2-(4-methylpiperazin-1-yl)ethyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate

C25H25ClF3N5O2 — CID 71051085

IUPAC2-(4-methylpiperazin-1-yl)ethyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate
SMILESCN1CCN(CCOC(=O)N(c2ccc(C(F)(F)F)cc2)c2nccc(-c3cccc(Cl)c3)n2)CC1
InChIInChI=1S/C25H25ClF3N5O2/c1-32-11-13-33(14-12-32)15-16-36-24(35)34(21-7-5-19(6-8-21)25(27,28)29)23-30-10-9-22(31-23)18-3-2-4-20(26)17-18/h2-10,17H,11-16H2,1H3
InChIKeyVOJLMIJJDPHSJZ-UHFFFAOYSA-N
MW519.96 g/mol
LogP5.34
Rot. Bonds6

About 2-(4-methylpiperazin-1-yl)ethyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate

2-(4-methylpiperazin-1-yl)ethyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate (PubChem CID 71051085) has the molecular formula C25H25ClF3N5O2 and a molecular weight of 519.96 g/mol. Its IUPAC name is 2-(4-methylpiperazin-1-yl)ethyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate.

Molecular Properties

Compound Name2-(4-methylpiperazin-1-yl)ethyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate
PubChem CID71051085
Molecular FormulaC25H25ClF3N5O2
Molecular Weight519.96 g/mol
Exact Mass519.16
IUPAC Name2-(4-methylpiperazin-1-yl)ethyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate
SMILESCN1CCN(CCOC(=O)N(c2ccc(C(F)(F)F)cc2)c2nccc(-c3cccc(Cl)c3)n2)CC1
InChIInChI=1S/C25H25ClF3N5O2/c1-32-11-13-33(14-12-32)15-16-36-24(35)34(21-7-5-19(6-8-21)25(27,28)29)23-30-10-9-22(31-23)18-3-2-4-20(26)17-18/h2-10,17H,11-16H2,1H3
InChIKeyVOJLMIJJDPHSJZ-UHFFFAOYSA-N
XLogP5.34
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.96
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpiperazin-1-yl)ethyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate?
The IUPAC name of 2-(4-methylpiperazin-1-yl)ethyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate (CID 71051085) is 2-(4-methylpiperazin-1-yl)ethyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate.
What is the SMILES notation for 2-(4-methylpiperazin-1-yl)ethyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate?
The canonical SMILES for 2-(4-methylpiperazin-1-yl)ethyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate is CN1CCN(CCOC(=O)N(c2ccc(C(F)(F)F)cc2)c2nccc(-c3cccc(Cl)c3)n2)CC1.
What is the InChIKey of 2-(4-methylpiperazin-1-yl)ethyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate?
The InChIKey is VOJLMIJJDPHSJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClF3N5O2/c1-32-11-13-33(14-12-32)15-16-36-24(35)34(21-7-5-19(6-8-21)25(27,28)29)23-30-10-9-22(31-23)18-3-2-4-20(26)17-18/h2-10,17H,11-16H2,1H3.
What are the key properties of 2-(4-methylpiperazin-1-yl)ethyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate?
2-(4-methylpiperazin-1-yl)ethyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate has a molecular weight of 519.96 g/mol, XLogP of 5.34, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpiperazin-1-yl)ethyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate is sourced from PubChem (CID 71051085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).