N-[(3-methoxyphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide

C21H19F3N4O2 — CID 134798941

IUPACN-[(3-methoxyphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide
SMILESCOc1cccc(CNC(=O)C2CCc3nnc(-c4cccc(C(F)(F)F)c4)n32)c1
InChIInChI=1S/C21H19F3N4O2/c1-30-16-7-2-4-13(10-16)12-25-20(29)17-8-9-18-26-27-19(28(17)18)14-5-3-6-15(11-14)21(22,23)24/h2-7,10-11,17H,8-9,12H2,1H3,(H,25,29)
InChIKeyVIFIBSRRNVURGN-UHFFFAOYSA-N
MW416.40 g/mol
LogP3.78
Rot. Bonds5

About N-[(3-methoxyphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide

N-[(3-methoxyphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide (PubChem CID 134798941) has the molecular formula C21H19F3N4O2 and a molecular weight of 416.40 g/mol. Its IUPAC name is N-[(3-methoxyphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3-methoxyphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide
PubChem CID134798941
Molecular FormulaC21H19F3N4O2
Molecular Weight416.40 g/mol
Exact Mass416.15
IUPAC NameN-[(3-methoxyphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide
SMILESCOc1cccc(CNC(=O)C2CCc3nnc(-c4cccc(C(F)(F)F)c4)n32)c1
InChIInChI=1S/C21H19F3N4O2/c1-30-16-7-2-4-13(10-16)12-25-20(29)17-8-9-18-26-27-19(28(17)18)14-5-3-6-15(11-14)21(22,23)24/h2-7,10-11,17H,8-9,12H2,1H3,(H,25,29)
InChIKeyVIFIBSRRNVURGN-UHFFFAOYSA-N
XLogP3.78
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.40
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3-methoxyphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide?
The IUPAC name of N-[(3-methoxyphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide (CID 134798941) is N-[(3-methoxyphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide.
What is the SMILES notation for N-[(3-methoxyphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide?
The canonical SMILES for N-[(3-methoxyphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide is COc1cccc(CNC(=O)C2CCc3nnc(-c4cccc(C(F)(F)F)c4)n32)c1.
What is the InChIKey of N-[(3-methoxyphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide?
The InChIKey is VIFIBSRRNVURGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O2/c1-30-16-7-2-4-13(10-16)12-25-20(29)17-8-9-18-26-27-19(28(17)18)14-5-3-6-15(11-14)21(22,23)24/h2-7,10-11,17H,8-9,12H2,1H3,(H,25,29).
What are the key properties of N-[(3-methoxyphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide?
N-[(3-methoxyphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide has a molecular weight of 416.40 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methoxyphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide is sourced from PubChem (CID 134798941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).