(5-chloro-2-methoxyphenyl)-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone

C18H18ClF3N4O2 — CID 91892377

IUPAC(5-chloro-2-methoxyphenyl)-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCOc1ccc(Cl)cc1C(=O)N1CCN(c2cc(C(F)(F)F)nc(C)n2)CC1
InChIInChI=1S/C18H18ClF3N4O2/c1-11-23-15(18(20,21)22)10-16(24-11)25-5-7-26(8-6-25)17(27)13-9-12(19)3-4-14(13)28-2/h3-4,9-10H,5-8H2,1-2H3
InChIKeyWYZXKWLUYJOHOX-UHFFFAOYSA-N
MW414.82 g/mol
LogP3.43
Rot. Bonds3

About (5-chloro-2-methoxyphenyl)-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone

(5-chloro-2-methoxyphenyl)-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone (PubChem CID 91892377) has the molecular formula C18H18ClF3N4O2 and a molecular weight of 414.82 g/mol. Its IUPAC name is (5-chloro-2-methoxyphenyl)-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(5-chloro-2-methoxyphenyl)-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone
PubChem CID91892377
Molecular FormulaC18H18ClF3N4O2
Molecular Weight414.82 g/mol
Exact Mass414.11
IUPAC Name(5-chloro-2-methoxyphenyl)-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCOc1ccc(Cl)cc1C(=O)N1CCN(c2cc(C(F)(F)F)nc(C)n2)CC1
InChIInChI=1S/C18H18ClF3N4O2/c1-11-23-15(18(20,21)22)10-16(24-11)25-5-7-26(8-6-25)17(27)13-9-12(19)3-4-14(13)28-2/h3-4,9-10H,5-8H2,1-2H3
InChIKeyWYZXKWLUYJOHOX-UHFFFAOYSA-N
XLogP3.43
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.82
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (5-chloro-2-methoxyphenyl)-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone 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 (5-chloro-2-methoxyphenyl)-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone?
The IUPAC name of (5-chloro-2-methoxyphenyl)-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone (CID 91892377) is (5-chloro-2-methoxyphenyl)-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone.
What is the SMILES notation for (5-chloro-2-methoxyphenyl)-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone?
The canonical SMILES for (5-chloro-2-methoxyphenyl)-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone is COc1ccc(Cl)cc1C(=O)N1CCN(c2cc(C(F)(F)F)nc(C)n2)CC1.
What is the InChIKey of (5-chloro-2-methoxyphenyl)-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone?
The InChIKey is WYZXKWLUYJOHOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClF3N4O2/c1-11-23-15(18(20,21)22)10-16(24-11)25-5-7-26(8-6-25)17(27)13-9-12(19)3-4-14(13)28-2/h3-4,9-10H,5-8H2,1-2H3.
What are the key properties of (5-chloro-2-methoxyphenyl)-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone?
(5-chloro-2-methoxyphenyl)-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone has a molecular weight of 414.82 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-methoxyphenyl)-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 91892377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).