[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl] 4-(3-cyano-2-pyridinyl)-2-propan-2-ylpiperazine-1-carboxylate

C20H20F3N5O3 — CID 175528525

IUPAC[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl] 4-(3-cyano-2-pyridinyl)-2-propan-2-ylpiperazine-1-carboxylate
SMILESCC(C)C1CN(c2ncccc2C#N)CCN1C(=O)Oc1c[nH]c(=O)c(C(F)(F)F)c1
InChIInChI=1S/C20H20F3N5O3/c1-12(2)16-11-27(17-13(9-24)4-3-5-25-17)6-7-28(16)19(30)31-14-8-15(20(21,22)23)18(29)26-10-14/h3-5,8,10,12,16H,6-7,11H2,1-2H3,(H,26,29)
InChIKeyKRRTWWYYYQXXSJ-UHFFFAOYSA-N
MW435.41 g/mol
LogP3.01
Rot. Bonds3

About [6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl] 4-(3-cyano-2-pyridinyl)-2-propan-2-ylpiperazine-1-carboxylate

[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl] 4-(3-cyano-2-pyridinyl)-2-propan-2-ylpiperazine-1-carboxylate (PubChem CID 175528525) has the molecular formula C20H20F3N5O3 and a molecular weight of 435.41 g/mol. Its IUPAC name is [6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl] 4-(3-cyano-2-pyridinyl)-2-propan-2-ylpiperazine-1-carboxylate.

Molecular Properties

Compound Name[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl] 4-(3-cyano-2-pyridinyl)-2-propan-2-ylpiperazine-1-carboxylate
PubChem CID175528525
Molecular FormulaC20H20F3N5O3
Molecular Weight435.41 g/mol
Exact Mass435.15
IUPAC Name[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl] 4-(3-cyano-2-pyridinyl)-2-propan-2-ylpiperazine-1-carboxylate
SMILESCC(C)C1CN(c2ncccc2C#N)CCN1C(=O)Oc1c[nH]c(=O)c(C(F)(F)F)c1
InChIInChI=1S/C20H20F3N5O3/c1-12(2)16-11-27(17-13(9-24)4-3-5-25-17)6-7-28(16)19(30)31-14-8-15(20(21,22)23)18(29)26-10-14/h3-5,8,10,12,16H,6-7,11H2,1-2H3,(H,26,29)
InChIKeyKRRTWWYYYQXXSJ-UHFFFAOYSA-N
XLogP3.01
TPSA102.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.41
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl] 4-(3-cyano-2-pyridinyl)-2-propan-2-ylpiperazine-1-carboxylate?
The IUPAC name of [6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl] 4-(3-cyano-2-pyridinyl)-2-propan-2-ylpiperazine-1-carboxylate (CID 175528525) is [6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl] 4-(3-cyano-2-pyridinyl)-2-propan-2-ylpiperazine-1-carboxylate.
What is the SMILES notation for [6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl] 4-(3-cyano-2-pyridinyl)-2-propan-2-ylpiperazine-1-carboxylate?
The canonical SMILES for [6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl] 4-(3-cyano-2-pyridinyl)-2-propan-2-ylpiperazine-1-carboxylate is CC(C)C1CN(c2ncccc2C#N)CCN1C(=O)Oc1c[nH]c(=O)c(C(F)(F)F)c1.
What is the InChIKey of [6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl] 4-(3-cyano-2-pyridinyl)-2-propan-2-ylpiperazine-1-carboxylate?
The InChIKey is KRRTWWYYYQXXSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N5O3/c1-12(2)16-11-27(17-13(9-24)4-3-5-25-17)6-7-28(16)19(30)31-14-8-15(20(21,22)23)18(29)26-10-14/h3-5,8,10,12,16H,6-7,11H2,1-2H3,(H,26,29).
What are the key properties of [6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl] 4-(3-cyano-2-pyridinyl)-2-propan-2-ylpiperazine-1-carboxylate?
[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl] 4-(3-cyano-2-pyridinyl)-2-propan-2-ylpiperazine-1-carboxylate has a molecular weight of 435.41 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl] 4-(3-cyano-2-pyridinyl)-2-propan-2-ylpiperazine-1-carboxylate is sourced from PubChem (CID 175528525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).