(2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-methyl-1-(4-methylphenyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one

C26H27F6NO2 — CID 162583969

IUPAC(2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-methyl-1-(4-methylphenyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
SMILESCC1CC2C([C@H](CN2C(=O)C1)O[C@H](C)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)C4=CC=C(C=C4)C
InChIInChI=1S/C26H27F6NO2/c1-14-4-6-17(7-5-14)24-21-8-15(2)9-23(34)33(21)13-22(24)35-16(3)18-10-19(25(27,28)29)12-20(11-18)26(30,31)32/h4-7,10-12,15-16,21-22,24H,8-9,13H2,1-3H3/t15?,16-,21?,22+,24?/m1/s1
InChIKeyPCJHKNBRIIBKAA-UJUGERDOSA-N
MW499.50 g/mol
LogP6.10
Rot. Bonds4

About (2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-methyl-1-(4-methylphenyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one

(2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-methyl-1-(4-methylphenyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one (PubChem CID 162583969) has the molecular formula C26H27F6NO2 and a molecular weight of 499.50 g/mol. Its IUPAC name is (2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-methyl-1-(4-methylphenyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one.

Molecular Properties

Compound Name(2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-methyl-1-(4-methylphenyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
PubChem CID162583969
Molecular FormulaC26H27F6NO2
Molecular Weight499.50 g/mol
Exact Mass499.19
IUPAC Name(2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-methyl-1-(4-methylphenyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
SMILESCC1CC2C([C@H](CN2C(=O)C1)O[C@H](C)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)C4=CC=C(C=C4)C
InChIInChI=1S/C26H27F6NO2/c1-14-4-6-17(7-5-14)24-21-8-15(2)9-23(34)33(21)13-22(24)35-16(3)18-10-19(25(27,28)29)12-20(11-18)26(30,31)32/h4-7,10-12,15-16,21-22,24H,8-9,13H2,1-3H3/t15?,16-,21?,22+,24?/m1/s1
InChIKeyPCJHKNBRIIBKAA-UJUGERDOSA-N
XLogP6.10
TPSA29.50 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity725

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.50
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(6R,7S,7aS)-6-{(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy}-7-(4-fluorophenyl)hexahydro-3H-pyrrolizin-3-one
CID 16663280
(1S,2R)-2-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-7-(3,6-dihydro-2H-pyran-4-yl)-1-(4-fluorophenyl)-2,3,8,8a-tetrahydroindolizin-5(1H)-one
CID 24888942
(1S,2R)-2-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-1-(4-fluorophenyl)-7-(tetrahydro-2H-pyran-4-yl)-2,3,8,8a-tetrahydroindolizin-5(1H)-one
CID 24888943
(1S,2R)-2-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-1-(4-fluorophenyl)-7-phenyl-2,3,8,8a-tetrahydroindolizin-5(1H)-one
CID 46884431
1-((3S,4R)-3-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-4-phenylpyrrolidin-1-yl)ethanone
CID 44444631
1-((3S,4R)-3-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-4-(4-fluorophenyl)pyrrolidin-1-yl)ethanone
CID 44444634
1-((3S,4R)-3-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-4-(4-fluorophenyl)pyrrolidin-1-yl)propan-1-one
CID 44444637
1-((3S,4R)-3-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-4-(4-fluorophenyl)pyrrolidin-1-yl)-2-methylpropan-1-one
CID 44444638
1-((3S,4R)-3-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-4-phenylpyrrolidin-1-yl)-2,2-dimethylpropan-1-one
CID 44444640
1-(4-((3S,4R)-3-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-4-(4-fluorophenyl)pyrrolidine-1-carbonyl)piperidin-1-yl)ethanone
CID 44444643
(1S,2R)-2-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-7-(1-tert-butylpiperidin-4-yl)-1-(4-fluorophenyl)-2,3,8,8a-tetrahydroindolizin-5(1H)-one
CID 46883879
(1S,2R)-2-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-1-(4-fluorophenyl)-2,3,8,8a-tetrahydroindolizin-5(1H)-one
CID 46884430

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-methyl-1-(4-methylphenyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one?
The IUPAC name of (2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-methyl-1-(4-methylphenyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one (CID 162583969) is (2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-methyl-1-(4-methylphenyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one.
What is the SMILES notation for (2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-methyl-1-(4-methylphenyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one?
The canonical SMILES for (2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-methyl-1-(4-methylphenyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one is CC1CC2C([C@H](CN2C(=O)C1)O[C@H](C)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)C4=CC=C(C=C4)C.
What is the InChIKey of (2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-methyl-1-(4-methylphenyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one?
The InChIKey is PCJHKNBRIIBKAA-UJUGERDOSA-N. The full InChI is InChI=1S/C26H27F6NO2/c1-14-4-6-17(7-5-14)24-21-8-15(2)9-23(34)33(21)13-22(24)35-16(3)18-10-19(25(27,28)29)12-20(11-18)26(30,31)32/h4-7,10-12,15-16,21-22,24H,8-9,13H2,1-3H3/t15?,16-,21?,22+,24?/m1/s1.
What are the key properties of (2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-methyl-1-(4-methylphenyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one?
(2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-methyl-1-(4-methylphenyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one has a molecular weight of 499.50 g/mol, XLogP of 6.10, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-methyl-1-(4-methylphenyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one is sourced from PubChem (CID 162583969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).