[1-(6-methoxypyrimidin-4-yl)piperidin-4-yl]-[[1-(2,2,2-trifluoroacetyl)piperidin-3-yl]methyl]carbamic acid

C19H26F3N5O4 — CID 122651643

IUPAC[1-(6-methoxypyrimidin-4-yl)piperidin-4-yl]-[[1-(2,2,2-trifluoroacetyl)piperidin-3-yl]methyl]carbamic acid
SMILESCOc1cc(N2CCC(N(CC3CCCN(C(=O)C(F)(F)F)C3)C(=O)O)CC2)ncn1
InChIInChI=1S/C19H26F3N5O4/c1-31-16-9-15(23-12-24-16)25-7-4-14(5-8-25)27(18(29)30)11-13-3-2-6-26(10-13)17(28)19(20,21)22/h9,12-14H,2-8,10-11H2,1H3,(H,29,30)
InChIKeyQJTDWUMTMYFPKQ-UHFFFAOYSA-N
MW445.44 g/mol
LogP2.23
Rot. Bonds5

About [1-(6-methoxypyrimidin-4-yl)piperidin-4-yl]-[[1-(2,2,2-trifluoroacetyl)piperidin-3-yl]methyl]carbamic acid

[1-(6-methoxypyrimidin-4-yl)piperidin-4-yl]-[[1-(2,2,2-trifluoroacetyl)piperidin-3-yl]methyl]carbamic acid (PubChem CID 122651643) has the molecular formula C19H26F3N5O4 and a molecular weight of 445.44 g/mol. Its IUPAC name is [1-(6-methoxypyrimidin-4-yl)piperidin-4-yl]-[[1-(2,2,2-trifluoroacetyl)piperidin-3-yl]methyl]carbamic acid.

Molecular Properties

Compound Name[1-(6-methoxypyrimidin-4-yl)piperidin-4-yl]-[[1-(2,2,2-trifluoroacetyl)piperidin-3-yl]methyl]carbamic acid
PubChem CID122651643
Molecular FormulaC19H26F3N5O4
Molecular Weight445.44 g/mol
Exact Mass445.19
IUPAC Name[1-(6-methoxypyrimidin-4-yl)piperidin-4-yl]-[[1-(2,2,2-trifluoroacetyl)piperidin-3-yl]methyl]carbamic acid
SMILESCOc1cc(N2CCC(N(CC3CCCN(C(=O)C(F)(F)F)C3)C(=O)O)CC2)ncn1
InChIInChI=1S/C19H26F3N5O4/c1-31-16-9-15(23-12-24-16)25-7-4-14(5-8-25)27(18(29)30)11-13-3-2-6-26(10-13)17(28)19(20,21)22/h9,12-14H,2-8,10-11H2,1H3,(H,29,30)
InChIKeyQJTDWUMTMYFPKQ-UHFFFAOYSA-N
XLogP2.23
TPSA99.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.44
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-(6-methoxypyrimidin-4-yl)piperidin-4-yl]-[[1-(2,2,2-trifluoroacetyl)piperidin-3-yl]methyl]carbamic acid?
The IUPAC name of [1-(6-methoxypyrimidin-4-yl)piperidin-4-yl]-[[1-(2,2,2-trifluoroacetyl)piperidin-3-yl]methyl]carbamic acid (CID 122651643) is [1-(6-methoxypyrimidin-4-yl)piperidin-4-yl]-[[1-(2,2,2-trifluoroacetyl)piperidin-3-yl]methyl]carbamic acid.
What is the SMILES notation for [1-(6-methoxypyrimidin-4-yl)piperidin-4-yl]-[[1-(2,2,2-trifluoroacetyl)piperidin-3-yl]methyl]carbamic acid?
The canonical SMILES for [1-(6-methoxypyrimidin-4-yl)piperidin-4-yl]-[[1-(2,2,2-trifluoroacetyl)piperidin-3-yl]methyl]carbamic acid is COc1cc(N2CCC(N(CC3CCCN(C(=O)C(F)(F)F)C3)C(=O)O)CC2)ncn1.
What is the InChIKey of [1-(6-methoxypyrimidin-4-yl)piperidin-4-yl]-[[1-(2,2,2-trifluoroacetyl)piperidin-3-yl]methyl]carbamic acid?
The InChIKey is QJTDWUMTMYFPKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F3N5O4/c1-31-16-9-15(23-12-24-16)25-7-4-14(5-8-25)27(18(29)30)11-13-3-2-6-26(10-13)17(28)19(20,21)22/h9,12-14H,2-8,10-11H2,1H3,(H,29,30).
What are the key properties of [1-(6-methoxypyrimidin-4-yl)piperidin-4-yl]-[[1-(2,2,2-trifluoroacetyl)piperidin-3-yl]methyl]carbamic acid?
[1-(6-methoxypyrimidin-4-yl)piperidin-4-yl]-[[1-(2,2,2-trifluoroacetyl)piperidin-3-yl]methyl]carbamic acid has a molecular weight of 445.44 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(6-methoxypyrimidin-4-yl)piperidin-4-yl]-[[1-(2,2,2-trifluoroacetyl)piperidin-3-yl]methyl]carbamic acid is sourced from PubChem (CID 122651643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).