N-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]-6-methoxypyrimidine-4-carboxamide

C14H20F2N4O2 — CID 136565230

IUPACN-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]-6-methoxypyrimidine-4-carboxamide
SMILESCOc1cc(C(=O)NCC2CCN(CC(F)F)CC2)ncn1
InChIInChI=1S/C14H20F2N4O2/c1-22-13-6-11(18-9-19-13)14(21)17-7-10-2-4-20(5-3-10)8-12(15)16/h6,9-10,12H,2-5,7-8H2,1H3,(H,17,21)
InChIKeyNKTJYJIFQVWSSK-UHFFFAOYSA-N
MW314.34 g/mol
LogP1.19
Rot. Bonds6

About N-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]-6-methoxypyrimidine-4-carboxamide

N-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]-6-methoxypyrimidine-4-carboxamide (PubChem CID 136565230) has the molecular formula C14H20F2N4O2 and a molecular weight of 314.34 g/mol. Its IUPAC name is N-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]-6-methoxypyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]-6-methoxypyrimidine-4-carboxamide
PubChem CID136565230
Molecular FormulaC14H20F2N4O2
Molecular Weight314.34 g/mol
Exact Mass314.16
IUPAC NameN-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]-6-methoxypyrimidine-4-carboxamide
SMILESCOc1cc(C(=O)NCC2CCN(CC(F)F)CC2)ncn1
InChIInChI=1S/C14H20F2N4O2/c1-22-13-6-11(18-9-19-13)14(21)17-7-10-2-4-20(5-3-10)8-12(15)16/h6,9-10,12H,2-5,7-8H2,1H3,(H,17,21)
InChIKeyNKTJYJIFQVWSSK-UHFFFAOYSA-N
XLogP1.19
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]-6-methoxypyrimidine-4-carboxamide?
The IUPAC name of N-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]-6-methoxypyrimidine-4-carboxamide (CID 136565230) is N-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]-6-methoxypyrimidine-4-carboxamide.
What is the SMILES notation for N-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]-6-methoxypyrimidine-4-carboxamide?
The canonical SMILES for N-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]-6-methoxypyrimidine-4-carboxamide is COc1cc(C(=O)NCC2CCN(CC(F)F)CC2)ncn1.
What is the InChIKey of N-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]-6-methoxypyrimidine-4-carboxamide?
The InChIKey is NKTJYJIFQVWSSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F2N4O2/c1-22-13-6-11(18-9-19-13)14(21)17-7-10-2-4-20(5-3-10)8-12(15)16/h6,9-10,12H,2-5,7-8H2,1H3,(H,17,21).
What are the key properties of N-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]-6-methoxypyrimidine-4-carboxamide?
N-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]-6-methoxypyrimidine-4-carboxamide has a molecular weight of 314.34 g/mol, XLogP of 1.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]-6-methoxypyrimidine-4-carboxamide is sourced from PubChem (CID 136565230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).