2-[1-[3,5-dichloro-4-[[3,7-dimethyl-5-(trifluoromethyl)indol-1-yl]methyl]pyridine-2-carbonyl]piperidin-4-yl]acetic acid;methyl 2-[1-[3,5-dichloro-4-[[3,7-dimethyl-5-(trifluoromethyl)indol-1-yl]methyl]pyridine-2-carbonyl]piperidin-4-yl]acetate

C51H50Cl4F6N6O6 — CID 160770875

IUPAC2-[1-[3,5-dichloro-4-[[3,7-dimethyl-5-(trifluoromethyl)indol-1-yl]methyl]pyridine-2-carbonyl]piperidin-4-yl]acetic acid;methyl 2-[1-[3,5-dichloro-4-[[3,7-dimethyl-5-(trifluoromethyl)indol-1-yl]methyl]pyridine-2-carbonyl]piperidin-4-yl]acetate
SMILESCOC(=O)CC1CCN(C(=O)c2ncc(Cl)c(Cn3cc(C)c4cc(C(F)(F)F)cc(C)c43)c2Cl)CC1.Cc1cn(Cc2c(Cl)cnc(C(=O)N3CCC(CC(=O)O)CC3)c2Cl)c2c(C)cc(C(F)(F)F)cc12
InChIInChI=1S/C26H26Cl2F3N3O3.C25H24Cl2F3N3O3/c1-14-8-17(26(29,30)31)10-18-15(2)12-34(24(14)18)13-19-20(27)11-32-23(22(19)28)25(36)33-6-4-16(5-7-33)9-21(35)37-3;1-13-7-16(25(28,29)30)9-17-14(2)11-33(23(13)17)12-18-19(26)10-31-22(21(18)27)24(36)32-5-3-15(4-6-32)8-20(34)35/h8,10-12,16H,4-7,9,13H2,1-3H3;7,9-11,15H,3-6,8,12H2,1-2H3,(H,34,35)
InChIKeyRZHJXACXMADYBN-UHFFFAOYSA-N
MW1098.80 g/mol
LogP12.80
Rot. Bonds10

About 2-[1-[3,5-dichloro-4-[[3,7-dimethyl-5-(trifluoromethyl)indol-1-yl]methyl]pyridine-2-carbonyl]piperidin-4-yl]acetic acid;methyl 2-[1-[3,5-dichloro-4-[[3,7-dimethyl-5-(trifluoromethyl)indol-1-yl]methyl]pyridine-2-carbonyl]piperidin-4-yl]acetate

2-[1-[3,5-dichloro-4-[[3,7-dimethyl-5-(trifluoromethyl)indol-1-yl]methyl]pyridine-2-carbonyl]piperidin-4-yl]acetic acid;methyl 2-[1-[3,5-dichloro-4-[[3,7-dimethyl-5-(trifluoromethyl)indol-1-yl]methyl]pyridine-2-carbonyl]piperidin-4-yl]acetate (PubChem CID 160770875) has the molecular formula C51H50Cl4F6N6O6 and a molecular weight of 1098.80 g/mol. Its IUPAC name is 2-[1-[3,5-dichloro-4-[[3,7-dimethyl-5-(trifluoromethyl)indol-1-yl]methyl]pyridine-2-carbonyl]piperidin-4-yl]acetic acid;methyl 2-[1-[3,5-dichloro-4-[[3,7-dimethyl-5-(trifluoromethyl)indol-1-yl]methyl]pyridine-2-carbonyl]piperidin-4-yl]acetate.

Molecular Properties

Compound Name2-[1-[3,5-dichloro-4-[[3,7-dimethyl-5-(trifluoromethyl)indol-1-yl]methyl]pyridine-2-carbonyl]piperidin-4-yl]acetic acid;methyl 2-[1-[3,5-dichloro-4-[[3,7-dimethyl-5-(trifluoromethyl)indol-1-yl]methyl]pyridine-2-carbonyl]piperidin-4-yl]acetate
PubChem CID160770875
Molecular FormulaC51H50Cl4F6N6O6
Molecular Weight1098.80 g/mol
Exact Mass1096.25
IUPAC Name2-[1-[3,5-dichloro-4-[[3,7-dimethyl-5-(trifluoromethyl)indol-1-yl]methyl]pyridine-2-carbonyl]piperidin-4-yl]acetic acid;methyl 2-[1-[3,5-dichloro-4-[[3,7-dimethyl-5-(trifluoromethyl)indol-1-yl]methyl]pyridine-2-carbonyl]piperidin-4-yl]acetate
SMILESCOC(=O)CC1CCN(C(=O)c2ncc(Cl)c(Cn3cc(C)c4cc(C(F)(F)F)cc(C)c43)c2Cl)CC1.Cc1cn(Cc2c(Cl)cnc(C(=O)N3CCC(CC(=O)O)CC3)c2Cl)c2c(C)cc(C(F)(F)F)cc12
InChIInChI=1S/C26H26Cl2F3N3O3.C25H24Cl2F3N3O3/c1-14-8-17(26(29,30)31)10-18-15(2)12-34(24(14)18)13-19-20(27)11-32-23(22(19)28)25(36)33-6-4-16(5-7-33)9-21(35)37-3;1-13-7-16(25(28,29)30)9-17-14(2)11-33(23(13)17)12-18-19(26)10-31-22(21(18)27)24(36)32-5-3-15(4-6-32)8-20(34)35/h8,10-12,16H,4-7,9,13H2,1-3H3;7,9-11,15H,3-6,8,12H2,1-2H3,(H,34,35)
InChIKeyRZHJXACXMADYBN-UHFFFAOYSA-N
XLogP12.80
TPSA139.86 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001098.80
LogP ≤ 512.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[1-[3,5-dichloro-4-[[3,7-dimethyl-5-(trifluoromethyl)indol-1-yl]methyl]pyridine-2-carbonyl]piperidin-4-yl]acetic acid;methyl 2-[1-[3,5-dichloro-4-[[3,7-dimethyl-5-(trifluoromethyl)indol-1-yl]methyl]pyridine-2-carbonyl]piperidin-4-yl]acetate with MolForge

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Related Compounds

US10106501, Example ER
CID 124122847
US10106501, Example FR
CID 124122893
US10106501, Example FH
CID 124123439
US10106501, Example DW
CID 124123638
US10106501, Example EQ
CID 124123680
Methyl 2-[1-[3,5-dichloro-4-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]pyridine-2-carbonyl]piperidin-4-yl]acetate
CID 124123403
Methyl 2-[1-[3,5-dichloro-4-[[3,7-dimethyl-5-(trifluoromethyl)indol-1-yl]methyl]pyridine-2-carbonyl]piperidin-4-yl]acetate
CID 124123789
2-[1-[1-[4,6-Dichloro-5-[3,7-dimethyl-5-(trifluoromethyl)indole-1-carbonyl]pyridin-3-yl]ethenyl]piperidin-4-yl]acetic acid
CID 124129205
2-[1-[4,6-Dichloro-5-[7-fluoro-3-methyl-5-(trifluoromethyl)indole-1-carbonyl]pyridine-3-carbonyl]piperidin-4-yl]acetic acid
CID 137512131
Methyl 2-[1-[3,5-dichloro-4-[[6-(1,1-difluoroethyl)-1,4-dimethylindol-2-yl]methyl]pyridine-2-carbonyl]piperidin-4-yl]acetate
CID 149450565
3,5-Dichloro-4-[[3,7-dimethyl-5-(trifluoromethyl)indol-1-yl]methyl]pyridine-2-carboxylic acid;methyl 2-[1-[3,5-dichloro-4-[[3,7-dimethyl-5-(trifluoromethyl)indol-1-yl]methyl]pyridine-2-carbonyl]piperidin-4-yl]acetate;methyl 2-piperidin-4-ylacetate
CID 157104163
2-[1-[3,5-Dichloro-4-[[6-(1,1-difluoroethyl)-1,4-dimethylindol-2-yl]methyl]pyridine-2-carbonyl]piperidin-4-yl]acetic acid
CID 163626054

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3,5-dichloro-4-[[3,7-dimethyl-5-(trifluoromethyl)indol-1-yl]methyl]pyridine-2-carbonyl]piperidin-4-yl]acetic acid;methyl 2-[1-[3,5-dichloro-4-[[3,7-dimethyl-5-(trifluoromethyl)indol-1-yl]methyl]pyridine-2-carbonyl]piperidin-4-yl]acetate?
The IUPAC name of 2-[1-[3,5-dichloro-4-[[3,7-dimethyl-5-(trifluoromethyl)indol-1-yl]methyl]pyridine-2-carbonyl]piperidin-4-yl]acetic acid;methyl 2-[1-[3,5-dichloro-4-[[3,7-dimethyl-5-(trifluoromethyl)indol-1-yl]methyl]pyridine-2-carbonyl]piperidin-4-yl]acetate (CID 160770875) is 2-[1-[3,5-dichloro-4-[[3,7-dimethyl-5-(trifluoromethyl)indol-1-yl]methyl]pyridine-2-carbonyl]piperidin-4-yl]acetic acid;methyl 2-[1-[3,5-dichloro-4-[[3,7-dimethyl-5-(trifluoromethyl)indol-1-yl]methyl]pyridine-2-carbonyl]piperidin-4-yl]acetate.
What is the SMILES notation for 2-[1-[3,5-dichloro-4-[[3,7-dimethyl-5-(trifluoromethyl)indol-1-yl]methyl]pyridine-2-carbonyl]piperidin-4-yl]acetic acid;methyl 2-[1-[3,5-dichloro-4-[[3,7-dimethyl-5-(trifluoromethyl)indol-1-yl]methyl]pyridine-2-carbonyl]piperidin-4-yl]acetate?
The canonical SMILES for 2-[1-[3,5-dichloro-4-[[3,7-dimethyl-5-(trifluoromethyl)indol-1-yl]methyl]pyridine-2-carbonyl]piperidin-4-yl]acetic acid;methyl 2-[1-[3,5-dichloro-4-[[3,7-dimethyl-5-(trifluoromethyl)indol-1-yl]methyl]pyridine-2-carbonyl]piperidin-4-yl]acetate is COC(=O)CC1CCN(C(=O)c2ncc(Cl)c(Cn3cc(C)c4cc(C(F)(F)F)cc(C)c43)c2Cl)CC1.Cc1cn(Cc2c(Cl)cnc(C(=O)N3CCC(CC(=O)O)CC3)c2Cl)c2c(C)cc(C(F)(F)F)cc12.
What is the InChIKey of 2-[1-[3,5-dichloro-4-[[3,7-dimethyl-5-(trifluoromethyl)indol-1-yl]methyl]pyridine-2-carbonyl]piperidin-4-yl]acetic acid;methyl 2-[1-[3,5-dichloro-4-[[3,7-dimethyl-5-(trifluoromethyl)indol-1-yl]methyl]pyridine-2-carbonyl]piperidin-4-yl]acetate?
The InChIKey is RZHJXACXMADYBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26Cl2F3N3O3.C25H24Cl2F3N3O3/c1-14-8-17(26(29,30)31)10-18-15(2)12-34(24(14)18)13-19-20(27)11-32-23(22(19)28)25(36)33-6-4-16(5-7-33)9-21(35)37-3;1-13-7-16(25(28,29)30)9-17-14(2)11-33(23(13)17)12-18-19(26)10-31-22(21(18)27)24(36)32-5-3-15(4-6-32)8-20(34)35/h8,10-12,16H,4-7,9,13H2,1-3H3;7,9-11,15H,3-6,8,12H2,1-2H3,(H,34,35).
What are the key properties of 2-[1-[3,5-dichloro-4-[[3,7-dimethyl-5-(trifluoromethyl)indol-1-yl]methyl]pyridine-2-carbonyl]piperidin-4-yl]acetic acid;methyl 2-[1-[3,5-dichloro-4-[[3,7-dimethyl-5-(trifluoromethyl)indol-1-yl]methyl]pyridine-2-carbonyl]piperidin-4-yl]acetate?
2-[1-[3,5-dichloro-4-[[3,7-dimethyl-5-(trifluoromethyl)indol-1-yl]methyl]pyridine-2-carbonyl]piperidin-4-yl]acetic acid;methyl 2-[1-[3,5-dichloro-4-[[3,7-dimethyl-5-(trifluoromethyl)indol-1-yl]methyl]pyridine-2-carbonyl]piperidin-4-yl]acetate has a molecular weight of 1098.80 g/mol, XLogP of 12.80, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3,5-dichloro-4-[[3,7-dimethyl-5-(trifluoromethyl)indol-1-yl]methyl]pyridine-2-carbonyl]piperidin-4-yl]acetic acid;methyl 2-[1-[3,5-dichloro-4-[[3,7-dimethyl-5-(trifluoromethyl)indol-1-yl]methyl]pyridine-2-carbonyl]piperidin-4-yl]acetate is sourced from PubChem (CID 160770875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).