N-[3,5-bis(trifluoromethyl)cyclohexyl]-3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide

C14H14F6N6O2 — CID 166960834

IUPACN-[3,5-bis(trifluoromethyl)cyclohexyl]-3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide
SMILESCn1nnc2c(C(=O)NC3CC(C(F)(F)F)CC(C(F)(F)F)C3)ncn2c1=O
InChIInChI=1S/C14H14F6N6O2/c1-25-12(28)26-5-21-9(10(26)23-24-25)11(27)22-8-3-6(13(15,16)17)2-7(4-8)14(18,19)20/h5-8H,2-4H2,1H3,(H,22,27)
InChIKeyYXOXXRSIJHHGJI-UHFFFAOYSA-N
MW412.29 g/mol
LogP1.46
Rot. Bonds2

About N-[3,5-bis(trifluoromethyl)cyclohexyl]-3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide

N-[3,5-bis(trifluoromethyl)cyclohexyl]-3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide (PubChem CID 166960834) has the molecular formula C14H14F6N6O2 and a molecular weight of 412.29 g/mol. Its IUPAC name is N-[3,5-bis(trifluoromethyl)cyclohexyl]-3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide.

Molecular Properties

Compound NameN-[3,5-bis(trifluoromethyl)cyclohexyl]-3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide
PubChem CID166960834
Molecular FormulaC14H14F6N6O2
Molecular Weight412.29 g/mol
Exact Mass412.11
IUPAC NameN-[3,5-bis(trifluoromethyl)cyclohexyl]-3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide
SMILESCn1nnc2c(C(=O)NC3CC(C(F)(F)F)CC(C(F)(F)F)C3)ncn2c1=O
InChIInChI=1S/C14H14F6N6O2/c1-25-12(28)26-5-21-9(10(26)23-24-25)11(27)22-8-3-6(13(15,16)17)2-7(4-8)14(18,19)20/h5-8H,2-4H2,1H3,(H,22,27)
InChIKeyYXOXXRSIJHHGJI-UHFFFAOYSA-N
XLogP1.46
TPSA94.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.29
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3,5-bis(trifluoromethyl)cyclohexyl]-3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide?
The IUPAC name of N-[3,5-bis(trifluoromethyl)cyclohexyl]-3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide (CID 166960834) is N-[3,5-bis(trifluoromethyl)cyclohexyl]-3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide.
What is the SMILES notation for N-[3,5-bis(trifluoromethyl)cyclohexyl]-3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide?
The canonical SMILES for N-[3,5-bis(trifluoromethyl)cyclohexyl]-3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide is Cn1nnc2c(C(=O)NC3CC(C(F)(F)F)CC(C(F)(F)F)C3)ncn2c1=O.
What is the InChIKey of N-[3,5-bis(trifluoromethyl)cyclohexyl]-3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide?
The InChIKey is YXOXXRSIJHHGJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F6N6O2/c1-25-12(28)26-5-21-9(10(26)23-24-25)11(27)22-8-3-6(13(15,16)17)2-7(4-8)14(18,19)20/h5-8H,2-4H2,1H3,(H,22,27).
What are the key properties of N-[3,5-bis(trifluoromethyl)cyclohexyl]-3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide?
N-[3,5-bis(trifluoromethyl)cyclohexyl]-3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide has a molecular weight of 412.29 g/mol, XLogP of 1.46, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-bis(trifluoromethyl)cyclohexyl]-3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide is sourced from PubChem (CID 166960834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).