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

C19H19ClF3N3O2 — CID 6734995

IUPAC2-(4-chlorophenyl)ethyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
SMILESO=C(OCCc1ccc(Cl)cc1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C19H19ClF3N3O2/c20-16-4-1-14(2-5-16)7-12-28-18(27)26-10-8-25(9-11-26)17-6-3-15(13-24-17)19(21,22)23/h1-6,13H,7-12H2
InChIKeySOHAVGILNDJAPS-UHFFFAOYSA-N
MW413.83 g/mol
LogP4.26
Rot. Bonds4

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

2-(4-chlorophenyl)ethyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 6734995) has the molecular formula C19H19ClF3N3O2 and a molecular weight of 413.83 g/mol. Its IUPAC name is 2-(4-chlorophenyl)ethyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name2-(4-chlorophenyl)ethyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
PubChem CID6734995
Molecular FormulaC19H19ClF3N3O2
Molecular Weight413.83 g/mol
Exact Mass413.11
IUPAC Name2-(4-chlorophenyl)ethyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
SMILESO=C(OCCc1ccc(Cl)cc1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C19H19ClF3N3O2/c20-16-4-1-14(2-5-16)7-12-28-18(27)26-10-8-25(9-11-26)17-6-3-15(13-24-17)19(21,22)23/h1-6,13H,7-12H2
InChIKeySOHAVGILNDJAPS-UHFFFAOYSA-N
XLogP4.26
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.83
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)ethyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of 2-(4-chlorophenyl)ethyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate (CID 6734995) is 2-(4-chlorophenyl)ethyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for 2-(4-chlorophenyl)ethyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for 2-(4-chlorophenyl)ethyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate is O=C(OCCc1ccc(Cl)cc1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1.
What is the InChIKey of 2-(4-chlorophenyl)ethyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is SOHAVGILNDJAPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClF3N3O2/c20-16-4-1-14(2-5-16)7-12-28-18(27)26-10-8-25(9-11-26)17-6-3-15(13-24-17)19(21,22)23/h1-6,13H,7-12H2.
What are the key properties of 2-(4-chlorophenyl)ethyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate?
2-(4-chlorophenyl)ethyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 413.83 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)ethyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 6734995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).