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

C18H16ClF3N2O3 — CID 43068414

IUPAC5-chloro-N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
SMILESCN(C)c1ccc(NC(=O)c2cc(Cl)c3c(c2)OCCO3)c(C(F)(F)F)c1
InChIInChI=1S/C18H16ClF3N2O3/c1-24(2)11-3-4-14(12(9-11)18(20,21)22)23-17(25)10-7-13(19)16-15(8-10)26-5-6-27-16/h3-4,7-9H,5-6H2,1-2H3,(H,23,25)
InChIKeyUIWVFBNCLXCCTJ-UHFFFAOYSA-N
MW400.78 g/mol
LogP4.45
Rot. Bonds3

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

5-chloro-N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide (PubChem CID 43068414) has the molecular formula C18H16ClF3N2O3 and a molecular weight of 400.78 g/mol. Its IUPAC name is 5-chloro-N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
PubChem CID43068414
Molecular FormulaC18H16ClF3N2O3
Molecular Weight400.78 g/mol
Exact Mass400.08
IUPAC Name5-chloro-N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
SMILESCN(C)c1ccc(NC(=O)c2cc(Cl)c3c(c2)OCCO3)c(C(F)(F)F)c1
InChIInChI=1S/C18H16ClF3N2O3/c1-24(2)11-3-4-14(12(9-11)18(20,21)22)23-17(25)10-7-13(19)16-15(8-10)26-5-6-27-16/h3-4,7-9H,5-6H2,1-2H3,(H,23,25)
InChIKeyUIWVFBNCLXCCTJ-UHFFFAOYSA-N
XLogP4.45
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.78
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-N-[4-[(4-fluorobenzoyl)amino]-2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 55699393
3,5-dichloro-N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-4-methoxybenzamide
CID 55864931
4-chloro-N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-3-morpholin-4-ylsulfonylbenzamide
CID 46426309
3-chloro-N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-5-ethoxy-4-propoxybenzamide
CID 46426381
6-chloro-N-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 7668576
N-[4-iodo-2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 2977921
5-chloro-N-(2-ethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 17436108
5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbohydrazide
CID 43236687
6-chloro-N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 78810846
5-chloro-N-propan-2-yl-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 27648173
5-chloro-N-(2-propoxyphenyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 30236034
7-chloro-N-(2-fluoro-4-methylphenyl)-1,3-benzodioxole-5-carboxamide
CID 26700464

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The IUPAC name of 5-chloro-N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide (CID 43068414) is 5-chloro-N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide.
What is the SMILES notation for 5-chloro-N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The canonical SMILES for 5-chloro-N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide is CN(C)c1ccc(NC(=O)c2cc(Cl)c3c(c2)OCCO3)c(C(F)(F)F)c1.
What is the InChIKey of 5-chloro-N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The InChIKey is UIWVFBNCLXCCTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClF3N2O3/c1-24(2)11-3-4-14(12(9-11)18(20,21)22)23-17(25)10-7-13(19)16-15(8-10)26-5-6-27-16/h3-4,7-9H,5-6H2,1-2H3,(H,23,25).
What are the key properties of 5-chloro-N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
5-chloro-N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide has a molecular weight of 400.78 g/mol, XLogP of 4.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide is sourced from PubChem (CID 43068414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).