5-chloro-N-[4-[(4-fluorobenzoyl)amino]-2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide

C23H15ClF4N2O4 — CID 55699393

IUPAC5-chloro-N-[4-[(4-fluorobenzoyl)amino]-2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
SMILESO=C(Nc1ccc(NC(=O)c2cc(Cl)c3c(c2)OCCO3)c(C(F)(F)F)c1)c1ccc(F)cc1
InChIInChI=1S/C23H15ClF4N2O4/c24-17-9-13(10-19-20(17)34-8-7-33-19)22(32)30-18-6-5-15(11-16(18)23(26,27)28)29-21(31)12-1-3-14(25)4-2-12/h1-6,9-11H,7-8H2,(H,29,31)(H,30,32)
InChIKeyWRSRZASEVQWEPV-UHFFFAOYSA-N
MW494.83 g/mol
LogP5.77
Rot. Bonds4

About 5-chloro-N-[4-[(4-fluorobenzoyl)amino]-2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide

5-chloro-N-[4-[(4-fluorobenzoyl)amino]-2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide (PubChem CID 55699393) has the molecular formula C23H15ClF4N2O4 and a molecular weight of 494.83 g/mol. Its IUPAC name is 5-chloro-N-[4-[(4-fluorobenzoyl)amino]-2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[4-[(4-fluorobenzoyl)amino]-2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
PubChem CID55699393
Molecular FormulaC23H15ClF4N2O4
Molecular Weight494.83 g/mol
Exact Mass494.07
IUPAC Name5-chloro-N-[4-[(4-fluorobenzoyl)amino]-2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
SMILESO=C(Nc1ccc(NC(=O)c2cc(Cl)c3c(c2)OCCO3)c(C(F)(F)F)c1)c1ccc(F)cc1
InChIInChI=1S/C23H15ClF4N2O4/c24-17-9-13(10-19-20(17)34-8-7-33-19)22(32)30-18-6-5-15(11-16(18)23(26,27)28)29-21(31)12-1-3-14(25)4-2-12/h1-6,9-11H,7-8H2,(H,29,31)(H,30,32)
InChIKeyWRSRZASEVQWEPV-UHFFFAOYSA-N
XLogP5.77
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.83
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 43068414
N-[4-[(4-fluorobenzoyl)amino]-2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 112831204
6-chloro-N-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 7668576
N-[4-[(4-fluorobenzoyl)amino]-2-(trifluoromethyl)phenyl]-1,3-benzodioxole-4-carboxamide
CID 55820000
N-[4-[(4-fluorobenzoyl)amino]-3-(trifluoromethyl)phenyl]furan-3-carboxamide
CID 55782346
6-chloro-N-(3-chloro-4-methylphenyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 7668061
N-[4-iodo-2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 2977921
5-chloro-N-[4-[(4-fluorobenzoyl)amino]-2-(trifluoromethyl)phenyl]-3-methyl-1-benzofuran-2-carboxamide
CID 55699301
6-chloro-N-(4-methylsulfanylphenyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 27365355
4-fluoro-N-(5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)benzamide
CID 3457663
N-(2-chloro-4-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 26364276
6-chloro-N-[4-(diethylcarbamoyl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 9193042

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[4-[(4-fluorobenzoyl)amino]-2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The IUPAC name of 5-chloro-N-[4-[(4-fluorobenzoyl)amino]-2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide (CID 55699393) is 5-chloro-N-[4-[(4-fluorobenzoyl)amino]-2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide.
What is the SMILES notation for 5-chloro-N-[4-[(4-fluorobenzoyl)amino]-2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The canonical SMILES for 5-chloro-N-[4-[(4-fluorobenzoyl)amino]-2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide is O=C(Nc1ccc(NC(=O)c2cc(Cl)c3c(c2)OCCO3)c(C(F)(F)F)c1)c1ccc(F)cc1.
What is the InChIKey of 5-chloro-N-[4-[(4-fluorobenzoyl)amino]-2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The InChIKey is WRSRZASEVQWEPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClF4N2O4/c24-17-9-13(10-19-20(17)34-8-7-33-19)22(32)30-18-6-5-15(11-16(18)23(26,27)28)29-21(31)12-1-3-14(25)4-2-12/h1-6,9-11H,7-8H2,(H,29,31)(H,30,32).
What are the key properties of 5-chloro-N-[4-[(4-fluorobenzoyl)amino]-2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
5-chloro-N-[4-[(4-fluorobenzoyl)amino]-2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide has a molecular weight of 494.83 g/mol, XLogP of 5.77, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[4-[(4-fluorobenzoyl)amino]-2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide is sourced from PubChem (CID 55699393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).