2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethyl 4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate

C19H17F7N4O3 — CID 167442790

IUPAC2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethyl 4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
SMILESO=C(OCCc1c[nH]c(=O)c(C(F)(F)F)c1)N1CCN(c2ncc(C(F)(F)F)cc2F)CC1
InChIInChI=1S/C19H17F7N4O3/c20-14-8-12(18(21,22)23)10-27-15(14)29-2-4-30(5-3-29)17(32)33-6-1-11-7-13(19(24,25)26)16(31)28-9-11/h7-10H,1-6H2,(H,28,31)
InChIKeyCLHSMIBKEHBXLE-UHFFFAOYSA-N
MW482.36 g/mol
LogP3.45
Rot. Bonds4

About 2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethyl 4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate

2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethyl 4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 167442790) has the molecular formula C19H17F7N4O3 and a molecular weight of 482.36 g/mol. Its IUPAC name is 2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethyl 4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethyl 4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
PubChem CID167442790
Molecular FormulaC19H17F7N4O3
Molecular Weight482.36 g/mol
Exact Mass482.12
IUPAC Name2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethyl 4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
SMILESO=C(OCCc1c[nH]c(=O)c(C(F)(F)F)c1)N1CCN(c2ncc(C(F)(F)F)cc2F)CC1
InChIInChI=1S/C19H17F7N4O3/c20-14-8-12(18(21,22)23)10-27-15(14)29-2-4-30(5-3-29)17(32)33-6-1-11-7-13(19(24,25)26)16(31)28-9-11/h7-10H,1-6H2,(H,28,31)
InChIKeyCLHSMIBKEHBXLE-UHFFFAOYSA-N
XLogP3.45
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.36
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethyl 4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of 2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethyl 4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate (CID 167442790) is 2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethyl 4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for 2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethyl 4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for 2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethyl 4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate is O=C(OCCc1c[nH]c(=O)c(C(F)(F)F)c1)N1CCN(c2ncc(C(F)(F)F)cc2F)CC1.
What is the InChIKey of 2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethyl 4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is CLHSMIBKEHBXLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F7N4O3/c20-14-8-12(18(21,22)23)10-27-15(14)29-2-4-30(5-3-29)17(32)33-6-1-11-7-13(19(24,25)26)16(31)28-9-11/h7-10H,1-6H2,(H,28,31).
What are the key properties of 2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethyl 4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate?
2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethyl 4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 482.36 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethyl 4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 167442790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).