N-[1-[2-(6-cyanopyrimidin-4-yl)-1,2,4-triazol-3-yl]ethyl]-3-cyclopropyl-5-methyl-5-(trifluoromethoxy)cyclohexa-1,3-diene-1-carboxamide

C21H20F3N7O2 — CID 166838840

IUPACN-[1-[2-(6-cyanopyrimidin-4-yl)-1,2,4-triazol-3-yl]ethyl]-3-cyclopropyl-5-methyl-5-(trifluoromethoxy)cyclohexa-1,3-diene-1-carboxamide
SMILESCC(NC(=O)C1=CC(C2CC2)=CC(C)(OC(F)(F)F)C1)c1ncnn1-c1cc(C#N)ncn1
InChIInChI=1S/C21H20F3N7O2/c1-12(18-28-11-29-31(18)17-6-16(9-25)26-10-27-17)30-19(32)15-5-14(13-3-4-13)7-20(2,8-15)33-21(22,23)24/h5-7,10-13H,3-4,8H2,1-2H3,(H,30,32)
InChIKeyDSOBPDOEXLYIJI-UHFFFAOYSA-N
MW459.43 g/mol
LogP3.07
Rot. Bonds6

About N-[1-[2-(6-cyanopyrimidin-4-yl)-1,2,4-triazol-3-yl]ethyl]-3-cyclopropyl-5-methyl-5-(trifluoromethoxy)cyclohexa-1,3-diene-1-carboxamide

N-[1-[2-(6-cyanopyrimidin-4-yl)-1,2,4-triazol-3-yl]ethyl]-3-cyclopropyl-5-methyl-5-(trifluoromethoxy)cyclohexa-1,3-diene-1-carboxamide (PubChem CID 166838840) has the molecular formula C21H20F3N7O2 and a molecular weight of 459.43 g/mol. Its IUPAC name is N-[1-[2-(6-cyanopyrimidin-4-yl)-1,2,4-triazol-3-yl]ethyl]-3-cyclopropyl-5-methyl-5-(trifluoromethoxy)cyclohexa-1,3-diene-1-carboxamide.

Molecular Properties

Compound NameN-[1-[2-(6-cyanopyrimidin-4-yl)-1,2,4-triazol-3-yl]ethyl]-3-cyclopropyl-5-methyl-5-(trifluoromethoxy)cyclohexa-1,3-diene-1-carboxamide
PubChem CID166838840
Molecular FormulaC21H20F3N7O2
Molecular Weight459.43 g/mol
Exact Mass459.16
IUPAC NameN-[1-[2-(6-cyanopyrimidin-4-yl)-1,2,4-triazol-3-yl]ethyl]-3-cyclopropyl-5-methyl-5-(trifluoromethoxy)cyclohexa-1,3-diene-1-carboxamide
SMILESCC(NC(=O)C1=CC(C2CC2)=CC(C)(OC(F)(F)F)C1)c1ncnn1-c1cc(C#N)ncn1
InChIInChI=1S/C21H20F3N7O2/c1-12(18-28-11-29-31(18)17-6-16(9-25)26-10-27-17)30-19(32)15-5-14(13-3-4-13)7-20(2,8-15)33-21(22,23)24/h5-7,10-13H,3-4,8H2,1-2H3,(H,30,32)
InChIKeyDSOBPDOEXLYIJI-UHFFFAOYSA-N
XLogP3.07
TPSA118.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.43
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(6-cyanopyrimidin-4-yl)-1,2,4-triazol-3-yl]ethyl]-3-cyclopropyl-5-methyl-5-(trifluoromethoxy)cyclohexa-1,3-diene-1-carboxamide?
The IUPAC name of N-[1-[2-(6-cyanopyrimidin-4-yl)-1,2,4-triazol-3-yl]ethyl]-3-cyclopropyl-5-methyl-5-(trifluoromethoxy)cyclohexa-1,3-diene-1-carboxamide (CID 166838840) is N-[1-[2-(6-cyanopyrimidin-4-yl)-1,2,4-triazol-3-yl]ethyl]-3-cyclopropyl-5-methyl-5-(trifluoromethoxy)cyclohexa-1,3-diene-1-carboxamide.
What is the SMILES notation for N-[1-[2-(6-cyanopyrimidin-4-yl)-1,2,4-triazol-3-yl]ethyl]-3-cyclopropyl-5-methyl-5-(trifluoromethoxy)cyclohexa-1,3-diene-1-carboxamide?
The canonical SMILES for N-[1-[2-(6-cyanopyrimidin-4-yl)-1,2,4-triazol-3-yl]ethyl]-3-cyclopropyl-5-methyl-5-(trifluoromethoxy)cyclohexa-1,3-diene-1-carboxamide is CC(NC(=O)C1=CC(C2CC2)=CC(C)(OC(F)(F)F)C1)c1ncnn1-c1cc(C#N)ncn1.
What is the InChIKey of N-[1-[2-(6-cyanopyrimidin-4-yl)-1,2,4-triazol-3-yl]ethyl]-3-cyclopropyl-5-methyl-5-(trifluoromethoxy)cyclohexa-1,3-diene-1-carboxamide?
The InChIKey is DSOBPDOEXLYIJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N7O2/c1-12(18-28-11-29-31(18)17-6-16(9-25)26-10-27-17)30-19(32)15-5-14(13-3-4-13)7-20(2,8-15)33-21(22,23)24/h5-7,10-13H,3-4,8H2,1-2H3,(H,30,32).
What are the key properties of N-[1-[2-(6-cyanopyrimidin-4-yl)-1,2,4-triazol-3-yl]ethyl]-3-cyclopropyl-5-methyl-5-(trifluoromethoxy)cyclohexa-1,3-diene-1-carboxamide?
N-[1-[2-(6-cyanopyrimidin-4-yl)-1,2,4-triazol-3-yl]ethyl]-3-cyclopropyl-5-methyl-5-(trifluoromethoxy)cyclohexa-1,3-diene-1-carboxamide has a molecular weight of 459.43 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(6-cyanopyrimidin-4-yl)-1,2,4-triazol-3-yl]ethyl]-3-cyclopropyl-5-methyl-5-(trifluoromethoxy)cyclohexa-1,3-diene-1-carboxamide is sourced from PubChem (CID 166838840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).