(2-fluorophenyl)methyl 4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate

C18H17F4N3O2 — CID 6734436

IUPAC(2-fluorophenyl)methyl 4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
SMILESO=C(OCc1ccccc1F)N1CCN(c2cc(C(F)(F)F)ccn2)CC1
InChIInChI=1S/C18H17F4N3O2/c19-15-4-2-1-3-13(15)12-27-17(26)25-9-7-24(8-10-25)16-11-14(5-6-23-16)18(20,21)22/h1-6,11H,7-10,12H2
InChIKeyVIBWVJDALCKVBU-UHFFFAOYSA-N
MW383.35 g/mol
LogP3.70
Rot. Bonds3

About (2-fluorophenyl)methyl 4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate

(2-fluorophenyl)methyl 4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 6734436) has the molecular formula C18H17F4N3O2 and a molecular weight of 383.35 g/mol. Its IUPAC name is (2-fluorophenyl)methyl 4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name(2-fluorophenyl)methyl 4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
PubChem CID6734436
Molecular FormulaC18H17F4N3O2
Molecular Weight383.35 g/mol
Exact Mass383.13
IUPAC Name(2-fluorophenyl)methyl 4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
SMILESO=C(OCc1ccccc1F)N1CCN(c2cc(C(F)(F)F)ccn2)CC1
InChIInChI=1S/C18H17F4N3O2/c19-15-4-2-1-3-13(15)12-27-17(26)25-9-7-24(8-10-25)16-11-14(5-6-23-16)18(20,21)22/h1-6,11H,7-10,12H2
InChIKeyVIBWVJDALCKVBU-UHFFFAOYSA-N
XLogP3.70
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.35
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2-fluorophenyl)methyl 4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of (2-fluorophenyl)methyl 4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate (CID 6734436) is (2-fluorophenyl)methyl 4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for (2-fluorophenyl)methyl 4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for (2-fluorophenyl)methyl 4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate is O=C(OCc1ccccc1F)N1CCN(c2cc(C(F)(F)F)ccn2)CC1.
What is the InChIKey of (2-fluorophenyl)methyl 4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is VIBWVJDALCKVBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F4N3O2/c19-15-4-2-1-3-13(15)12-27-17(26)25-9-7-24(8-10-25)16-11-14(5-6-23-16)18(20,21)22/h1-6,11H,7-10,12H2.
What are the key properties of (2-fluorophenyl)methyl 4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate?
(2-fluorophenyl)methyl 4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 383.35 g/mol, XLogP of 3.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluorophenyl)methyl 4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 6734436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).