N-[4-[(4-fluorobenzoyl)amino]-2-(trifluoromethyl)phenyl]-1,3-benzodioxole-4-carboxamide

C22H14F4N2O4 — CID 55820000

IUPACN-[4-[(4-fluorobenzoyl)amino]-2-(trifluoromethyl)phenyl]-1,3-benzodioxole-4-carboxamide
SMILESO=C(Nc1ccc(NC(=O)c2cccc3c2OCO3)c(C(F)(F)F)c1)c1ccc(F)cc1
InChIInChI=1S/C22H14F4N2O4/c23-13-6-4-12(5-7-13)20(29)27-14-8-9-17(16(10-14)22(24,25)26)28-21(30)15-2-1-3-18-19(15)32-11-31-18/h1-10H,11H2,(H,27,29)(H,28,30)
InChIKeyQRGFNYSVVMTZSO-UHFFFAOYSA-N
MW446.36 g/mol
LogP5.08
Rot. Bonds4

About N-[4-[(4-fluorobenzoyl)amino]-2-(trifluoromethyl)phenyl]-1,3-benzodioxole-4-carboxamide

N-[4-[(4-fluorobenzoyl)amino]-2-(trifluoromethyl)phenyl]-1,3-benzodioxole-4-carboxamide (PubChem CID 55820000) has the molecular formula C22H14F4N2O4 and a molecular weight of 446.36 g/mol. Its IUPAC name is N-[4-[(4-fluorobenzoyl)amino]-2-(trifluoromethyl)phenyl]-1,3-benzodioxole-4-carboxamide.

Molecular Properties

Compound NameN-[4-[(4-fluorobenzoyl)amino]-2-(trifluoromethyl)phenyl]-1,3-benzodioxole-4-carboxamide
PubChem CID55820000
Molecular FormulaC22H14F4N2O4
Molecular Weight446.36 g/mol
Exact Mass446.09
IUPAC NameN-[4-[(4-fluorobenzoyl)amino]-2-(trifluoromethyl)phenyl]-1,3-benzodioxole-4-carboxamide
SMILESO=C(Nc1ccc(NC(=O)c2cccc3c2OCO3)c(C(F)(F)F)c1)c1ccc(F)cc1
InChIInChI=1S/C22H14F4N2O4/c23-13-6-4-12(5-7-13)20(29)27-14-8-9-17(16(10-14)22(24,25)26)28-21(30)15-2-1-3-18-19(15)32-11-31-18/h1-10H,11H2,(H,27,29)(H,28,30)
InChIKeyQRGFNYSVVMTZSO-UHFFFAOYSA-N
XLogP5.08
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.36
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[(4-fluorobenzoyl)amino]-2-(trifluoromethyl)phenyl]-2-nitrobenzamide
CID 52598903
5-chloro-N-[4-[(4-fluorobenzoyl)amino]-2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 55699393
N-[4-[(4-fluorobenzoyl)amino]-2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 112831204
N-[4-[(4-fluorobenzoyl)amino]-3-(trifluoromethyl)phenyl]furan-3-carboxamide
CID 55782346
3-cyano-N-[4-[(4-fluorobenzoyl)amino]-2-(trifluoromethyl)phenyl]benzamide
CID 55699331
N-(3-chloro-4-fluorophenyl)-1,3-benzodioxole-4-carboxamide
CID 110699491
N-[6-(1,3-benzodioxole-4-carbonylamino)anthracen-2-yl]-1,3-benzodioxole-4-carboxamide
CID 101095834
2-fluoro-N-[4-[(4-fluorobenzoyl)amino]-2-(trifluoromethyl)phenyl]-4-methoxybenzamide
CID 55764324
N-(4-bromophenyl)-1,3-benzodioxole-4-carboxamide
CID 110699494
N-[4-[[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-3-(trifluoromethyl)phenyl]-2-fluorobenzamide
CID 55765550
N-[4-[[2-(2,3-dihydro-1H-inden-5-yl)acetyl]amino]-3-(trifluoromethyl)phenyl]-4-fluorobenzamide
CID 55764258
2-fluoro-N-[4-[(4-pyrazol-1-ylbenzoyl)amino]-3-(trifluoromethyl)phenyl]benzamide
CID 55765236

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-fluorobenzoyl)amino]-2-(trifluoromethyl)phenyl]-1,3-benzodioxole-4-carboxamide?
The IUPAC name of N-[4-[(4-fluorobenzoyl)amino]-2-(trifluoromethyl)phenyl]-1,3-benzodioxole-4-carboxamide (CID 55820000) is N-[4-[(4-fluorobenzoyl)amino]-2-(trifluoromethyl)phenyl]-1,3-benzodioxole-4-carboxamide.
What is the SMILES notation for N-[4-[(4-fluorobenzoyl)amino]-2-(trifluoromethyl)phenyl]-1,3-benzodioxole-4-carboxamide?
The canonical SMILES for N-[4-[(4-fluorobenzoyl)amino]-2-(trifluoromethyl)phenyl]-1,3-benzodioxole-4-carboxamide is O=C(Nc1ccc(NC(=O)c2cccc3c2OCO3)c(C(F)(F)F)c1)c1ccc(F)cc1.
What is the InChIKey of N-[4-[(4-fluorobenzoyl)amino]-2-(trifluoromethyl)phenyl]-1,3-benzodioxole-4-carboxamide?
The InChIKey is QRGFNYSVVMTZSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F4N2O4/c23-13-6-4-12(5-7-13)20(29)27-14-8-9-17(16(10-14)22(24,25)26)28-21(30)15-2-1-3-18-19(15)32-11-31-18/h1-10H,11H2,(H,27,29)(H,28,30).
What are the key properties of N-[4-[(4-fluorobenzoyl)amino]-2-(trifluoromethyl)phenyl]-1,3-benzodioxole-4-carboxamide?
N-[4-[(4-fluorobenzoyl)amino]-2-(trifluoromethyl)phenyl]-1,3-benzodioxole-4-carboxamide has a molecular weight of 446.36 g/mol, XLogP of 5.08, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-fluorobenzoyl)amino]-2-(trifluoromethyl)phenyl]-1,3-benzodioxole-4-carboxamide is sourced from PubChem (CID 55820000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).