(E)-3-(2,5-difluorophenyl)-N-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)methyl]prop-2-enamide

C20H22F2N4O — CID 122318327

IUPAC(E)-3-(2,5-difluorophenyl)-N-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)methyl]prop-2-enamide
SMILESCc1cc(N2CCCCC2)nc(CNC(=O)/C=C/c2cc(F)ccc2F)n1
InChIInChI=1S/C20H22F2N4O/c1-14-11-19(26-9-3-2-4-10-26)25-18(24-14)13-23-20(27)8-5-15-12-16(21)6-7-17(15)22/h5-8,11-12H,2-4,9-10,13H2,1H3,(H,23,27)/b8-5+
InChIKeyNCEVVBDWDAVFFU-VMPITWQZSA-N
MW372.42 g/mol
LogP3.38
Rot. Bonds5

About (E)-3-(2,5-difluorophenyl)-N-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)methyl]prop-2-enamide

(E)-3-(2,5-difluorophenyl)-N-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)methyl]prop-2-enamide (PubChem CID 122318327) has the molecular formula C20H22F2N4O and a molecular weight of 372.42 g/mol. Its IUPAC name is (E)-3-(2,5-difluorophenyl)-N-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2,5-difluorophenyl)-N-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)methyl]prop-2-enamide
PubChem CID122318327
Molecular FormulaC20H22F2N4O
Molecular Weight372.42 g/mol
Exact Mass372.18
IUPAC Name(E)-3-(2,5-difluorophenyl)-N-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)methyl]prop-2-enamide
SMILESCc1cc(N2CCCCC2)nc(CNC(=O)/C=C/c2cc(F)ccc2F)n1
InChIInChI=1S/C20H22F2N4O/c1-14-11-19(26-9-3-2-4-10-26)25-18(24-14)13-23-20(27)8-5-15-12-16(21)6-7-17(15)22/h5-8,11-12H,2-4,9-10,13H2,1H3,(H,23,27)/b8-5+
InChIKeyNCEVVBDWDAVFFU-VMPITWQZSA-N
XLogP3.38
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-3-(2,5-difluorophenyl)-N-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)methyl]prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-(2-fluorophenyl)-N-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]prop-2-enamide
CID 122317929
(E)-3-(2,5-difluorophenyl)-N-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]prop-2-enamide
CID 122318606
(E)-3-(2-chlorophenyl)-N-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)methyl]prop-2-enamide
CID 122318190
(E)-3-(2-chlorophenyl)-N-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]prop-2-enamide
CID 122317790
1-(2,5-difluorophenyl)-3-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)methyl]urea
CID 122318167
2,3,4-trifluoro-N-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)methyl]benzamide
CID 122318276
(E)-N-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)methyl]-3-phenylprop-2-enamide
CID 71807450
1-(3-fluoro-4-methylphenyl)-3-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)methyl]urea
CID 122318124
1-(2,5-difluorophenyl)-3-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)methyl]urea
CID 122318998
N-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)methyl]pyrimidine-2-carboxamide
CID 121137147
3-fluoro-4-methoxy-N-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]benzamide
CID 122317873
1-(2-ethylphenyl)-3-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)methyl]urea
CID 122318115

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,5-difluorophenyl)-N-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-(2,5-difluorophenyl)-N-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)methyl]prop-2-enamide (CID 122318327) is (E)-3-(2,5-difluorophenyl)-N-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2,5-difluorophenyl)-N-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2,5-difluorophenyl)-N-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)methyl]prop-2-enamide is Cc1cc(N2CCCCC2)nc(CNC(=O)/C=C/c2cc(F)ccc2F)n1.
What is the InChIKey of (E)-3-(2,5-difluorophenyl)-N-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)methyl]prop-2-enamide?
The InChIKey is NCEVVBDWDAVFFU-VMPITWQZSA-N. The full InChI is InChI=1S/C20H22F2N4O/c1-14-11-19(26-9-3-2-4-10-26)25-18(24-14)13-23-20(27)8-5-15-12-16(21)6-7-17(15)22/h5-8,11-12H,2-4,9-10,13H2,1H3,(H,23,27)/b8-5+.
What are the key properties of (E)-3-(2,5-difluorophenyl)-N-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)methyl]prop-2-enamide?
(E)-3-(2,5-difluorophenyl)-N-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)methyl]prop-2-enamide has a molecular weight of 372.42 g/mol, XLogP of 3.38, 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-methyl-6-piperidin-1-ylpyrimidin-2-yl)methyl]prop-2-enamide is sourced from PubChem (CID 122318327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).