N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide

C19H19F3N2O4 — CID 33181520

IUPACN-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide
SMILESCOc1cc(C(=O)Nc2cc(C(F)(F)F)ccc2N(C)C)cc2c1OCCO2
InChIInChI=1S/C19H19F3N2O4/c1-24(2)14-5-4-12(19(20,21)22)10-13(14)23-18(25)11-8-15(26-3)17-16(9-11)27-6-7-28-17/h4-5,8-10H,6-7H2,1-3H3,(H,23,25)
InChIKeyGQSGBTOJKGTKIB-UHFFFAOYSA-N
MW396.37 g/mol
LogP3.80
Rot. Bonds4

About N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide

N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide (PubChem CID 33181520) has the molecular formula C19H19F3N2O4 and a molecular weight of 396.37 g/mol. Its IUPAC name is N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide
PubChem CID33181520
Molecular FormulaC19H19F3N2O4
Molecular Weight396.37 g/mol
Exact Mass396.13
IUPAC NameN-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide
SMILESCOc1cc(C(=O)Nc2cc(C(F)(F)F)ccc2N(C)C)cc2c1OCCO2
InChIInChI=1S/C19H19F3N2O4/c1-24(2)14-5-4-12(19(20,21)22)10-13(14)23-18(25)11-8-15(26-3)17-16(9-11)27-6-7-28-17/h4-5,8-10H,6-7H2,1-3H3,(H,23,25)
InChIKeyGQSGBTOJKGTKIB-UHFFFAOYSA-N
XLogP3.80
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.37
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 43380
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CID 364715
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CID 56946834
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CID 754510
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CID 774927
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CID 880692
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CID 897201
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CID 958579
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Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The IUPAC name of N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide (CID 33181520) is N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide.
What is the SMILES notation for N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The canonical SMILES for N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide is COc1cc(C(=O)Nc2cc(C(F)(F)F)ccc2N(C)C)cc2c1OCCO2.
What is the InChIKey of N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The InChIKey is GQSGBTOJKGTKIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N2O4/c1-24(2)14-5-4-12(19(20,21)22)10-13(14)23-18(25)11-8-15(26-3)17-16(9-11)27-6-7-28-17/h4-5,8-10H,6-7H2,1-3H3,(H,23,25).
What are the key properties of N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide has a molecular weight of 396.37 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide is sourced from PubChem (CID 33181520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).