2-(3-methylphenyl)ethyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate

C20H22F3N3O2 — CID 6734400

IUPAC2-(3-methylphenyl)ethyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
SMILESCc1cccc(CCOC(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)c1
InChIInChI=1S/C20H22F3N3O2/c1-15-3-2-4-16(13-15)7-12-28-19(27)26-10-8-25(9-11-26)18-6-5-17(14-24-18)20(21,22)23/h2-6,13-14H,7-12H2,1H3
InChIKeyJOPFXZDDTAFSJP-UHFFFAOYSA-N
MW393.41 g/mol
LogP3.91
Rot. Bonds4

About 2-(3-methylphenyl)ethyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate

2-(3-methylphenyl)ethyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 6734400) has the molecular formula C20H22F3N3O2 and a molecular weight of 393.41 g/mol. Its IUPAC name is 2-(3-methylphenyl)ethyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name2-(3-methylphenyl)ethyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
PubChem CID6734400
Molecular FormulaC20H22F3N3O2
Molecular Weight393.41 g/mol
Exact Mass393.17
IUPAC Name2-(3-methylphenyl)ethyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
SMILESCc1cccc(CCOC(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)c1
InChIInChI=1S/C20H22F3N3O2/c1-15-3-2-4-16(13-15)7-12-28-19(27)26-10-8-25(9-11-26)18-6-5-17(14-24-18)20(21,22)23/h2-6,13-14H,7-12H2,1H3
InChIKeyJOPFXZDDTAFSJP-UHFFFAOYSA-N
XLogP3.91
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.41
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenyl)ethyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of 2-(3-methylphenyl)ethyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate (CID 6734400) is 2-(3-methylphenyl)ethyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for 2-(3-methylphenyl)ethyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for 2-(3-methylphenyl)ethyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate is Cc1cccc(CCOC(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)c1.
What is the InChIKey of 2-(3-methylphenyl)ethyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is JOPFXZDDTAFSJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N3O2/c1-15-3-2-4-16(13-15)7-12-28-19(27)26-10-8-25(9-11-26)18-6-5-17(14-24-18)20(21,22)23/h2-6,13-14H,7-12H2,1H3.
What are the key properties of 2-(3-methylphenyl)ethyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate?
2-(3-methylphenyl)ethyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 393.41 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenyl)ethyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 6734400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).