(E)-3-(2,5-difluorophenyl)-N-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]prop-2-enamide

C19H20F2N4O — CID 122318606

IUPAC(E)-3-(2,5-difluorophenyl)-N-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]prop-2-enamide
SMILESO=C(/C=C/c1cc(F)ccc1F)NCc1nccc(N2CCCCC2)n1
InChIInChI=1S/C19H20F2N4O/c20-15-5-6-16(21)14(12-15)4-7-19(26)23-13-17-22-9-8-18(24-17)25-10-2-1-3-11-25/h4-9,12H,1-3,10-11,13H2,(H,23,26)/b7-4+
InChIKeyYEKSDLAUKHCFQG-QPJJXVBHSA-N
MW358.39 g/mol
LogP3.07
Rot. Bonds5

About (E)-3-(2,5-difluorophenyl)-N-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]prop-2-enamide

(E)-3-(2,5-difluorophenyl)-N-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]prop-2-enamide (PubChem CID 122318606) has the molecular formula C19H20F2N4O and a molecular weight of 358.39 g/mol. Its IUPAC name is (E)-3-(2,5-difluorophenyl)-N-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2,5-difluorophenyl)-N-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]prop-2-enamide
PubChem CID122318606
Molecular FormulaC19H20F2N4O
Molecular Weight358.39 g/mol
Exact Mass358.16
IUPAC Name(E)-3-(2,5-difluorophenyl)-N-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]prop-2-enamide
SMILESO=C(/C=C/c1cc(F)ccc1F)NCc1nccc(N2CCCCC2)n1
InChIInChI=1S/C19H20F2N4O/c20-15-5-6-16(21)14(12-15)4-7-19(26)23-13-17-22-9-8-18(24-17)25-10-2-1-3-11-25/h4-9,12H,1-3,10-11,13H2,(H,23,26)/b7-4+
InChIKeyYEKSDLAUKHCFQG-QPJJXVBHSA-N
XLogP3.07
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2,5-difluorophenyl)-N-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)methyl]prop-2-enamide
CID 122318327
(E)-3-(2-fluorophenyl)-N-[(4-morpholin-4-ylpyrimidin-2-yl)methyl]prop-2-enamide
CID 122318884
(E)-3-(3,4-dimethoxyphenyl)-N-[(4-pyrrolidin-1-ylpyrimidin-2-yl)methyl]prop-2-enamide
CID 72718012
1-(3,4-difluorophenyl)-3-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]urea
CID 122318446
(E)-3-(2-fluorophenyl)-N-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]prop-2-enamide
CID 122317929
1-(4-fluorophenyl)-3-[(4-pyrrolidin-1-ylpyrimidin-2-yl)methyl]urea
CID 91966542
(E)-3-(2-chlorophenyl)-N-[(4-morpholin-4-ylpyrimidin-2-yl)methyl]prop-2-enamide
CID 122318746
3-fluoro-4-methyl-N-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]benzamide
CID 122318546
N-[(4-pyrrolidin-1-ylpyrimidin-2-yl)methyl]benzamide
CID 72717998
3-chloro-N-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]benzamide
CID 91966623
N-[(4-pyrrolidin-1-ylpyrimidin-2-yl)methyl]cyclohexanecarboxamide
CID 72717997
N-[(4-pyrrolidin-1-ylpyrimidin-2-yl)methyl]propanamide
CID 121137119

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,5-difluorophenyl)-N-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-(2,5-difluorophenyl)-N-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]prop-2-enamide (CID 122318606) is (E)-3-(2,5-difluorophenyl)-N-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2,5-difluorophenyl)-N-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2,5-difluorophenyl)-N-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]prop-2-enamide is O=C(/C=C/c1cc(F)ccc1F)NCc1nccc(N2CCCCC2)n1.
What is the InChIKey of (E)-3-(2,5-difluorophenyl)-N-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]prop-2-enamide?
The InChIKey is YEKSDLAUKHCFQG-QPJJXVBHSA-N. The full InChI is InChI=1S/C19H20F2N4O/c20-15-5-6-16(21)14(12-15)4-7-19(26)23-13-17-22-9-8-18(24-17)25-10-2-1-3-11-25/h4-9,12H,1-3,10-11,13H2,(H,23,26)/b7-4+.
What are the key properties of (E)-3-(2,5-difluorophenyl)-N-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]prop-2-enamide?
(E)-3-(2,5-difluorophenyl)-N-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]prop-2-enamide has a molecular weight of 358.39 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,5-difluorophenyl)-N-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]prop-2-enamide is sourced from PubChem (CID 122318606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).