2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-8-(dimethylamino)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one;fluorobenzene

C25H27F7N2O2 — CID 143583418

IUPAC2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-8-(dimethylamino)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one;fluorobenzene
SMILESCN(C)C1CCC(=O)N2CC(OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC12.Fc1ccccc1
InChIInChI=1S/C19H22F6N2O2.C6H5F/c1-26(2)15-3-4-17(28)27-9-14(8-16(15)27)29-10-11-5-12(18(20,21)22)7-13(6-11)19(23,24)25;7-6-4-2-1-3-5-6/h5-7,14-16H,3-4,8-10H2,1-2H3;1-5H
InChIKeyRENJYCIHAPURPA-UHFFFAOYSA-N
MW520.49 g/mol
LogP5.76
Rot. Bonds4

About 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-8-(dimethylamino)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one;fluorobenzene

2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-8-(dimethylamino)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one;fluorobenzene (PubChem CID 143583418) has the molecular formula C25H27F7N2O2 and a molecular weight of 520.49 g/mol. Its IUPAC name is 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-8-(dimethylamino)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one;fluorobenzene.

Molecular Properties

Compound Name2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-8-(dimethylamino)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one;fluorobenzene
PubChem CID143583418
Molecular FormulaC25H27F7N2O2
Molecular Weight520.49 g/mol
Exact Mass520.20
IUPAC Name2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-8-(dimethylamino)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one;fluorobenzene
SMILESCN(C)C1CCC(=O)N2CC(OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC12.Fc1ccccc1
InChIInChI=1S/C19H22F6N2O2.C6H5F/c1-26(2)15-3-4-17(28)27-9-14(8-16(15)27)29-10-11-5-12(18(20,21)22)7-13(6-11)19(23,24)25;7-6-4-2-1-3-5-6/h5-7,14-16H,3-4,8-10H2,1-2H3;1-5H
InChIKeyRENJYCIHAPURPA-UHFFFAOYSA-N
XLogP5.76
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.49
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-8-(dimethylamino)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 143583419
6-amino-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one;fluorobenzene
CID 143583370
N-[2-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl]propan-2-yl]acetamide;fluorobenzene
CID 143583522
2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-7-[(2-methylpyrimidin-4-yl)amino]-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one;fluorobenzene
CID 143583306
2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-(4-fluorophenyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 143583475
7-amino-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 143583448
2-amino-6-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-methyl-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one
CID 143517523
2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-7-(morpholin-4-ylmethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one;1-fluoro-4-methylbenzene
CID 143583372
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
methyl N-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylcyclopentyl]-N-methylcarbamate
CID 75024234
2-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylpiperidin-1-yl]acetamide
CID 87675846
1-[(3R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylpiperidin-1-yl]ethanone
CID 86606806

Frequently Asked Questions

What is the IUPAC name of 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-8-(dimethylamino)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one;fluorobenzene?
The IUPAC name of 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-8-(dimethylamino)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one;fluorobenzene (CID 143583418) is 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-8-(dimethylamino)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one;fluorobenzene.
What is the SMILES notation for 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-8-(dimethylamino)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one;fluorobenzene?
The canonical SMILES for 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-8-(dimethylamino)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one;fluorobenzene is CN(C)C1CCC(=O)N2CC(OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC12.Fc1ccccc1.
What is the InChIKey of 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-8-(dimethylamino)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one;fluorobenzene?
The InChIKey is RENJYCIHAPURPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F6N2O2.C6H5F/c1-26(2)15-3-4-17(28)27-9-14(8-16(15)27)29-10-11-5-12(18(20,21)22)7-13(6-11)19(23,24)25;7-6-4-2-1-3-5-6/h5-7,14-16H,3-4,8-10H2,1-2H3;1-5H.
What are the key properties of 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-8-(dimethylamino)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one;fluorobenzene?
2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-8-(dimethylamino)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one;fluorobenzene has a molecular weight of 520.49 g/mol, XLogP of 5.76, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-8-(dimethylamino)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one;fluorobenzene is sourced from PubChem (CID 143583418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).