ethyl 5-(1-benzyl-3,3-difluoropiperidin-4-yl)-2-methylpyrimidine-4-carboxylate

C20H23F2N3O2 — CID 118391860

IUPACethyl 5-(1-benzyl-3,3-difluoropiperidin-4-yl)-2-methylpyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(C)ncc1C1CCN(Cc2ccccc2)CC1(F)F
InChIInChI=1S/C20H23F2N3O2/c1-3-27-19(26)18-16(11-23-14(2)24-18)17-9-10-25(13-20(17,21)22)12-15-7-5-4-6-8-15/h4-8,11,17H,3,9-10,12-13H2,1-2H3
InChIKeyUXTJHFDUOBQLMW-UHFFFAOYSA-N
MW375.42 g/mol
LogP3.59
Rot. Bonds5

About ethyl 5-(1-benzyl-3,3-difluoropiperidin-4-yl)-2-methylpyrimidine-4-carboxylate

ethyl 5-(1-benzyl-3,3-difluoropiperidin-4-yl)-2-methylpyrimidine-4-carboxylate (PubChem CID 118391860) has the molecular formula C20H23F2N3O2 and a molecular weight of 375.42 g/mol. Its IUPAC name is ethyl 5-(1-benzyl-3,3-difluoropiperidin-4-yl)-2-methylpyrimidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(1-benzyl-3,3-difluoropiperidin-4-yl)-2-methylpyrimidine-4-carboxylate
PubChem CID118391860
Molecular FormulaC20H23F2N3O2
Molecular Weight375.42 g/mol
Exact Mass375.18
IUPAC Nameethyl 5-(1-benzyl-3,3-difluoropiperidin-4-yl)-2-methylpyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(C)ncc1C1CCN(Cc2ccccc2)CC1(F)F
InChIInChI=1S/C20H23F2N3O2/c1-3-27-19(26)18-16(11-23-14(2)24-18)17-9-10-25(13-20(17,21)22)12-15-7-5-4-6-8-15/h4-8,11,17H,3,9-10,12-13H2,1-2H3
InChIKeyUXTJHFDUOBQLMW-UHFFFAOYSA-N
XLogP3.59
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.42
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(1-benzyl-3,3-difluoropiperidin-4-yl)-2-methylpyrimidine-4-carboxylate?
The IUPAC name of ethyl 5-(1-benzyl-3,3-difluoropiperidin-4-yl)-2-methylpyrimidine-4-carboxylate (CID 118391860) is ethyl 5-(1-benzyl-3,3-difluoropiperidin-4-yl)-2-methylpyrimidine-4-carboxylate.
What is the SMILES notation for ethyl 5-(1-benzyl-3,3-difluoropiperidin-4-yl)-2-methylpyrimidine-4-carboxylate?
The canonical SMILES for ethyl 5-(1-benzyl-3,3-difluoropiperidin-4-yl)-2-methylpyrimidine-4-carboxylate is CCOC(=O)c1nc(C)ncc1C1CCN(Cc2ccccc2)CC1(F)F.
What is the InChIKey of ethyl 5-(1-benzyl-3,3-difluoropiperidin-4-yl)-2-methylpyrimidine-4-carboxylate?
The InChIKey is UXTJHFDUOBQLMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F2N3O2/c1-3-27-19(26)18-16(11-23-14(2)24-18)17-9-10-25(13-20(17,21)22)12-15-7-5-4-6-8-15/h4-8,11,17H,3,9-10,12-13H2,1-2H3.
What are the key properties of ethyl 5-(1-benzyl-3,3-difluoropiperidin-4-yl)-2-methylpyrimidine-4-carboxylate?
ethyl 5-(1-benzyl-3,3-difluoropiperidin-4-yl)-2-methylpyrimidine-4-carboxylate has a molecular weight of 375.42 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(1-benzyl-3,3-difluoropiperidin-4-yl)-2-methylpyrimidine-4-carboxylate is sourced from PubChem (CID 118391860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).