methyl 2-fluoro-5-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)benzoate;methyl 2-fluoro-5-(1-methylpiperidin-4-yl)benzoate

C28H34F2N2O4 — CID 158206574

IUPACmethyl 2-fluoro-5-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)benzoate;methyl 2-fluoro-5-(1-methylpiperidin-4-yl)benzoate
SMILESCOC(=O)c1cc(C2=CCN(C)CC2)ccc1F.COC(=O)c1cc(C2CCN(C)CC2)ccc1F
InChIInChI=1S/C14H18FNO2.C14H16FNO2/c2*1-16-7-5-10(6-8-16)11-3-4-13(15)12(9-11)14(17)18-2/h3-4,9-10H,5-8H2,1-2H3;3-5,9H,6-8H2,1-2H3
InChIKeyGBOKYDWWNCJKLN-UHFFFAOYSA-N
MW500.59 g/mol
LogP4.75
Rot. Bonds4

About methyl 2-fluoro-5-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)benzoate;methyl 2-fluoro-5-(1-methylpiperidin-4-yl)benzoate

methyl 2-fluoro-5-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)benzoate;methyl 2-fluoro-5-(1-methylpiperidin-4-yl)benzoate (PubChem CID 158206574) has the molecular formula C28H34F2N2O4 and a molecular weight of 500.59 g/mol. Its IUPAC name is methyl 2-fluoro-5-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)benzoate;methyl 2-fluoro-5-(1-methylpiperidin-4-yl)benzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-5-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)benzoate;methyl 2-fluoro-5-(1-methylpiperidin-4-yl)benzoate
PubChem CID158206574
Molecular FormulaC28H34F2N2O4
Molecular Weight500.59 g/mol
Exact Mass500.25
IUPAC Namemethyl 2-fluoro-5-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)benzoate;methyl 2-fluoro-5-(1-methylpiperidin-4-yl)benzoate
SMILESCOC(=O)c1cc(C2=CCN(C)CC2)ccc1F.COC(=O)c1cc(C2CCN(C)CC2)ccc1F
InChIInChI=1S/C14H18FNO2.C14H16FNO2/c2*1-16-7-5-10(6-8-16)11-3-4-13(15)12(9-11)14(17)18-2/h3-4,9-10H,5-8H2,1-2H3;3-5,9H,6-8H2,1-2H3
InChIKeyGBOKYDWWNCJKLN-UHFFFAOYSA-N
XLogP4.75
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.59
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 5-cyclopropyl-2-fluorobenzoate
CID 126696591
methyl 5-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-fluorobenzoate
CID 176580481
methyl 5-(1-cyanoborinan-4-yl)-2-fluorobenzoate
CID 176578594
tert-butyl 3-(4-fluoro-3-methoxycarbonylphenyl)azetidine-1-carboxylate
CID 176576432
benzyl 5-[4-(4-fluoro-3-methoxycarbonylphenyl)piperidin-1-yl]oxane-2-carboxylate
CID 166797070
methyl 2-[[2-hydroxy-5-(1-methylpiperidin-4-yl)benzoyl]amino]-4-(3-methoxyphenyl)benzoate
CID 58508582
methyl 5-(2,3-difluorophenyl)-2-fluorobenzoate
CID 134635149
tert-butyl 4-[3-methoxycarbonyl-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 170758553
methyl 4-(4,4-difluorocyclohexyl)-2-fluorobenzoate
CID 90436246
ethyl 3-(1-methylpiperidin-4-yl)benzoate
CID 116988913
4-(4-methoxycarbonyl-3-methylphenyl)piperidine-1-carboxylic acid
CID 118628389
methyl 2-fluoro-5-[1-[(3R,6R)-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]piperidin-4-yl]benzoate
CID 145191711

Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-5-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)benzoate;methyl 2-fluoro-5-(1-methylpiperidin-4-yl)benzoate?
The IUPAC name of methyl 2-fluoro-5-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)benzoate;methyl 2-fluoro-5-(1-methylpiperidin-4-yl)benzoate (CID 158206574) is methyl 2-fluoro-5-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)benzoate;methyl 2-fluoro-5-(1-methylpiperidin-4-yl)benzoate.
What is the SMILES notation for methyl 2-fluoro-5-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)benzoate;methyl 2-fluoro-5-(1-methylpiperidin-4-yl)benzoate?
The canonical SMILES for methyl 2-fluoro-5-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)benzoate;methyl 2-fluoro-5-(1-methylpiperidin-4-yl)benzoate is COC(=O)c1cc(C2=CCN(C)CC2)ccc1F.COC(=O)c1cc(C2CCN(C)CC2)ccc1F.
What is the InChIKey of methyl 2-fluoro-5-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)benzoate;methyl 2-fluoro-5-(1-methylpiperidin-4-yl)benzoate?
The InChIKey is GBOKYDWWNCJKLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO2.C14H16FNO2/c2*1-16-7-5-10(6-8-16)11-3-4-13(15)12(9-11)14(17)18-2/h3-4,9-10H,5-8H2,1-2H3;3-5,9H,6-8H2,1-2H3.
What are the key properties of methyl 2-fluoro-5-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)benzoate;methyl 2-fluoro-5-(1-methylpiperidin-4-yl)benzoate?
methyl 2-fluoro-5-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)benzoate;methyl 2-fluoro-5-(1-methylpiperidin-4-yl)benzoate has a molecular weight of 500.59 g/mol, XLogP of 4.75, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-5-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)benzoate;methyl 2-fluoro-5-(1-methylpiperidin-4-yl)benzoate is sourced from PubChem (CID 158206574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).