[4-chloro-3-(trifluoromethyl)phenyl]-[4-[2-(ethylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]methanone

C19H21ClF3N5O — CID 155258860

IUPAC[4-chloro-3-(trifluoromethyl)phenyl]-[4-[2-(ethylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCCNc1nc(C)cc(N2CCN(C(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2)n1
InChIInChI=1S/C19H21ClF3N5O/c1-3-24-18-25-12(2)10-16(26-18)27-6-8-28(9-7-27)17(29)13-4-5-15(20)14(11-13)19(21,22)23/h4-5,10-11H,3,6-9H2,1-2H3,(H,24,25,26)
InChIKeyIERAYIORGQUJOV-UHFFFAOYSA-N
MW427.86 g/mol
LogP3.85
Rot. Bonds4

About [4-chloro-3-(trifluoromethyl)phenyl]-[4-[2-(ethylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]methanone

[4-chloro-3-(trifluoromethyl)phenyl]-[4-[2-(ethylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]methanone (PubChem CID 155258860) has the molecular formula C19H21ClF3N5O and a molecular weight of 427.86 g/mol. Its IUPAC name is [4-chloro-3-(trifluoromethyl)phenyl]-[4-[2-(ethylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-chloro-3-(trifluoromethyl)phenyl]-[4-[2-(ethylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]methanone
PubChem CID155258860
Molecular FormulaC19H21ClF3N5O
Molecular Weight427.86 g/mol
Exact Mass427.14
IUPAC Name[4-chloro-3-(trifluoromethyl)phenyl]-[4-[2-(ethylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCCNc1nc(C)cc(N2CCN(C(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2)n1
InChIInChI=1S/C19H21ClF3N5O/c1-3-24-18-25-12(2)10-16(26-18)27-6-8-28(9-7-27)17(29)13-4-5-15(20)14(11-13)19(21,22)23/h4-5,10-11H,3,6-9H2,1-2H3,(H,24,25,26)
InChIKeyIERAYIORGQUJOV-UHFFFAOYSA-N
XLogP3.85
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.86
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [4-chloro-3-(trifluoromethyl)phenyl]-[4-[2-(ethylamino)-6-methylpyrimidin-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 [4-chloro-3-(trifluoromethyl)phenyl]-[4-[2-(ethylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]methanone?
The IUPAC name of [4-chloro-3-(trifluoromethyl)phenyl]-[4-[2-(ethylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]methanone (CID 155258860) is [4-chloro-3-(trifluoromethyl)phenyl]-[4-[2-(ethylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]methanone.
What is the SMILES notation for [4-chloro-3-(trifluoromethyl)phenyl]-[4-[2-(ethylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]methanone?
The canonical SMILES for [4-chloro-3-(trifluoromethyl)phenyl]-[4-[2-(ethylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]methanone is CCNc1nc(C)cc(N2CCN(C(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2)n1.
What is the InChIKey of [4-chloro-3-(trifluoromethyl)phenyl]-[4-[2-(ethylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]methanone?
The InChIKey is IERAYIORGQUJOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClF3N5O/c1-3-24-18-25-12(2)10-16(26-18)27-6-8-28(9-7-27)17(29)13-4-5-15(20)14(11-13)19(21,22)23/h4-5,10-11H,3,6-9H2,1-2H3,(H,24,25,26).
What are the key properties of [4-chloro-3-(trifluoromethyl)phenyl]-[4-[2-(ethylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]methanone?
[4-chloro-3-(trifluoromethyl)phenyl]-[4-[2-(ethylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]methanone has a molecular weight of 427.86 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-3-(trifluoromethyl)phenyl]-[4-[2-(ethylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 155258860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).