4-(difluoromethyl)-N-(7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl)-3-fluorobenzamide

C15H12F3N3O2 — CID 136570579

IUPAC4-(difluoromethyl)-N-(7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl)-3-fluorobenzamide
SMILESC1COCC2=CN=C(N=C21)NC(=O)C3=CC(=C(C=C3)C(F)F)F
InChIInChI=1S/C15H12F3N3O2/c16-11-5-8(1-2-10(11)13(17)18)14(22)21-15-19-6-9-7-23-4-3-12(9)20-15/h1-2,5-6,13H,3-4,7H2,(H,19,20,21,22)
InChIKeyIPXDDGPGARFSDF-UHFFFAOYSA-N
MW323.27 g/mol
LogP1.80
Rot. Bonds3

About 4-(difluoromethyl)-N-(7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl)-3-fluorobenzamide

4-(difluoromethyl)-N-(7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl)-3-fluorobenzamide (PubChem CID 136570579) has the molecular formula C15H12F3N3O2 and a molecular weight of 323.27 g/mol. Its IUPAC name is 4-(difluoromethyl)-N-(7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl)-3-fluorobenzamide.

Molecular Properties

Compound Name4-(difluoromethyl)-N-(7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl)-3-fluorobenzamide
PubChem CID136570579
Molecular FormulaC15H12F3N3O2
Molecular Weight323.27 g/mol
Exact Mass323.09
IUPAC Name4-(difluoromethyl)-N-(7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl)-3-fluorobenzamide
SMILESC1COCC2=CN=C(N=C21)NC(=O)C3=CC(=C(C=C3)C(F)F)F
InChIInChI=1S/C15H12F3N3O2/c16-11-5-8(1-2-10(11)13(17)18)14(22)21-15-19-6-9-7-23-4-3-12(9)20-15/h1-2,5-6,13H,3-4,7H2,(H,19,20,21,22)
InChIKeyIPXDDGPGARFSDF-UHFFFAOYSA-N
XLogP1.80
TPSA64.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity427

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.27
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[(4-Methylpyrimidin-2-yl)amino]-2-oxoethyl] 2,4-difluorobenzoate
CID 2099678
N-(5H-chromeno[4,3-d]pyrimidin-2-yl)-4-fluorobenzenecarboxamide
CID 3723579
2,6-difluoro-N-(2-(4-(trifluoromethyl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl)ethyl)benzamide
CID 91629262
N-(7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl)-2-(2,2-dimethylpropyl)benzamide
CID 164643352
(4,4-Difluoro-3-methylbut-3-enyl) 2-[benzoyl(methyl)amino]-4-methylpyrimidine-5-carboxylate
CID 23020375
N-[5-fluoro-2-[(4-fluorophenyl)methoxy]pyrimidin-4-yl]benzamide
CID 57818825
N-[5-fluoro-2-[(3-fluorophenyl)methoxy]pyrimidin-4-yl]benzamide
CID 57818887
Ethyl 4-(2-chloro-5-fluoropyrimidin-4-yl)benzoate
CID 117858789
2-[4-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine
CID 141289904
2-[5-Fluoro-2-[(4-methylphenyl)methoxy]pyrimidin-4-yl]benzamide
CID 142719303
N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]pyrimidine-4-carboxamide
CID 161405375
22,23-Difluoro-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8,10,12(26),21,24-nonaen-20-one
CID 166871569

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethyl)-N-(7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl)-3-fluorobenzamide?
The IUPAC name of 4-(difluoromethyl)-N-(7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl)-3-fluorobenzamide (CID 136570579) is 4-(difluoromethyl)-N-(7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl)-3-fluorobenzamide.
What is the SMILES notation for 4-(difluoromethyl)-N-(7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl)-3-fluorobenzamide?
The canonical SMILES for 4-(difluoromethyl)-N-(7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl)-3-fluorobenzamide is C1COCC2=CN=C(N=C21)NC(=O)C3=CC(=C(C=C3)C(F)F)F.
What is the InChIKey of 4-(difluoromethyl)-N-(7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl)-3-fluorobenzamide?
The InChIKey is IPXDDGPGARFSDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3N3O2/c16-11-5-8(1-2-10(11)13(17)18)14(22)21-15-19-6-9-7-23-4-3-12(9)20-15/h1-2,5-6,13H,3-4,7H2,(H,19,20,21,22).
What are the key properties of 4-(difluoromethyl)-N-(7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl)-3-fluorobenzamide?
4-(difluoromethyl)-N-(7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl)-3-fluorobenzamide has a molecular weight of 323.27 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethyl)-N-(7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl)-3-fluorobenzamide is sourced from PubChem (CID 136570579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).