3-(3-bromo-1,2,4-triazol-1-yl)-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]adamantane-1-carboxamide

C19H22BrF3N6O2 — CID 19340685

IUPAC3-(3-bromo-1,2,4-triazol-1-yl)-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]adamantane-1-carboxamide
SMILESO=C(Nc1cnn(COCC(F)(F)F)c1)C12CC3CC(C1)CC(n1cnc(Br)n1)(C3)C2
InChIInChI=1S/C19H22BrF3N6O2/c20-16-24-10-29(27-16)18-4-12-1-13(5-18)3-17(2-12,8-18)15(30)26-14-6-25-28(7-14)11-31-9-19(21,22)23/h6-7,10,12-13H,1-5,8-9,11H2,(H,26,30)
InChIKeySEVIXRBLXNVACB-UHFFFAOYSA-N
MW503.32 g/mol
LogP3.71
Rot. Bonds6

About 3-(3-bromo-1,2,4-triazol-1-yl)-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]adamantane-1-carboxamide

3-(3-bromo-1,2,4-triazol-1-yl)-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]adamantane-1-carboxamide (PubChem CID 19340685) has the molecular formula C19H22BrF3N6O2 and a molecular weight of 503.32 g/mol. Its IUPAC name is 3-(3-bromo-1,2,4-triazol-1-yl)-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]adamantane-1-carboxamide.

Molecular Properties

Compound Name3-(3-bromo-1,2,4-triazol-1-yl)-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]adamantane-1-carboxamide
PubChem CID19340685
Molecular FormulaC19H22BrF3N6O2
Molecular Weight503.32 g/mol
Exact Mass502.09
IUPAC Name3-(3-bromo-1,2,4-triazol-1-yl)-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]adamantane-1-carboxamide
SMILESO=C(Nc1cnn(COCC(F)(F)F)c1)C12CC3CC(C1)CC(n1cnc(Br)n1)(C3)C2
InChIInChI=1S/C19H22BrF3N6O2/c20-16-24-10-29(27-16)18-4-12-1-13(5-18)3-17(2-12,8-18)15(30)26-14-6-25-28(7-14)11-31-9-19(21,22)23/h6-7,10,12-13H,1-5,8-9,11H2,(H,26,30)
InChIKeySEVIXRBLXNVACB-UHFFFAOYSA-N
XLogP3.71
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.32
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-1,2,4-triazol-1-yl)-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]adamantane-1-carboxamide?
The IUPAC name of 3-(3-bromo-1,2,4-triazol-1-yl)-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]adamantane-1-carboxamide (CID 19340685) is 3-(3-bromo-1,2,4-triazol-1-yl)-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]adamantane-1-carboxamide.
What is the SMILES notation for 3-(3-bromo-1,2,4-triazol-1-yl)-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]adamantane-1-carboxamide?
The canonical SMILES for 3-(3-bromo-1,2,4-triazol-1-yl)-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]adamantane-1-carboxamide is O=C(Nc1cnn(COCC(F)(F)F)c1)C12CC3CC(C1)CC(n1cnc(Br)n1)(C3)C2.
What is the InChIKey of 3-(3-bromo-1,2,4-triazol-1-yl)-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]adamantane-1-carboxamide?
The InChIKey is SEVIXRBLXNVACB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrF3N6O2/c20-16-24-10-29(27-16)18-4-12-1-13(5-18)3-17(2-12,8-18)15(30)26-14-6-25-28(7-14)11-31-9-19(21,22)23/h6-7,10,12-13H,1-5,8-9,11H2,(H,26,30).
What are the key properties of 3-(3-bromo-1,2,4-triazol-1-yl)-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]adamantane-1-carboxamide?
3-(3-bromo-1,2,4-triazol-1-yl)-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]adamantane-1-carboxamide has a molecular weight of 503.32 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-1,2,4-triazol-1-yl)-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]adamantane-1-carboxamide is sourced from PubChem (CID 19340685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).