N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2-(difluoromethyl)-4-methylfuran-3-carboxamide

C20H12ClF4NO4 — CID 90393695

IUPACN-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2-(difluoromethyl)-4-methylfuran-3-carboxamide
SMILESCc1coc(C(F)F)c1C(=O)Nc1ccc(-c2cc3c(cc2Cl)OC(F)(F)O3)cc1
InChIInChI=1S/C20H12ClF4NO4/c1-9-8-28-17(18(22)23)16(9)19(27)26-11-4-2-10(3-5-11)12-6-14-15(7-13(12)21)30-20(24,25)29-14/h2-8,18H,1H3,(H,26,27)
InChIKeyCPNGWVKOCDLPKV-UHFFFAOYSA-N
MW441.76 g/mol
LogP6.42
Rot. Bonds4

About N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2-(difluoromethyl)-4-methylfuran-3-carboxamide

N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2-(difluoromethyl)-4-methylfuran-3-carboxamide (PubChem CID 90393695) has the molecular formula C20H12ClF4NO4 and a molecular weight of 441.76 g/mol. Its IUPAC name is N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2-(difluoromethyl)-4-methylfuran-3-carboxamide.

Molecular Properties

Compound NameN-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2-(difluoromethyl)-4-methylfuran-3-carboxamide
PubChem CID90393695
Molecular FormulaC20H12ClF4NO4
Molecular Weight441.76 g/mol
Exact Mass441.04
IUPAC NameN-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2-(difluoromethyl)-4-methylfuran-3-carboxamide
SMILESCc1coc(C(F)F)c1C(=O)Nc1ccc(-c2cc3c(cc2Cl)OC(F)(F)O3)cc1
InChIInChI=1S/C20H12ClF4NO4/c1-9-8-28-17(18(22)23)16(9)19(27)26-11-4-2-10(3-5-11)12-6-14-15(7-13(12)21)30-20(24,25)29-14/h2-8,18H,1H3,(H,26,27)
InChIKeyCPNGWVKOCDLPKV-UHFFFAOYSA-N
XLogP6.42
TPSA60.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.76
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2-(difluoromethyl)-4-methylfuran-3-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-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2-(difluoromethyl)-4-methylfuran-3-carboxamide?
The IUPAC name of N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2-(difluoromethyl)-4-methylfuran-3-carboxamide (CID 90393695) is N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2-(difluoromethyl)-4-methylfuran-3-carboxamide.
What is the SMILES notation for N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2-(difluoromethyl)-4-methylfuran-3-carboxamide?
The canonical SMILES for N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2-(difluoromethyl)-4-methylfuran-3-carboxamide is Cc1coc(C(F)F)c1C(=O)Nc1ccc(-c2cc3c(cc2Cl)OC(F)(F)O3)cc1.
What is the InChIKey of N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2-(difluoromethyl)-4-methylfuran-3-carboxamide?
The InChIKey is CPNGWVKOCDLPKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClF4NO4/c1-9-8-28-17(18(22)23)16(9)19(27)26-11-4-2-10(3-5-11)12-6-14-15(7-13(12)21)30-20(24,25)29-14/h2-8,18H,1H3,(H,26,27).
What are the key properties of N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2-(difluoromethyl)-4-methylfuran-3-carboxamide?
N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2-(difluoromethyl)-4-methylfuran-3-carboxamide has a molecular weight of 441.76 g/mol, XLogP of 6.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2-(difluoromethyl)-4-methylfuran-3-carboxamide is sourced from PubChem (CID 90393695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).