2-[[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3-dihydropyridin-5-yl]methyl]-6-methoxy-5-(3-methylmorpholin-4-yl)-2,3-dihydroinden-1-one

C24H26F6N2O4 — CID 123876967

IUPAC2-[[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3-dihydropyridin-5-yl]methyl]-6-methoxy-5-(3-methylmorpholin-4-yl)-2,3-dihydroinden-1-one
SMILESCOc1cc2c(cc1N1CCOCC1C)CC(CC1=CC(C(O)(C(F)(F)F)C(F)(F)F)CN=C1)C2=O
InChIInChI=1S/C24H26F6N2O4/c1-13-12-36-4-3-32(13)19-8-15-7-16(21(33)18(15)9-20(19)35-2)5-14-6-17(11-31-10-14)22(34,23(25,26)27)24(28,29)30/h6,8-10,13,16-17,34H,3-5,7,11-12H2,1-2H3
InChIKeyGJMDDMKNTCOBSM-UHFFFAOYSA-N
MW520.47 g/mol
LogP4.15
Rot. Bonds5

About 2-[[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3-dihydropyridin-5-yl]methyl]-6-methoxy-5-(3-methylmorpholin-4-yl)-2,3-dihydroinden-1-one

2-[[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3-dihydropyridin-5-yl]methyl]-6-methoxy-5-(3-methylmorpholin-4-yl)-2,3-dihydroinden-1-one (PubChem CID 123876967) has the molecular formula C24H26F6N2O4 and a molecular weight of 520.47 g/mol. Its IUPAC name is 2-[[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3-dihydropyridin-5-yl]methyl]-6-methoxy-5-(3-methylmorpholin-4-yl)-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name2-[[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3-dihydropyridin-5-yl]methyl]-6-methoxy-5-(3-methylmorpholin-4-yl)-2,3-dihydroinden-1-one
PubChem CID123876967
Molecular FormulaC24H26F6N2O4
Molecular Weight520.47 g/mol
Exact Mass520.18
IUPAC Name2-[[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3-dihydropyridin-5-yl]methyl]-6-methoxy-5-(3-methylmorpholin-4-yl)-2,3-dihydroinden-1-one
SMILESCOc1cc2c(cc1N1CCOCC1C)CC(CC1=CC(C(O)(C(F)(F)F)C(F)(F)F)CN=C1)C2=O
InChIInChI=1S/C24H26F6N2O4/c1-13-12-36-4-3-32(13)19-8-15-7-16(21(33)18(15)9-20(19)35-2)5-14-6-17(11-31-10-14)22(34,23(25,26)27)24(28,29)30/h6,8-10,13,16-17,34H,3-5,7,11-12H2,1-2H3
InChIKeyGJMDDMKNTCOBSM-UHFFFAOYSA-N
XLogP4.15
TPSA71.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.47
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3-dihydropyridin-5-yl]methyl]-6-methoxy-5-(3-methylmorpholin-4-yl)-2,3-dihydroinden-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3-dihydropyridin-5-yl]methyl]-6-methoxy-5-(3-methylmorpholin-4-yl)-2,3-dihydroinden-1-one?
The IUPAC name of 2-[[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3-dihydropyridin-5-yl]methyl]-6-methoxy-5-(3-methylmorpholin-4-yl)-2,3-dihydroinden-1-one (CID 123876967) is 2-[[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3-dihydropyridin-5-yl]methyl]-6-methoxy-5-(3-methylmorpholin-4-yl)-2,3-dihydroinden-1-one.
What is the SMILES notation for 2-[[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3-dihydropyridin-5-yl]methyl]-6-methoxy-5-(3-methylmorpholin-4-yl)-2,3-dihydroinden-1-one?
The canonical SMILES for 2-[[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3-dihydropyridin-5-yl]methyl]-6-methoxy-5-(3-methylmorpholin-4-yl)-2,3-dihydroinden-1-one is COc1cc2c(cc1N1CCOCC1C)CC(CC1=CC(C(O)(C(F)(F)F)C(F)(F)F)CN=C1)C2=O.
What is the InChIKey of 2-[[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3-dihydropyridin-5-yl]methyl]-6-methoxy-5-(3-methylmorpholin-4-yl)-2,3-dihydroinden-1-one?
The InChIKey is GJMDDMKNTCOBSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F6N2O4/c1-13-12-36-4-3-32(13)19-8-15-7-16(21(33)18(15)9-20(19)35-2)5-14-6-17(11-31-10-14)22(34,23(25,26)27)24(28,29)30/h6,8-10,13,16-17,34H,3-5,7,11-12H2,1-2H3.
What are the key properties of 2-[[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3-dihydropyridin-5-yl]methyl]-6-methoxy-5-(3-methylmorpholin-4-yl)-2,3-dihydroinden-1-one?
2-[[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3-dihydropyridin-5-yl]methyl]-6-methoxy-5-(3-methylmorpholin-4-yl)-2,3-dihydroinden-1-one has a molecular weight of 520.47 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3-dihydropyridin-5-yl]methyl]-6-methoxy-5-(3-methylmorpholin-4-yl)-2,3-dihydroinden-1-one is sourced from PubChem (CID 123876967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).