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

C21H21F3N2O5 — CID 55381900

IUPAC5-methoxy-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
SMILESCOc1cc(C(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)cc2c1OCCO2
InChIInChI=1S/C21H21F3N2O5/c1-28-17-10-13(11-18-19(17)31-9-8-30-18)20(27)25-15-12-14(21(22,23)24)2-3-16(15)26-4-6-29-7-5-26/h2-3,10-12H,4-9H2,1H3,(H,25,27)
InChIKeyKFPVEIBARYNKSW-UHFFFAOYSA-N
MW438.40 g/mol
LogP3.57
Rot. Bonds4

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

5-methoxy-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide (PubChem CID 55381900) has the molecular formula C21H21F3N2O5 and a molecular weight of 438.40 g/mol. Its IUPAC name is 5-methoxy-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide.

Molecular Properties

Compound Name5-methoxy-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
PubChem CID55381900
Molecular FormulaC21H21F3N2O5
Molecular Weight438.40 g/mol
Exact Mass438.14
IUPAC Name5-methoxy-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
SMILESCOc1cc(C(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)cc2c1OCCO2
InChIInChI=1S/C21H21F3N2O5/c1-28-17-10-13(11-18-19(17)31-9-8-30-18)20(27)25-15-12-14(21(22,23)24)2-3-16(15)26-4-6-29-7-5-26/h2-3,10-12H,4-9H2,1H3,(H,25,27)
InChIKeyKFPVEIBARYNKSW-UHFFFAOYSA-N
XLogP3.57
TPSA69.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.40
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-hydroxy-3-methoxy-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide
CID 993001
4-ethoxy-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide
CID 2093034
4-chloro-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide
CID 2121780
4-[3-[hydroxy(oxido)amino]-5-(trifluoromethyl)phenoxy]-3-methoxy-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide
CID 163155640
4-(2-methylpropoxy)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide
CID 3500229
3-(dimethylamino)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide
CID 2326651
3,4-dimethoxy-N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 5299498
5-methoxy-N-(6-morpholin-4-yl-3-pyridinyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 25468464
[1-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
CID 17482453
N-(5-fluoro-2-morpholin-4-ylphenyl)-4-(trifluoromethyl)benzamide
CID 113092724
(2S)-2-(2-methoxyanilino)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]propanamide
CID 40973577
4-[(2S)-butan-2-yl]oxy-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide
CID 40598598

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The IUPAC name of 5-methoxy-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide (CID 55381900) is 5-methoxy-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide.
What is the SMILES notation for 5-methoxy-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The canonical SMILES for 5-methoxy-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide is COc1cc(C(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)cc2c1OCCO2.
What is the InChIKey of 5-methoxy-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The InChIKey is KFPVEIBARYNKSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2O5/c1-28-17-10-13(11-18-19(17)31-9-8-30-18)20(27)25-15-12-14(21(22,23)24)2-3-16(15)26-4-6-29-7-5-26/h2-3,10-12H,4-9H2,1H3,(H,25,27).
What are the key properties of 5-methoxy-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
5-methoxy-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide has a molecular weight of 438.40 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide is sourced from PubChem (CID 55381900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).