N-[5-(4-methoxy-6-methylcyclohexa-2,4-dien-1-yl)-1H-1,2,4-triazol-3-yl]-2-methyl-2-(4,4,4-trifluorobutylsulfonyl)propanamide

C18H25F3N4O4S — CID 71231730

IUPACN-[5-(4-methoxy-6-methylcyclohexa-2,4-dien-1-yl)-1H-1,2,4-triazol-3-yl]-2-methyl-2-(4,4,4-trifluorobutylsulfonyl)propanamide
SMILESCOC1=CC(C)C(c2nc(NC(=O)C(C)(C)S(=O)(=O)CCCC(F)(F)F)n[nH]2)C=C1
InChIInChI=1S/C18H25F3N4O4S/c1-11-10-12(29-4)6-7-13(11)14-22-16(25-24-14)23-15(26)17(2,3)30(27,28)9-5-8-18(19,20)21/h6-7,10-11,13H,5,8-9H2,1-4H3,(H2,22,23,24,25,26)
InChIKeyLCNDMJFEMPWLBM-UHFFFAOYSA-N
MW450.48 g/mol
LogP3.10
Rot. Bonds8

About N-[5-(4-methoxy-6-methylcyclohexa-2,4-dien-1-yl)-1H-1,2,4-triazol-3-yl]-2-methyl-2-(4,4,4-trifluorobutylsulfonyl)propanamide

N-[5-(4-methoxy-6-methylcyclohexa-2,4-dien-1-yl)-1H-1,2,4-triazol-3-yl]-2-methyl-2-(4,4,4-trifluorobutylsulfonyl)propanamide (PubChem CID 71231730) has the molecular formula C18H25F3N4O4S and a molecular weight of 450.48 g/mol. Its IUPAC name is N-[5-(4-methoxy-6-methylcyclohexa-2,4-dien-1-yl)-1H-1,2,4-triazol-3-yl]-2-methyl-2-(4,4,4-trifluorobutylsulfonyl)propanamide.

Molecular Properties

Compound NameN-[5-(4-methoxy-6-methylcyclohexa-2,4-dien-1-yl)-1H-1,2,4-triazol-3-yl]-2-methyl-2-(4,4,4-trifluorobutylsulfonyl)propanamide
PubChem CID71231730
Molecular FormulaC18H25F3N4O4S
Molecular Weight450.48 g/mol
Exact Mass450.15
IUPAC NameN-[5-(4-methoxy-6-methylcyclohexa-2,4-dien-1-yl)-1H-1,2,4-triazol-3-yl]-2-methyl-2-(4,4,4-trifluorobutylsulfonyl)propanamide
SMILESCOC1=CC(C)C(c2nc(NC(=O)C(C)(C)S(=O)(=O)CCCC(F)(F)F)n[nH]2)C=C1
InChIInChI=1S/C18H25F3N4O4S/c1-11-10-12(29-4)6-7-13(11)14-22-16(25-24-14)23-15(26)17(2,3)30(27,28)9-5-8-18(19,20)21/h6-7,10-11,13H,5,8-9H2,1-4H3,(H2,22,23,24,25,26)
InChIKeyLCNDMJFEMPWLBM-UHFFFAOYSA-N
XLogP3.10
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.48
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[5-(4-methoxy-6-methylcyclohexa-2,4-dien-1-yl)-1H-1,2,4-triazol-3-yl]-2-methyl-2-(4,4,4-trifluorobutylsulfonyl)propanamide 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-[5-(4-methoxy-6-methylcyclohexa-2,4-dien-1-yl)-1H-1,2,4-triazol-3-yl]-2-methyl-2-(4,4,4-trifluorobutylsulfonyl)propanamide?
The IUPAC name of N-[5-(4-methoxy-6-methylcyclohexa-2,4-dien-1-yl)-1H-1,2,4-triazol-3-yl]-2-methyl-2-(4,4,4-trifluorobutylsulfonyl)propanamide (CID 71231730) is N-[5-(4-methoxy-6-methylcyclohexa-2,4-dien-1-yl)-1H-1,2,4-triazol-3-yl]-2-methyl-2-(4,4,4-trifluorobutylsulfonyl)propanamide.
What is the SMILES notation for N-[5-(4-methoxy-6-methylcyclohexa-2,4-dien-1-yl)-1H-1,2,4-triazol-3-yl]-2-methyl-2-(4,4,4-trifluorobutylsulfonyl)propanamide?
The canonical SMILES for N-[5-(4-methoxy-6-methylcyclohexa-2,4-dien-1-yl)-1H-1,2,4-triazol-3-yl]-2-methyl-2-(4,4,4-trifluorobutylsulfonyl)propanamide is COC1=CC(C)C(c2nc(NC(=O)C(C)(C)S(=O)(=O)CCCC(F)(F)F)n[nH]2)C=C1.
What is the InChIKey of N-[5-(4-methoxy-6-methylcyclohexa-2,4-dien-1-yl)-1H-1,2,4-triazol-3-yl]-2-methyl-2-(4,4,4-trifluorobutylsulfonyl)propanamide?
The InChIKey is LCNDMJFEMPWLBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F3N4O4S/c1-11-10-12(29-4)6-7-13(11)14-22-16(25-24-14)23-15(26)17(2,3)30(27,28)9-5-8-18(19,20)21/h6-7,10-11,13H,5,8-9H2,1-4H3,(H2,22,23,24,25,26).
What are the key properties of N-[5-(4-methoxy-6-methylcyclohexa-2,4-dien-1-yl)-1H-1,2,4-triazol-3-yl]-2-methyl-2-(4,4,4-trifluorobutylsulfonyl)propanamide?
N-[5-(4-methoxy-6-methylcyclohexa-2,4-dien-1-yl)-1H-1,2,4-triazol-3-yl]-2-methyl-2-(4,4,4-trifluorobutylsulfonyl)propanamide has a molecular weight of 450.48 g/mol, XLogP of 3.10, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-methoxy-6-methylcyclohexa-2,4-dien-1-yl)-1H-1,2,4-triazol-3-yl]-2-methyl-2-(4,4,4-trifluorobutylsulfonyl)propanamide is sourced from PubChem (CID 71231730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).