3-iodo-4-methoxy-N-(6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)benzamide;N-(6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)-4-propan-2-yl-3-(trifluoromethyl)benzamide;hydrochloride

C37H41ClF3IN6O3 — CID 21196395

IUPAC3-iodo-4-methoxy-N-(6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)benzamide;N-(6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)-4-propan-2-yl-3-(trifluoromethyl)benzamide;hydrochloride
SMILESCC(C)c1ccc(C(=O)Nc2cnc3c(c2)CN(C)CC3)cc1C(F)(F)F.COc1ccc(C(=O)Nc2cnc3c(c2)CN(C)CC3)cc1I.Cl
InChIInChI=1S/C20H22F3N3O.C17H18IN3O2.ClH/c1-12(2)16-5-4-13(9-17(16)20(21,22)23)19(27)25-15-8-14-11-26(3)7-6-18(14)24-10-15;1-21-6-5-15-12(10-21)7-13(9-19-15)20-17(22)11-3-4-16(23-2)14(18)8-11;/h4-5,8-10,12H,6-7,11H2,1-3H3,(H,25,27);3-4,7-9H,5-6,10H2,1-2H3,(H,20,22);1H
InChIKeyZKAATGFDYUSNMI-UHFFFAOYSA-N
MW837.12 g/mol
LogP7.82
Rot. Bonds6

About 3-iodo-4-methoxy-N-(6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)benzamide;N-(6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)-4-propan-2-yl-3-(trifluoromethyl)benzamide;hydrochloride

3-iodo-4-methoxy-N-(6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)benzamide;N-(6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)-4-propan-2-yl-3-(trifluoromethyl)benzamide;hydrochloride (PubChem CID 21196395) has the molecular formula C37H41ClF3IN6O3 and a molecular weight of 837.12 g/mol. Its IUPAC name is 3-iodo-4-methoxy-N-(6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)benzamide;N-(6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)-4-propan-2-yl-3-(trifluoromethyl)benzamide;hydrochloride.

Molecular Properties

Compound Name3-iodo-4-methoxy-N-(6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)benzamide;N-(6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)-4-propan-2-yl-3-(trifluoromethyl)benzamide;hydrochloride
PubChem CID21196395
Molecular FormulaC37H41ClF3IN6O3
Molecular Weight837.12 g/mol
Exact Mass836.19
IUPAC Name3-iodo-4-methoxy-N-(6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)benzamide;N-(6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)-4-propan-2-yl-3-(trifluoromethyl)benzamide;hydrochloride
SMILESCC(C)c1ccc(C(=O)Nc2cnc3c(c2)CN(C)CC3)cc1C(F)(F)F.COc1ccc(C(=O)Nc2cnc3c(c2)CN(C)CC3)cc1I.Cl
InChIInChI=1S/C20H22F3N3O.C17H18IN3O2.ClH/c1-12(2)16-5-4-13(9-17(16)20(21,22)23)19(27)25-15-8-14-11-26(3)7-6-18(14)24-10-15;1-21-6-5-15-12(10-21)7-13(9-19-15)20-17(22)11-3-4-16(23-2)14(18)8-11;/h4-5,8-10,12H,6-7,11H2,1-3H3,(H,25,27);3-4,7-9H,5-6,10H2,1-2H3,(H,20,22);1H
InChIKeyZKAATGFDYUSNMI-UHFFFAOYSA-N
XLogP7.82
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500837.12
LogP ≤ 57.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-iodo-4-methoxy-N-(6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)benzamide;N-(6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)-4-propan-2-yl-3-(trifluoromethyl)benzamide;hydrochloride?
The IUPAC name of 3-iodo-4-methoxy-N-(6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)benzamide;N-(6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)-4-propan-2-yl-3-(trifluoromethyl)benzamide;hydrochloride (CID 21196395) is 3-iodo-4-methoxy-N-(6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)benzamide;N-(6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)-4-propan-2-yl-3-(trifluoromethyl)benzamide;hydrochloride.
What is the SMILES notation for 3-iodo-4-methoxy-N-(6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)benzamide;N-(6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)-4-propan-2-yl-3-(trifluoromethyl)benzamide;hydrochloride?
The canonical SMILES for 3-iodo-4-methoxy-N-(6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)benzamide;N-(6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)-4-propan-2-yl-3-(trifluoromethyl)benzamide;hydrochloride is CC(C)c1ccc(C(=O)Nc2cnc3c(c2)CN(C)CC3)cc1C(F)(F)F.COc1ccc(C(=O)Nc2cnc3c(c2)CN(C)CC3)cc1I.Cl.
What is the InChIKey of 3-iodo-4-methoxy-N-(6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)benzamide;N-(6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)-4-propan-2-yl-3-(trifluoromethyl)benzamide;hydrochloride?
The InChIKey is ZKAATGFDYUSNMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N3O.C17H18IN3O2.ClH/c1-12(2)16-5-4-13(9-17(16)20(21,22)23)19(27)25-15-8-14-11-26(3)7-6-18(14)24-10-15;1-21-6-5-15-12(10-21)7-13(9-19-15)20-17(22)11-3-4-16(23-2)14(18)8-11;/h4-5,8-10,12H,6-7,11H2,1-3H3,(H,25,27);3-4,7-9H,5-6,10H2,1-2H3,(H,20,22);1H.
What are the key properties of 3-iodo-4-methoxy-N-(6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)benzamide;N-(6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)-4-propan-2-yl-3-(trifluoromethyl)benzamide;hydrochloride?
3-iodo-4-methoxy-N-(6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)benzamide;N-(6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)-4-propan-2-yl-3-(trifluoromethyl)benzamide;hydrochloride has a molecular weight of 837.12 g/mol, XLogP of 7.82, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-4-methoxy-N-(6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)benzamide;N-(6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)-4-propan-2-yl-3-(trifluoromethyl)benzamide;hydrochloride is sourced from PubChem (CID 21196395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).