(E)-3-(3,5-difluorophenyl)-1-[3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]prop-2-en-1-one

C26H25F2N3O — CID 45190662

IUPAC(E)-3-(3,5-difluorophenyl)-1-[3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]prop-2-en-1-one
SMILESCc1cccc(-c2cnc(C)nc2C2CCCN(C(=O)/C=C/c3cc(F)cc(F)c3)C2)c1
InChIInChI=1S/C26H25F2N3O/c1-17-5-3-6-20(11-17)24-15-29-18(2)30-26(24)21-7-4-10-31(16-21)25(32)9-8-19-12-22(27)14-23(28)13-19/h3,5-6,8-9,11-15,21H,4,7,10,16H2,1-2H3/b9-8+
InChIKeySISDRTOQNVZLIV-CMDGGOBGSA-N
MW433.50 g/mol
LogP5.46
Rot. Bonds4

About (E)-3-(3,5-difluorophenyl)-1-[3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]prop-2-en-1-one

(E)-3-(3,5-difluorophenyl)-1-[3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 45190662) has the molecular formula C26H25F2N3O and a molecular weight of 433.50 g/mol. Its IUPAC name is (E)-3-(3,5-difluorophenyl)-1-[3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3,5-difluorophenyl)-1-[3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]prop-2-en-1-one
PubChem CID45190662
Molecular FormulaC26H25F2N3O
Molecular Weight433.50 g/mol
Exact Mass433.20
IUPAC Name(E)-3-(3,5-difluorophenyl)-1-[3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]prop-2-en-1-one
SMILESCc1cccc(-c2cnc(C)nc2C2CCCN(C(=O)/C=C/c3cc(F)cc(F)c3)C2)c1
InChIInChI=1S/C26H25F2N3O/c1-17-5-3-6-20(11-17)24-15-29-18(2)30-26(24)21-7-4-10-31(16-21)25(32)9-8-19-12-22(27)14-23(28)13-19/h3,5-6,8-9,11-15,21H,4,7,10,16H2,1-2H3/b9-8+
InChIKeySISDRTOQNVZLIV-CMDGGOBGSA-N
XLogP5.46
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.50
LogP ≤ 55.46
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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Related Compounds

(E)-4-methyl-1-[3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]pent-2-en-1-one
CID 45211994
[(3S)-3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]-[(3R)-oxolan-3-yl]methanone
CID 42162188
1-[(2S)-2-[3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidine-1-carbonyl]pyrrolidin-1-yl]ethanone
CID 45178854
(5S)-5-[3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidine-1-carbonyl]pyrrolidin-2-one
CID 45189466
[(3S)-3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]-(thiadiazol-4-yl)methanone
CID 26354732
2,3-dihydro-1,4-benzodioxin-6-yl-[3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]methanone
CID 45186604
(3-ethyl-1-methylpyrazol-5-yl)-[3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]methanone
CID 45190133
3-(3,4-dimethoxyphenyl)-1-[(3S)-3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]propan-1-one
CID 42238811
[(3R)-3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]-(2-thiophen-2-yl-1,3-thiazol-4-yl)methanone
CID 42190336
3-(3-fluorophenyl)-1-[3-[5-(2-fluorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]prop-2-en-1-one
CID 74780750
2-methyl-5-(3-methylphenyl)-4-piperidin-3-ylpyrimidine
CID 118760474
(3R)-1-[(3R)-3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl]-3-methylpentan-1-one
CID 42405797

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,5-difluorophenyl)-1-[3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(3,5-difluorophenyl)-1-[3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]prop-2-en-1-one (CID 45190662) is (E)-3-(3,5-difluorophenyl)-1-[3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3,5-difluorophenyl)-1-[3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(3,5-difluorophenyl)-1-[3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]prop-2-en-1-one is Cc1cccc(-c2cnc(C)nc2C2CCCN(C(=O)/C=C/c3cc(F)cc(F)c3)C2)c1.
What is the InChIKey of (E)-3-(3,5-difluorophenyl)-1-[3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is SISDRTOQNVZLIV-CMDGGOBGSA-N. The full InChI is InChI=1S/C26H25F2N3O/c1-17-5-3-6-20(11-17)24-15-29-18(2)30-26(24)21-7-4-10-31(16-21)25(32)9-8-19-12-22(27)14-23(28)13-19/h3,5-6,8-9,11-15,21H,4,7,10,16H2,1-2H3/b9-8+.
What are the key properties of (E)-3-(3,5-difluorophenyl)-1-[3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]prop-2-en-1-one?
(E)-3-(3,5-difluorophenyl)-1-[3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 433.50 g/mol, XLogP of 5.46, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,5-difluorophenyl)-1-[3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 45190662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).