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

C20H22F3N3O2 — CID 6735993

IUPAC2-phenylpropyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
SMILESCC(COC(=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1)c1ccccc1
InChIInChI=1S/C20H22F3N3O2/c1-15(16-5-3-2-4-6-16)14-28-19(27)26-11-9-25(10-12-26)18-8-7-17(13-24-18)20(21,22)23/h2-8,13,15H,9-12,14H2,1H3
InChIKeyOHFMRXWKYBYGLP-UHFFFAOYSA-N
MW393.41 g/mol
LogP4.16
Rot. Bonds4

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

2-phenylpropyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 6735993) has the molecular formula C20H22F3N3O2 and a molecular weight of 393.41 g/mol. Its IUPAC name is 2-phenylpropyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name2-phenylpropyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
PubChem CID6735993
Molecular FormulaC20H22F3N3O2
Molecular Weight393.41 g/mol
Exact Mass393.17
IUPAC Name2-phenylpropyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
SMILESCC(COC(=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1)c1ccccc1
InChIInChI=1S/C20H22F3N3O2/c1-15(16-5-3-2-4-6-16)14-28-19(27)26-11-9-25(10-12-26)18-8-7-17(13-24-18)20(21,22)23/h2-8,13,15H,9-12,14H2,1H3
InChIKeyOHFMRXWKYBYGLP-UHFFFAOYSA-N
XLogP4.16
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 ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-phenylpropyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of 2-phenylpropyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate (CID 6735993) is 2-phenylpropyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for 2-phenylpropyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for 2-phenylpropyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate is CC(COC(=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1)c1ccccc1.
What is the InChIKey of 2-phenylpropyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is OHFMRXWKYBYGLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N3O2/c1-15(16-5-3-2-4-6-16)14-28-19(27)26-11-9-25(10-12-26)18-8-7-17(13-24-18)20(21,22)23/h2-8,13,15H,9-12,14H2,1H3.
What are the key properties of 2-phenylpropyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate?
2-phenylpropyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 393.41 g/mol, XLogP of 4.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylpropyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 6735993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).