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

C17H16F4N4O2 — CID 135320782

IUPAC(5-fluoro-3-pyridinyl) 4-[[4-(trifluoromethyl)-3-pyridinyl]methyl]piperazine-1-carboxylate
SMILESO=C(Oc1cncc(F)c1)N1CCN(Cc2cnccc2C(F)(F)F)CC1
InChIInChI=1S/C17H16F4N4O2/c18-13-7-14(10-23-9-13)27-16(26)25-5-3-24(4-6-25)11-12-8-22-2-1-15(12)17(19,20)21/h1-2,7-10H,3-6,11H2
InChIKeyXTHTUTVORDQRRO-UHFFFAOYSA-N
MW384.33 g/mol
LogP2.95
Rot. Bonds3

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

(5-fluoro-3-pyridinyl) 4-[[4-(trifluoromethyl)-3-pyridinyl]methyl]piperazine-1-carboxylate (PubChem CID 135320782) has the molecular formula C17H16F4N4O2 and a molecular weight of 384.33 g/mol. Its IUPAC name is (5-fluoro-3-pyridinyl) 4-[[4-(trifluoromethyl)-3-pyridinyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name(5-fluoro-3-pyridinyl) 4-[[4-(trifluoromethyl)-3-pyridinyl]methyl]piperazine-1-carboxylate
PubChem CID135320782
Molecular FormulaC17H16F4N4O2
Molecular Weight384.33 g/mol
Exact Mass384.12
IUPAC Name(5-fluoro-3-pyridinyl) 4-[[4-(trifluoromethyl)-3-pyridinyl]methyl]piperazine-1-carboxylate
SMILESO=C(Oc1cncc(F)c1)N1CCN(Cc2cnccc2C(F)(F)F)CC1
InChIInChI=1S/C17H16F4N4O2/c18-13-7-14(10-23-9-13)27-16(26)25-5-3-24(4-6-25)11-12-8-22-2-1-15(12)17(19,20)21/h1-2,7-10H,3-6,11H2
InChIKeyXTHTUTVORDQRRO-UHFFFAOYSA-N
XLogP2.95
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.33
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5-fluoro-3-pyridinyl) 4-[[4-(trifluoromethyl)-3-pyridinyl]methyl]piperazine-1-carboxylate?
The IUPAC name of (5-fluoro-3-pyridinyl) 4-[[4-(trifluoromethyl)-3-pyridinyl]methyl]piperazine-1-carboxylate (CID 135320782) is (5-fluoro-3-pyridinyl) 4-[[4-(trifluoromethyl)-3-pyridinyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for (5-fluoro-3-pyridinyl) 4-[[4-(trifluoromethyl)-3-pyridinyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for (5-fluoro-3-pyridinyl) 4-[[4-(trifluoromethyl)-3-pyridinyl]methyl]piperazine-1-carboxylate is O=C(Oc1cncc(F)c1)N1CCN(Cc2cnccc2C(F)(F)F)CC1.
What is the InChIKey of (5-fluoro-3-pyridinyl) 4-[[4-(trifluoromethyl)-3-pyridinyl]methyl]piperazine-1-carboxylate?
The InChIKey is XTHTUTVORDQRRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F4N4O2/c18-13-7-14(10-23-9-13)27-16(26)25-5-3-24(4-6-25)11-12-8-22-2-1-15(12)17(19,20)21/h1-2,7-10H,3-6,11H2.
What are the key properties of (5-fluoro-3-pyridinyl) 4-[[4-(trifluoromethyl)-3-pyridinyl]methyl]piperazine-1-carboxylate?
(5-fluoro-3-pyridinyl) 4-[[4-(trifluoromethyl)-3-pyridinyl]methyl]piperazine-1-carboxylate has a molecular weight of 384.33 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-fluoro-3-pyridinyl) 4-[[4-(trifluoromethyl)-3-pyridinyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 135320782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).