(4-chlorophenyl)methyl 2-piperidin-1-yl-4-(trifluoromethyl)pyrimidine-5-carboxylate

C18H17ClF3N3O2 — CID 2808232

IUPAC(4-chlorophenyl)methyl 2-piperidin-1-yl-4-(trifluoromethyl)pyrimidine-5-carboxylate
SMILESO=C(OCc1ccc(Cl)cc1)c1cnc(N2CCCCC2)nc1C(F)(F)F
InChIInChI=1S/C18H17ClF3N3O2/c19-13-6-4-12(5-7-13)11-27-16(26)14-10-23-17(24-15(14)18(20,21)22)25-8-2-1-3-9-25/h4-7,10H,1-3,8-9,11H2
InChIKeyMZJOUBIXVVNWDF-UHFFFAOYSA-N
MW399.80 g/mol
LogP4.50
Rot. Bonds4

About (4-chlorophenyl)methyl 2-piperidin-1-yl-4-(trifluoromethyl)pyrimidine-5-carboxylate

(4-chlorophenyl)methyl 2-piperidin-1-yl-4-(trifluoromethyl)pyrimidine-5-carboxylate (PubChem CID 2808232) has the molecular formula C18H17ClF3N3O2 and a molecular weight of 399.80 g/mol. Its IUPAC name is (4-chlorophenyl)methyl 2-piperidin-1-yl-4-(trifluoromethyl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Name(4-chlorophenyl)methyl 2-piperidin-1-yl-4-(trifluoromethyl)pyrimidine-5-carboxylate
PubChem CID2808232
Molecular FormulaC18H17ClF3N3O2
Molecular Weight399.80 g/mol
Exact Mass399.10
IUPAC Name(4-chlorophenyl)methyl 2-piperidin-1-yl-4-(trifluoromethyl)pyrimidine-5-carboxylate
SMILESO=C(OCc1ccc(Cl)cc1)c1cnc(N2CCCCC2)nc1C(F)(F)F
InChIInChI=1S/C18H17ClF3N3O2/c19-13-6-4-12(5-7-13)11-27-16(26)14-10-23-17(24-15(14)18(20,21)22)25-8-2-1-3-9-25/h4-7,10H,1-3,8-9,11H2
InChIKeyMZJOUBIXVVNWDF-UHFFFAOYSA-N
XLogP4.50
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.80
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4-chlorophenyl)methyl 2-piperidin-1-yl-4-(trifluoromethyl)pyrimidine-5-carboxylate 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 (4-chlorophenyl)methyl 2-piperidin-1-yl-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The IUPAC name of (4-chlorophenyl)methyl 2-piperidin-1-yl-4-(trifluoromethyl)pyrimidine-5-carboxylate (CID 2808232) is (4-chlorophenyl)methyl 2-piperidin-1-yl-4-(trifluoromethyl)pyrimidine-5-carboxylate.
What is the SMILES notation for (4-chlorophenyl)methyl 2-piperidin-1-yl-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The canonical SMILES for (4-chlorophenyl)methyl 2-piperidin-1-yl-4-(trifluoromethyl)pyrimidine-5-carboxylate is O=C(OCc1ccc(Cl)cc1)c1cnc(N2CCCCC2)nc1C(F)(F)F.
What is the InChIKey of (4-chlorophenyl)methyl 2-piperidin-1-yl-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The InChIKey is MZJOUBIXVVNWDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClF3N3O2/c19-13-6-4-12(5-7-13)11-27-16(26)14-10-23-17(24-15(14)18(20,21)22)25-8-2-1-3-9-25/h4-7,10H,1-3,8-9,11H2.
What are the key properties of (4-chlorophenyl)methyl 2-piperidin-1-yl-4-(trifluoromethyl)pyrimidine-5-carboxylate?
(4-chlorophenyl)methyl 2-piperidin-1-yl-4-(trifluoromethyl)pyrimidine-5-carboxylate has a molecular weight of 399.80 g/mol, XLogP of 4.50, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)methyl 2-piperidin-1-yl-4-(trifluoromethyl)pyrimidine-5-carboxylate is sourced from PubChem (CID 2808232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).