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

C22H21F3N4O2 — CID 134796731

IUPACN-[2-(4-methoxyphenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide
SMILESCOc1ccc(CCNC(=O)C2CCc3nnc(-c4cccc(C(F)(F)F)c4)n32)cc1
InChIInChI=1S/C22H21F3N4O2/c1-31-17-7-5-14(6-8-17)11-12-26-21(30)18-9-10-19-27-28-20(29(18)19)15-3-2-4-16(13-15)22(23,24)25/h2-8,13,18H,9-12H2,1H3,(H,26,30)
InChIKeyVNWLGVCRDPBYSU-UHFFFAOYSA-N
MW430.43 g/mol
LogP3.82
Rot. Bonds6

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

N-[2-(4-methoxyphenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide (PubChem CID 134796731) has the molecular formula C22H21F3N4O2 and a molecular weight of 430.43 g/mol. Its IUPAC name is N-[2-(4-methoxyphenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(4-methoxyphenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide
PubChem CID134796731
Molecular FormulaC22H21F3N4O2
Molecular Weight430.43 g/mol
Exact Mass430.16
IUPAC NameN-[2-(4-methoxyphenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide
SMILESCOc1ccc(CCNC(=O)C2CCc3nnc(-c4cccc(C(F)(F)F)c4)n32)cc1
InChIInChI=1S/C22H21F3N4O2/c1-31-17-7-5-14(6-8-17)11-12-26-21(30)18-9-10-19-27-28-20(29(18)19)15-3-2-4-16(13-15)22(23,24)25/h2-8,13,18H,9-12H2,1H3,(H,26,30)
InChIKeyVNWLGVCRDPBYSU-UHFFFAOYSA-N
XLogP3.82
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.43
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methoxyphenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide?
The IUPAC name of N-[2-(4-methoxyphenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide (CID 134796731) is N-[2-(4-methoxyphenyl)ethyl]-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-[2-(4-methoxyphenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide?
The canonical SMILES for N-[2-(4-methoxyphenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide is COc1ccc(CCNC(=O)C2CCc3nnc(-c4cccc(C(F)(F)F)c4)n32)cc1.
What is the InChIKey of N-[2-(4-methoxyphenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide?
The InChIKey is VNWLGVCRDPBYSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O2/c1-31-17-7-5-14(6-8-17)11-12-26-21(30)18-9-10-19-27-28-20(29(18)19)15-3-2-4-16(13-15)22(23,24)25/h2-8,13,18H,9-12H2,1H3,(H,26,30).
What are the key properties of N-[2-(4-methoxyphenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide?
N-[2-(4-methoxyphenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide has a molecular weight of 430.43 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methoxyphenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide is sourced from PubChem (CID 134796731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).