2-[(dimethylamino)methyl]-1-pyridin-3-yl-5-(trifluoromethoxy)-2,3-dihydroinden-1-ol;5-(trifluoromethoxy)-2,3-dihydroinden-1-one;hydrochloride

C28H27ClF6N2O4 — CID 158057262

IUPAC2-[(dimethylamino)methyl]-1-pyridin-3-yl-5-(trifluoromethoxy)-2,3-dihydroinden-1-ol;5-(trifluoromethoxy)-2,3-dihydroinden-1-one;hydrochloride
SMILESCN(C)CC1Cc2cc(OC(F)(F)F)ccc2C1(O)c1cccnc1.Cl.O=C1CCc2cc(OC(F)(F)F)ccc21
InChIInChI=1S/C18H19F3N2O2.C10H7F3O2.ClH/c1-23(2)11-14-8-12-9-15(25-18(19,20)21)5-6-16(12)17(14,24)13-4-3-7-22-10-13;11-10(12,13)15-7-2-3-8-6(5-7)1-4-9(8)14;/h3-7,9-10,14,24H,8,11H2,1-2H3;2-3,5H,1,4H2;1H
InChIKeyFKFBLEBNTNLODY-UHFFFAOYSA-N
MW604.98 g/mol
LogP6.09
Rot. Bonds5

About 2-[(dimethylamino)methyl]-1-pyridin-3-yl-5-(trifluoromethoxy)-2,3-dihydroinden-1-ol;5-(trifluoromethoxy)-2,3-dihydroinden-1-one;hydrochloride

2-[(dimethylamino)methyl]-1-pyridin-3-yl-5-(trifluoromethoxy)-2,3-dihydroinden-1-ol;5-(trifluoromethoxy)-2,3-dihydroinden-1-one;hydrochloride (PubChem CID 158057262) has the molecular formula C28H27ClF6N2O4 and a molecular weight of 604.98 g/mol. Its IUPAC name is 2-[(dimethylamino)methyl]-1-pyridin-3-yl-5-(trifluoromethoxy)-2,3-dihydroinden-1-ol;5-(trifluoromethoxy)-2,3-dihydroinden-1-one;hydrochloride.

Molecular Properties

Compound Name2-[(dimethylamino)methyl]-1-pyridin-3-yl-5-(trifluoromethoxy)-2,3-dihydroinden-1-ol;5-(trifluoromethoxy)-2,3-dihydroinden-1-one;hydrochloride
PubChem CID158057262
Molecular FormulaC28H27ClF6N2O4
Molecular Weight604.98 g/mol
Exact Mass604.16
IUPAC Name2-[(dimethylamino)methyl]-1-pyridin-3-yl-5-(trifluoromethoxy)-2,3-dihydroinden-1-ol;5-(trifluoromethoxy)-2,3-dihydroinden-1-one;hydrochloride
SMILESCN(C)CC1Cc2cc(OC(F)(F)F)ccc2C1(O)c1cccnc1.Cl.O=C1CCc2cc(OC(F)(F)F)ccc21
InChIInChI=1S/C18H19F3N2O2.C10H7F3O2.ClH/c1-23(2)11-14-8-12-9-15(25-18(19,20)21)5-6-16(12)17(14,24)13-4-3-7-22-10-13;11-10(12,13)15-7-2-3-8-6(5-7)1-4-9(8)14;/h3-7,9-10,14,24H,8,11H2,1-2H3;2-3,5H,1,4H2;1H
InChIKeyFKFBLEBNTNLODY-UHFFFAOYSA-N
XLogP6.09
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.98
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(dimethylamino)methyl]-1-pyridin-3-yl-5-(trifluoromethoxy)-2,3-dihydroinden-1-ol;5-(trifluoromethoxy)-2,3-dihydroinden-1-one;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(dimethylamino)methyl]-1-pyridin-3-yl-5-(trifluoromethoxy)-2,3-dihydroinden-1-ol;5-(trifluoromethoxy)-2,3-dihydroinden-1-one;hydrochloride?
The IUPAC name of 2-[(dimethylamino)methyl]-1-pyridin-3-yl-5-(trifluoromethoxy)-2,3-dihydroinden-1-ol;5-(trifluoromethoxy)-2,3-dihydroinden-1-one;hydrochloride (CID 158057262) is 2-[(dimethylamino)methyl]-1-pyridin-3-yl-5-(trifluoromethoxy)-2,3-dihydroinden-1-ol;5-(trifluoromethoxy)-2,3-dihydroinden-1-one;hydrochloride.
What is the SMILES notation for 2-[(dimethylamino)methyl]-1-pyridin-3-yl-5-(trifluoromethoxy)-2,3-dihydroinden-1-ol;5-(trifluoromethoxy)-2,3-dihydroinden-1-one;hydrochloride?
The canonical SMILES for 2-[(dimethylamino)methyl]-1-pyridin-3-yl-5-(trifluoromethoxy)-2,3-dihydroinden-1-ol;5-(trifluoromethoxy)-2,3-dihydroinden-1-one;hydrochloride is CN(C)CC1Cc2cc(OC(F)(F)F)ccc2C1(O)c1cccnc1.Cl.O=C1CCc2cc(OC(F)(F)F)ccc21.
What is the InChIKey of 2-[(dimethylamino)methyl]-1-pyridin-3-yl-5-(trifluoromethoxy)-2,3-dihydroinden-1-ol;5-(trifluoromethoxy)-2,3-dihydroinden-1-one;hydrochloride?
The InChIKey is FKFBLEBNTNLODY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N2O2.C10H7F3O2.ClH/c1-23(2)11-14-8-12-9-15(25-18(19,20)21)5-6-16(12)17(14,24)13-4-3-7-22-10-13;11-10(12,13)15-7-2-3-8-6(5-7)1-4-9(8)14;/h3-7,9-10,14,24H,8,11H2,1-2H3;2-3,5H,1,4H2;1H.
What are the key properties of 2-[(dimethylamino)methyl]-1-pyridin-3-yl-5-(trifluoromethoxy)-2,3-dihydroinden-1-ol;5-(trifluoromethoxy)-2,3-dihydroinden-1-one;hydrochloride?
2-[(dimethylamino)methyl]-1-pyridin-3-yl-5-(trifluoromethoxy)-2,3-dihydroinden-1-ol;5-(trifluoromethoxy)-2,3-dihydroinden-1-one;hydrochloride has a molecular weight of 604.98 g/mol, XLogP of 6.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(dimethylamino)methyl]-1-pyridin-3-yl-5-(trifluoromethoxy)-2,3-dihydroinden-1-ol;5-(trifluoromethoxy)-2,3-dihydroinden-1-one;hydrochloride is sourced from PubChem (CID 158057262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).