2-(4-methylpiperidin-1-yl)-4-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine

C16H22F3N3 — CID 17382096

IUPAC2-(4-methylpiperidin-1-yl)-4-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine
SMILESCC1CCN(c2nc3c(c(C(F)(F)F)n2)CCCCC3)CC1
InChIInChI=1S/C16H22F3N3/c1-11-7-9-22(10-8-11)15-20-13-6-4-2-3-5-12(13)14(21-15)16(17,18)19/h11H,2-10H2,1H3
InChIKeyGVFMDHDBGULJJR-UHFFFAOYSA-N
MW313.37 g/mol
LogP4.00
Rot. Bonds1

About 2-(4-methylpiperidin-1-yl)-4-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine

2-(4-methylpiperidin-1-yl)-4-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine (PubChem CID 17382096) has the molecular formula C16H22F3N3 and a molecular weight of 313.37 g/mol. Its IUPAC name is 2-(4-methylpiperidin-1-yl)-4-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine.

Molecular Properties

Compound Name2-(4-methylpiperidin-1-yl)-4-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine
PubChem CID17382096
Molecular FormulaC16H22F3N3
Molecular Weight313.37 g/mol
Exact Mass313.18
IUPAC Name2-(4-methylpiperidin-1-yl)-4-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine
SMILESCC1CCN(c2nc3c(c(C(F)(F)F)n2)CCCCC3)CC1
InChIInChI=1S/C16H22F3N3/c1-11-7-9-22(10-8-11)15-20-13-6-4-2-3-5-12(13)14(21-15)16(17,18)19/h11H,2-10H2,1H3
InChIKeyGVFMDHDBGULJJR-UHFFFAOYSA-N
XLogP4.00
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.37
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(4-methylpiperidin-1-yl)-4-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpiperidin-1-yl)-4-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine?
The IUPAC name of 2-(4-methylpiperidin-1-yl)-4-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine (CID 17382096) is 2-(4-methylpiperidin-1-yl)-4-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine.
What is the SMILES notation for 2-(4-methylpiperidin-1-yl)-4-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine?
The canonical SMILES for 2-(4-methylpiperidin-1-yl)-4-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine is CC1CCN(c2nc3c(c(C(F)(F)F)n2)CCCCC3)CC1.
What is the InChIKey of 2-(4-methylpiperidin-1-yl)-4-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine?
The InChIKey is GVFMDHDBGULJJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3N3/c1-11-7-9-22(10-8-11)15-20-13-6-4-2-3-5-12(13)14(21-15)16(17,18)19/h11H,2-10H2,1H3.
What are the key properties of 2-(4-methylpiperidin-1-yl)-4-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine?
2-(4-methylpiperidin-1-yl)-4-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine has a molecular weight of 313.37 g/mol, XLogP of 4.00, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpiperidin-1-yl)-4-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine is sourced from PubChem (CID 17382096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).