2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-(4-fluorophenyl)-7-(4-hydroxy-4-methylpiperidin-1-yl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one

C29H31F7N2O3 — CID 143583330

IUPAC2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-(4-fluorophenyl)-7-(4-hydroxy-4-methylpiperidin-1-yl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
SMILESCC1(O)CCN(C2CC(=O)N3CC(OCc4cc(C(F)(F)F)cc(C(F)(F)F)c4)C(c4ccc(F)cc4)C3C2)CC1
InChIInChI=1S/C29H31F7N2O3/c1-27(40)6-8-37(9-7-27)22-13-23-26(18-2-4-21(30)5-3-18)24(15-38(23)25(39)14-22)41-16-17-10-19(28(31,32)33)12-20(11-17)29(34,35)36/h2-5,10-12,22-24,26,40H,6-9,13-16H2,1H3
InChIKeyOYGXSUSCUYOFSR-UHFFFAOYSA-N
MW588.56 g/mol
LogP5.75
Rot. Bonds5

About 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-(4-fluorophenyl)-7-(4-hydroxy-4-methylpiperidin-1-yl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one

2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-(4-fluorophenyl)-7-(4-hydroxy-4-methylpiperidin-1-yl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one (PubChem CID 143583330) has the molecular formula C29H31F7N2O3 and a molecular weight of 588.56 g/mol. Its IUPAC name is 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-(4-fluorophenyl)-7-(4-hydroxy-4-methylpiperidin-1-yl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one.

Molecular Properties

Compound Name2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-(4-fluorophenyl)-7-(4-hydroxy-4-methylpiperidin-1-yl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
PubChem CID143583330
Molecular FormulaC29H31F7N2O3
Molecular Weight588.56 g/mol
Exact Mass588.22
IUPAC Name2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-(4-fluorophenyl)-7-(4-hydroxy-4-methylpiperidin-1-yl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
SMILESCC1(O)CCN(C2CC(=O)N3CC(OCc4cc(C(F)(F)F)cc(C(F)(F)F)c4)C(c4ccc(F)cc4)C3C2)CC1
InChIInChI=1S/C29H31F7N2O3/c1-27(40)6-8-37(9-7-27)22-13-23-26(18-2-4-21(30)5-3-18)24(15-38(23)25(39)14-22)41-16-17-10-19(28(31,32)33)12-20(11-17)29(34,35)36/h2-5,10-12,22-24,26,40H,6-9,13-16H2,1H3
InChIKeyOYGXSUSCUYOFSR-UHFFFAOYSA-N
XLogP5.75
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.56
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-(4-fluorophenyl)-7-(4-hydroxy-4-methylpiperidin-1-yl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one with MolForge

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Related Compounds

2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-(4-fluorophenyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 143583475
(2R)-7-(1-acetylpiperidin-4-yl)-2-[(R)-[3,5-bis(trifluoromethyl)phenyl]-phosphanylmethoxy]-1-(4-fluorophenyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 143583400
(6R,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-2-hydroxy-2-methyl-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one
CID 89207964
tert-butyl 4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(4-fluorophenyl)piperidine-1-carboxylate
CID 87677358
(1S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(1-hydroxypyridin-1-ium-4-yl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 158379865
methyl (2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-7-carboxylate
CID 24888937
(6R,7S,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-2-hydroxy-1,2,5,6,7,8-hexahydropyrrolizin-3-one
CID 24752434
(1S,2R,8aS)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(2-fluoro-4-pyridinyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 87674573
(1S,2R,8aS)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(morpholine-4-carbonyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 87675158
methyl (1S,2R,8aS)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-methyl-5-oxo-1,2,3,6,8,8a-hexahydroindolizine-7-carboxylate
CID 86636018
(2R,6R,7S,8S)-2-amino-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-2-methyl-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one
CID 24750571
[(3S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(4-fluorophenyl)piperidin-1-yl]-cyclopentylmethanone
CID 143258439

Frequently Asked Questions

What is the IUPAC name of 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-(4-fluorophenyl)-7-(4-hydroxy-4-methylpiperidin-1-yl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one?
The IUPAC name of 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-(4-fluorophenyl)-7-(4-hydroxy-4-methylpiperidin-1-yl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one (CID 143583330) is 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-(4-fluorophenyl)-7-(4-hydroxy-4-methylpiperidin-1-yl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one.
What is the SMILES notation for 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-(4-fluorophenyl)-7-(4-hydroxy-4-methylpiperidin-1-yl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one?
The canonical SMILES for 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-(4-fluorophenyl)-7-(4-hydroxy-4-methylpiperidin-1-yl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one is CC1(O)CCN(C2CC(=O)N3CC(OCc4cc(C(F)(F)F)cc(C(F)(F)F)c4)C(c4ccc(F)cc4)C3C2)CC1.
What is the InChIKey of 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-(4-fluorophenyl)-7-(4-hydroxy-4-methylpiperidin-1-yl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one?
The InChIKey is OYGXSUSCUYOFSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F7N2O3/c1-27(40)6-8-37(9-7-27)22-13-23-26(18-2-4-21(30)5-3-18)24(15-38(23)25(39)14-22)41-16-17-10-19(28(31,32)33)12-20(11-17)29(34,35)36/h2-5,10-12,22-24,26,40H,6-9,13-16H2,1H3.
What are the key properties of 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-(4-fluorophenyl)-7-(4-hydroxy-4-methylpiperidin-1-yl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one?
2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-(4-fluorophenyl)-7-(4-hydroxy-4-methylpiperidin-1-yl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one has a molecular weight of 588.56 g/mol, XLogP of 5.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-(4-fluorophenyl)-7-(4-hydroxy-4-methylpiperidin-1-yl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one is sourced from PubChem (CID 143583330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).