5-cyclopentyl-2-[(E)-[6-(1,1-difluoroethyl)-1-methyl-4-phenylpyrimidin-2-ylidene]methyl]pent-1-en-3-one

C24H28F2N2O — CID 143056342

IUPAC5-cyclopentyl-2-[(E)-[6-(1,1-difluoroethyl)-1-methyl-4-phenylpyrimidin-2-ylidene]methyl]pent-1-en-3-one
SMILESC=C(/C=C1/N=C(c2ccccc2)C=C(C(C)(F)F)N1C)C(=O)CCC1CCCC1
InChIInChI=1S/C24H28F2N2O/c1-17(21(29)14-13-18-9-7-8-10-18)15-23-27-20(19-11-5-4-6-12-19)16-22(28(23)3)24(2,25)26/h4-6,11-12,15-16,18H,1,7-10,13-14H2,2-3H3/b23-15-
InChIKeyRGPPLLQYTGOIEF-HAHDFKILSA-N
MW398.50 g/mol
LogP5.90
Rot. Bonds7

About 5-cyclopentyl-2-[(E)-[6-(1,1-difluoroethyl)-1-methyl-4-phenylpyrimidin-2-ylidene]methyl]pent-1-en-3-one

5-cyclopentyl-2-[(E)-[6-(1,1-difluoroethyl)-1-methyl-4-phenylpyrimidin-2-ylidene]methyl]pent-1-en-3-one (PubChem CID 143056342) has the molecular formula C24H28F2N2O and a molecular weight of 398.50 g/mol. Its IUPAC name is 5-cyclopentyl-2-[(E)-[6-(1,1-difluoroethyl)-1-methyl-4-phenylpyrimidin-2-ylidene]methyl]pent-1-en-3-one.

Molecular Properties

Compound Name5-cyclopentyl-2-[(E)-[6-(1,1-difluoroethyl)-1-methyl-4-phenylpyrimidin-2-ylidene]methyl]pent-1-en-3-one
PubChem CID143056342
Molecular FormulaC24H28F2N2O
Molecular Weight398.50 g/mol
Exact Mass398.22
IUPAC Name5-cyclopentyl-2-[(E)-[6-(1,1-difluoroethyl)-1-methyl-4-phenylpyrimidin-2-ylidene]methyl]pent-1-en-3-one
SMILESC=C(/C=C1/N=C(c2ccccc2)C=C(C(C)(F)F)N1C)C(=O)CCC1CCCC1
InChIInChI=1S/C24H28F2N2O/c1-17(21(29)14-13-18-9-7-8-10-18)15-23-27-20(19-11-5-4-6-12-19)16-22(28(23)3)24(2,25)26/h4-6,11-12,15-16,18H,1,7-10,13-14H2,2-3H3/b23-15-
InChIKeyRGPPLLQYTGOIEF-HAHDFKILSA-N
XLogP5.90
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.50
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopentyl-2-[(E)-[6-(1,1-difluoroethyl)-1-methyl-4-phenylpyrimidin-2-ylidene]methyl]pent-1-en-3-one?
The IUPAC name of 5-cyclopentyl-2-[(E)-[6-(1,1-difluoroethyl)-1-methyl-4-phenylpyrimidin-2-ylidene]methyl]pent-1-en-3-one (CID 143056342) is 5-cyclopentyl-2-[(E)-[6-(1,1-difluoroethyl)-1-methyl-4-phenylpyrimidin-2-ylidene]methyl]pent-1-en-3-one.
What is the SMILES notation for 5-cyclopentyl-2-[(E)-[6-(1,1-difluoroethyl)-1-methyl-4-phenylpyrimidin-2-ylidene]methyl]pent-1-en-3-one?
The canonical SMILES for 5-cyclopentyl-2-[(E)-[6-(1,1-difluoroethyl)-1-methyl-4-phenylpyrimidin-2-ylidene]methyl]pent-1-en-3-one is C=C(/C=C1/N=C(c2ccccc2)C=C(C(C)(F)F)N1C)C(=O)CCC1CCCC1.
What is the InChIKey of 5-cyclopentyl-2-[(E)-[6-(1,1-difluoroethyl)-1-methyl-4-phenylpyrimidin-2-ylidene]methyl]pent-1-en-3-one?
The InChIKey is RGPPLLQYTGOIEF-HAHDFKILSA-N. The full InChI is InChI=1S/C24H28F2N2O/c1-17(21(29)14-13-18-9-7-8-10-18)15-23-27-20(19-11-5-4-6-12-19)16-22(28(23)3)24(2,25)26/h4-6,11-12,15-16,18H,1,7-10,13-14H2,2-3H3/b23-15-.
What are the key properties of 5-cyclopentyl-2-[(E)-[6-(1,1-difluoroethyl)-1-methyl-4-phenylpyrimidin-2-ylidene]methyl]pent-1-en-3-one?
5-cyclopentyl-2-[(E)-[6-(1,1-difluoroethyl)-1-methyl-4-phenylpyrimidin-2-ylidene]methyl]pent-1-en-3-one has a molecular weight of 398.50 g/mol, XLogP of 5.90, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopentyl-2-[(E)-[6-(1,1-difluoroethyl)-1-methyl-4-phenylpyrimidin-2-ylidene]methyl]pent-1-en-3-one is sourced from PubChem (CID 143056342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).