(5-fluoro-3-pyridinyl) 4-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate

C18H16ClF4N3O2 — CID 135320749

IUPAC(5-fluoro-3-pyridinyl) 4-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
SMILESO=C(Oc1cncc(F)c1)N1CCN(Cc2cc(Cl)ccc2C(F)(F)F)CC1
InChIInChI=1S/C18H16ClF4N3O2/c19-13-1-2-16(18(21,22)23)12(7-13)11-25-3-5-26(6-4-25)17(27)28-15-8-14(20)9-24-10-15/h1-2,7-10H,3-6,11H2
InChIKeyQETDNWXELKMAQP-UHFFFAOYSA-N
MW417.79 g/mol
LogP4.21
Rot. Bonds3

About (5-fluoro-3-pyridinyl) 4-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate

(5-fluoro-3-pyridinyl) 4-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate (PubChem CID 135320749) has the molecular formula C18H16ClF4N3O2 and a molecular weight of 417.79 g/mol. Its IUPAC name is (5-fluoro-3-pyridinyl) 4-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name(5-fluoro-3-pyridinyl) 4-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
PubChem CID135320749
Molecular FormulaC18H16ClF4N3O2
Molecular Weight417.79 g/mol
Exact Mass417.09
IUPAC Name(5-fluoro-3-pyridinyl) 4-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
SMILESO=C(Oc1cncc(F)c1)N1CCN(Cc2cc(Cl)ccc2C(F)(F)F)CC1
InChIInChI=1S/C18H16ClF4N3O2/c19-13-1-2-16(18(21,22)23)12(7-13)11-25-3-5-26(6-4-25)17(27)28-15-8-14(20)9-24-10-15/h1-2,7-10H,3-6,11H2
InChIKeyQETDNWXELKMAQP-UHFFFAOYSA-N
XLogP4.21
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.79
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5-fluoro-3-pyridinyl) 4-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of (5-fluoro-3-pyridinyl) 4-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate (CID 135320749) is (5-fluoro-3-pyridinyl) 4-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for (5-fluoro-3-pyridinyl) 4-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for (5-fluoro-3-pyridinyl) 4-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate is O=C(Oc1cncc(F)c1)N1CCN(Cc2cc(Cl)ccc2C(F)(F)F)CC1.
What is the InChIKey of (5-fluoro-3-pyridinyl) 4-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?
The InChIKey is QETDNWXELKMAQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClF4N3O2/c19-13-1-2-16(18(21,22)23)12(7-13)11-25-3-5-26(6-4-25)17(27)28-15-8-14(20)9-24-10-15/h1-2,7-10H,3-6,11H2.
What are the key properties of (5-fluoro-3-pyridinyl) 4-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?
(5-fluoro-3-pyridinyl) 4-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 417.79 g/mol, XLogP of 4.21, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-fluoro-3-pyridinyl) 4-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 135320749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).