3-[[1-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one

C20H24F3N5O — CID 126943712

IUPAC3-[[1-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
SMILESO=c1cc(C(F)(F)F)ncn1CC1CCN(c2ncnc3c2CCCCC3)CC1
InChIInChI=1S/C20H24F3N5O/c21-20(22,23)17-10-18(29)28(13-26-17)11-14-6-8-27(9-7-14)19-15-4-2-1-3-5-16(15)24-12-25-19/h10,12-14H,1-9,11H2
InChIKeyABZPQGBRLNQKRV-UHFFFAOYSA-N
MW407.44 g/mol
LogP3.24
Rot. Bonds3

About 3-[[1-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one

3-[[1-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one (PubChem CID 126943712) has the molecular formula C20H24F3N5O and a molecular weight of 407.44 g/mol. Its IUPAC name is 3-[[1-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one.

Molecular Properties

Compound Name3-[[1-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
PubChem CID126943712
Molecular FormulaC20H24F3N5O
Molecular Weight407.44 g/mol
Exact Mass407.19
IUPAC Name3-[[1-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
SMILESO=c1cc(C(F)(F)F)ncn1CC1CCN(c2ncnc3c2CCCCC3)CC1
InChIInChI=1S/C20H24F3N5O/c21-20(22,23)17-10-18(29)28(13-26-17)11-14-6-8-27(9-7-14)19-15-4-2-1-3-5-16(15)24-12-25-19/h10,12-14H,1-9,11H2
InChIKeyABZPQGBRLNQKRV-UHFFFAOYSA-N
XLogP3.24
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.44
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
The IUPAC name of 3-[[1-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one (CID 126943712) is 3-[[1-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one.
What is the SMILES notation for 3-[[1-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
The canonical SMILES for 3-[[1-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one is O=c1cc(C(F)(F)F)ncn1CC1CCN(c2ncnc3c2CCCCC3)CC1.
What is the InChIKey of 3-[[1-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
The InChIKey is ABZPQGBRLNQKRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3N5O/c21-20(22,23)17-10-18(29)28(13-26-17)11-14-6-8-27(9-7-14)19-15-4-2-1-3-5-16(15)24-12-25-19/h10,12-14H,1-9,11H2.
What are the key properties of 3-[[1-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
3-[[1-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one has a molecular weight of 407.44 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one is sourced from PubChem (CID 126943712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).