(30-22)26(27,28)29)17-19-16-21(18-10-5-3-6-11-18)31(24(19)32)20-12-7-4-8-13-20;2-1(3)4/h3-15,19,21H,16-17H2,1-2H3;/t19-,21+;/m0./s1.
What are the key properties of carbonyl difluoride;(3R,5R)-3-[2-methyl-2-[6-(trifluoromethyl)-2-pyridinyl]propyl]-1,5-diphenylpyrrolidin-2-one?
carbonyl difluoride;(3R,5R)-3-[2-methyl-2-[6-(trifluoromethyl)-2-pyridinyl]propyl]-1,5-diphenylpyrrolidin-2-one has a molecular weight of 504.50 g/mol, XLogP of 7.61, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for carbonyl difluoride;(3R,5R)-3-[2-methyl-2-[6-(trifluoromethyl)-2-pyridinyl]propyl]-1,5-diphenylpyrrolidin-2-one is sourced from PubChem (CID 160985414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).