2-(4-cyanophenyl)ethyl 4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate

C20H19F3N4O2 — CID 6734140

IUPAC2-(4-cyanophenyl)ethyl 4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
SMILESN#Cc1ccc(CCOC(=O)N2CCN(c3cc(C(F)(F)F)ccn3)CC2)cc1
InChIInChI=1S/C20H19F3N4O2/c21-20(22,23)17-5-7-25-18(13-17)26-8-10-27(11-9-26)19(28)29-12-6-15-1-3-16(14-24)4-2-15/h1-5,7,13H,6,8-12H2
InChIKeyBYQHNZWSOOXBRM-UHFFFAOYSA-N
MW404.39 g/mol
LogP3.47
Rot. Bonds4

About 2-(4-cyanophenyl)ethyl 4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate

2-(4-cyanophenyl)ethyl 4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 6734140) has the molecular formula C20H19F3N4O2 and a molecular weight of 404.39 g/mol. Its IUPAC name is 2-(4-cyanophenyl)ethyl 4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name2-(4-cyanophenyl)ethyl 4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
PubChem CID6734140
Molecular FormulaC20H19F3N4O2
Molecular Weight404.39 g/mol
Exact Mass404.15
IUPAC Name2-(4-cyanophenyl)ethyl 4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
SMILESN#Cc1ccc(CCOC(=O)N2CCN(c3cc(C(F)(F)F)ccn3)CC2)cc1
InChIInChI=1S/C20H19F3N4O2/c21-20(22,23)17-5-7-25-18(13-17)26-8-10-27(11-9-26)19(28)29-12-6-15-1-3-16(14-24)4-2-15/h1-5,7,13H,6,8-12H2
InChIKeyBYQHNZWSOOXBRM-UHFFFAOYSA-N
XLogP3.47
TPSA69.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.39
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-cyanophenyl)ethyl 4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of 2-(4-cyanophenyl)ethyl 4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate (CID 6734140) is 2-(4-cyanophenyl)ethyl 4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for 2-(4-cyanophenyl)ethyl 4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for 2-(4-cyanophenyl)ethyl 4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate is N#Cc1ccc(CCOC(=O)N2CCN(c3cc(C(F)(F)F)ccn3)CC2)cc1.
What is the InChIKey of 2-(4-cyanophenyl)ethyl 4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is BYQHNZWSOOXBRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4O2/c21-20(22,23)17-5-7-25-18(13-17)26-8-10-27(11-9-26)19(28)29-12-6-15-1-3-16(14-24)4-2-15/h1-5,7,13H,6,8-12H2.
What are the key properties of 2-(4-cyanophenyl)ethyl 4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate?
2-(4-cyanophenyl)ethyl 4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 404.39 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyanophenyl)ethyl 4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 6734140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).