N-[2-[3-(1,3-benzodioxol-5-yl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methyl-4-(trifluoromethyl)benzamide

C27H21F4N3O4 — CID 51067726

IUPACN-[2-[3-(1,3-benzodioxol-5-yl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methyl-4-(trifluoromethyl)benzamide
SMILESCN(CC(=O)N1N=C(c2ccc(F)cc2)CC1c1ccc2c(c1)OCO2)C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C27H21F4N3O4/c1-33(26(36)17-2-7-19(8-3-17)27(29,30)31)14-25(35)34-22(18-6-11-23-24(12-18)38-15-37-23)13-21(32-34)16-4-9-20(28)10-5-16/h2-12,22H,13-15H2,1H3
InChIKeyODYUIBCZKYWZFG-UHFFFAOYSA-N
MW527.47 g/mol
LogP5.02
Rot. Bonds5

About N-[2-[3-(1,3-benzodioxol-5-yl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methyl-4-(trifluoromethyl)benzamide

N-[2-[3-(1,3-benzodioxol-5-yl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methyl-4-(trifluoromethyl)benzamide (PubChem CID 51067726) has the molecular formula C27H21F4N3O4 and a molecular weight of 527.47 g/mol. Its IUPAC name is N-[2-[3-(1,3-benzodioxol-5-yl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methyl-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[3-(1,3-benzodioxol-5-yl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methyl-4-(trifluoromethyl)benzamide
PubChem CID51067726
Molecular FormulaC27H21F4N3O4
Molecular Weight527.47 g/mol
Exact Mass527.15
IUPAC NameN-[2-[3-(1,3-benzodioxol-5-yl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methyl-4-(trifluoromethyl)benzamide
SMILESCN(CC(=O)N1N=C(c2ccc(F)cc2)CC1c1ccc2c(c1)OCO2)C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C27H21F4N3O4/c1-33(26(36)17-2-7-19(8-3-17)27(29,30)31)14-25(35)34-22(18-6-11-23-24(12-18)38-15-37-23)13-21(32-34)16-4-9-20(28)10-5-16/h2-12,22H,13-15H2,1H3
InChIKeyODYUIBCZKYWZFG-UHFFFAOYSA-N
XLogP5.02
TPSA71.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.47
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N-[2-[3-(1,3-benzodioxol-5-yl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methyl-4-(trifluoromethyl)benzamide 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-[3-(1,3-benzodioxol-5-yl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methyl-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[3-(1,3-benzodioxol-5-yl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methyl-4-(trifluoromethyl)benzamide (CID 51067726) is N-[2-[3-(1,3-benzodioxol-5-yl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methyl-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[3-(1,3-benzodioxol-5-yl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methyl-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[3-(1,3-benzodioxol-5-yl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methyl-4-(trifluoromethyl)benzamide is CN(CC(=O)N1N=C(c2ccc(F)cc2)CC1c1ccc2c(c1)OCO2)C(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[2-[3-(1,3-benzodioxol-5-yl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methyl-4-(trifluoromethyl)benzamide?
The InChIKey is ODYUIBCZKYWZFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F4N3O4/c1-33(26(36)17-2-7-19(8-3-17)27(29,30)31)14-25(35)34-22(18-6-11-23-24(12-18)38-15-37-23)13-21(32-34)16-4-9-20(28)10-5-16/h2-12,22H,13-15H2,1H3.
What are the key properties of N-[2-[3-(1,3-benzodioxol-5-yl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methyl-4-(trifluoromethyl)benzamide?
N-[2-[3-(1,3-benzodioxol-5-yl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methyl-4-(trifluoromethyl)benzamide has a molecular weight of 527.47 g/mol, XLogP of 5.02, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(1,3-benzodioxol-5-yl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methyl-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 51067726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).