N-[(4-chlorophenyl)-[2-(trifluoromethyl)pyrimidin-4-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide

C18H17ClF3N5O2 — CID 167173896

IUPACN-[(4-chlorophenyl)-[2-(trifluoromethyl)pyrimidin-4-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide
SMILESCC1C(=O)NCCN1C(=O)NC(c1ccc(Cl)cc1)c1ccnc(C(F)(F)F)n1
InChIInChI=1S/C18H17ClF3N5O2/c1-10-15(28)23-8-9-27(10)17(29)26-14(11-2-4-12(19)5-3-11)13-6-7-24-16(25-13)18(20,21)22/h2-7,10,14H,8-9H2,1H3,(H,23,28)(H,26,29)
InChIKeyWPIKZRHWMFIMOY-UHFFFAOYSA-N
MW427.81 g/mol
LogP2.77
Rot. Bonds3

About N-[(4-chlorophenyl)-[2-(trifluoromethyl)pyrimidin-4-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide

N-[(4-chlorophenyl)-[2-(trifluoromethyl)pyrimidin-4-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide (PubChem CID 167173896) has the molecular formula C18H17ClF3N5O2 and a molecular weight of 427.81 g/mol. Its IUPAC name is N-[(4-chlorophenyl)-[2-(trifluoromethyl)pyrimidin-4-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)-[2-(trifluoromethyl)pyrimidin-4-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide
PubChem CID167173896
Molecular FormulaC18H17ClF3N5O2
Molecular Weight427.81 g/mol
Exact Mass427.10
IUPAC NameN-[(4-chlorophenyl)-[2-(trifluoromethyl)pyrimidin-4-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide
SMILESCC1C(=O)NCCN1C(=O)NC(c1ccc(Cl)cc1)c1ccnc(C(F)(F)F)n1
InChIInChI=1S/C18H17ClF3N5O2/c1-10-15(28)23-8-9-27(10)17(29)26-14(11-2-4-12(19)5-3-11)13-6-7-24-16(25-13)18(20,21)22/h2-7,10,14H,8-9H2,1H3,(H,23,28)(H,26,29)
InChIKeyWPIKZRHWMFIMOY-UHFFFAOYSA-N
XLogP2.77
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.81
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)-[2-(trifluoromethyl)pyrimidin-4-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide?
The IUPAC name of N-[(4-chlorophenyl)-[2-(trifluoromethyl)pyrimidin-4-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide (CID 167173896) is N-[(4-chlorophenyl)-[2-(trifluoromethyl)pyrimidin-4-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide.
What is the SMILES notation for N-[(4-chlorophenyl)-[2-(trifluoromethyl)pyrimidin-4-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide?
The canonical SMILES for N-[(4-chlorophenyl)-[2-(trifluoromethyl)pyrimidin-4-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide is CC1C(=O)NCCN1C(=O)NC(c1ccc(Cl)cc1)c1ccnc(C(F)(F)F)n1.
What is the InChIKey of N-[(4-chlorophenyl)-[2-(trifluoromethyl)pyrimidin-4-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide?
The InChIKey is WPIKZRHWMFIMOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClF3N5O2/c1-10-15(28)23-8-9-27(10)17(29)26-14(11-2-4-12(19)5-3-11)13-6-7-24-16(25-13)18(20,21)22/h2-7,10,14H,8-9H2,1H3,(H,23,28)(H,26,29).
What are the key properties of N-[(4-chlorophenyl)-[2-(trifluoromethyl)pyrimidin-4-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide?
N-[(4-chlorophenyl)-[2-(trifluoromethyl)pyrimidin-4-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide has a molecular weight of 427.81 g/mol, XLogP of 2.77, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)-[2-(trifluoromethyl)pyrimidin-4-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide is sourced from PubChem (CID 167173896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).