methyl 4-[2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]benzoate

C17H17F2N3O2 — CID 178034947

IUPACmethyl 4-[2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]benzoate
SMILESCOC(=O)c1ccc(-c2ccnc(N3CCC(F)(F)CC3)n2)cc1
InChIInChI=1S/C17H17F2N3O2/c1-24-15(23)13-4-2-12(3-5-13)14-6-9-20-16(21-14)22-10-7-17(18,19)8-11-22/h2-6,9H,7-8,10-11H2,1H3
InChIKeyYDJBETOKJAYZLO-UHFFFAOYSA-N
MW333.34 g/mol
LogP3.17
Rot. Bonds3

About methyl 4-[2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]benzoate

methyl 4-[2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]benzoate (PubChem CID 178034947) has the molecular formula C17H17F2N3O2 and a molecular weight of 333.34 g/mol. Its IUPAC name is methyl 4-[2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]benzoate
PubChem CID178034947
Molecular FormulaC17H17F2N3O2
Molecular Weight333.34 g/mol
Exact Mass333.13
IUPAC Namemethyl 4-[2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]benzoate
SMILESCOC(=O)c1ccc(-c2ccnc(N3CCC(F)(F)CC3)n2)cc1
InChIInChI=1S/C17H17F2N3O2/c1-24-15(23)13-4-2-12(3-5-13)14-6-9-20-16(21-14)22-10-7-17(18,19)8-11-22/h2-6,9H,7-8,10-11H2,1H3
InChIKeyYDJBETOKJAYZLO-UHFFFAOYSA-N
XLogP3.17
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-{[4-(2-Pyridinyl)-1-piperazinyl]carbonyl}benzyl 2,2,2-trifluoroethyl ether
CID 1091772
4-(5-Heptylpyrimidin-2-yl)benzoic acid
CID 13765519
Methyl 4-methyl-3-((4-(pyridin-3-yl)pyrimidin-2-yl)amino)benzoate
CID 17748019
Ethyl 2,4-diphenyl-5-pyrimidinecarboxylate
CID 1487223
Methyl 2-fluoro-6-[3-fluoro-4-[[[5-(piperidin-1-ylmethyl)-2-pyridinyl]amino]methyl]phenyl]benzoate
CID 44411135
4-[2-(Phenylamino)-4-pyrimidinyl]benzoic acid
CID 44453852
4-[2-(4-Pyridinylamino)-4-pyrimidinyl]benzoic acid
CID 44453853
4-[2-[(2-Amino-4-pyridinyl)amino]-4-pyrimidinyl]benzoic acid
CID 44453858
Methyl 3-[[1-[2-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]piperidin-4-yl]carbamoylamino]benzoate
CID 44525964
2-Cyclopentyl-4-pyrimidin-4-ylbenzoic acid
CID 164626365
3-[[4-(3-Pyridinyl)-2-pyrimidinyl]amino]benzoic acid methyl ester
CID 11438191
Methyl 4-[5-amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]benzoate
CID 140885318

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]benzoate?
The IUPAC name of methyl 4-[2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]benzoate (CID 178034947) is methyl 4-[2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]benzoate.
What is the SMILES notation for methyl 4-[2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]benzoate?
The canonical SMILES for methyl 4-[2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]benzoate is COC(=O)c1ccc(-c2ccnc(N3CCC(F)(F)CC3)n2)cc1.
What is the InChIKey of methyl 4-[2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]benzoate?
The InChIKey is YDJBETOKJAYZLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F2N3O2/c1-24-15(23)13-4-2-12(3-5-13)14-6-9-20-16(21-14)22-10-7-17(18,19)8-11-22/h2-6,9H,7-8,10-11H2,1H3.
What are the key properties of methyl 4-[2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]benzoate?
methyl 4-[2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]benzoate has a molecular weight of 333.34 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]benzoate is sourced from PubChem (CID 178034947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).