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

C28H27F7N4O2 — CID 143583306

IUPAC2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-7-[(2-methylpyrimidin-4-yl)amino]-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one;fluorobenzene
SMILESCc1nccc(NC2CC(=O)N3CC(OCc4cc(C(F)(F)F)cc(C(F)(F)F)c4)CC3C2)n1.Fc1ccccc1
InChIInChI=1S/C22H22F6N4O2.C6H5F/c1-12-29-3-2-19(30-12)31-16-7-17-9-18(10-32(17)20(33)8-16)34-11-13-4-14(21(23,24)25)6-15(5-13)22(26,27)28;7-6-4-2-1-3-5-6/h2-6,16-18H,7-11H2,1H3,(H,29,30,31);1-5H
InChIKeyTVAIUOFONXNMTL-UHFFFAOYSA-N
MW584.54 g/mol
LogP6.41
Rot. Bonds5

About 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

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 (PubChem CID 143583306) has the molecular formula C28H27F7N4O2 and a molecular weight of 584.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-7-[(2-methylpyrimidin-4-yl)amino]-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one;fluorobenzene
PubChem CID143583306
Molecular FormulaC28H27F7N4O2
Molecular Weight584.54 g/mol
Exact Mass584.20
IUPAC Name2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-7-[(2-methylpyrimidin-4-yl)amino]-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one;fluorobenzene
SMILESCc1nccc(NC2CC(=O)N3CC(OCc4cc(C(F)(F)F)cc(C(F)(F)F)c4)CC3C2)n1.Fc1ccccc1
InChIInChI=1S/C22H22F6N4O2.C6H5F/c1-12-29-3-2-19(30-12)31-16-7-17-9-18(10-32(17)20(33)8-16)34-11-13-4-14(21(23,24)25)6-15(5-13)22(26,27)28;7-6-4-2-1-3-5-6/h2-6,16-18H,7-11H2,1H3,(H,29,30,31);1-5H
InChIKeyTVAIUOFONXNMTL-UHFFFAOYSA-N
XLogP6.41
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.54
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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
6-amino-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one;fluorobenzene
CID 143583370
7-amino-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 143583448
2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-8-(dimethylamino)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one;fluorobenzene
CID 143583418
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-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]-8-(dimethylamino)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 143583419
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
N-cyclobutyl-2-methylpyrimidin-4-amine
CID 62784547
2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-(4-fluorophenyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 143583475
(6aR,8S)-2-chloro-3-methyl-8-phenylmethoxy-1-(2,2,2-trifluoroethoxy)-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-11-one
CID 169246070
1-(benzylamino)-4-[(3-fluorophenyl)methoxy]pyrrolidin-2-one
CID 23073298

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nccc(NC2CC(=O)N3CC(OCc4cc(C(F)(F)F)cc(C(F)(F)F)c4)CC3C2)n1.Fc1ccccc1.
What is the InChIKey of 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?
The InChIKey is TVAIUOFONXNMTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F6N4O2.C6H5F/c1-12-29-3-2-19(30-12)31-16-7-17-9-18(10-32(17)20(33)8-16)34-11-13-4-14(21(23,24)25)6-15(5-13)22(26,27)28;7-6-4-2-1-3-5-6/h2-6,16-18H,7-11H2,1H3,(H,29,30,31);1-5H.
What are the key properties of 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?
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 has a molecular weight of 584.54 g/mol, XLogP of 6.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 143583306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).