2,3-bis[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-(morpholine-4-carbonyl)indol-1-yl]-N,N,N'-trimethylbutanediamide

C57H64Cl2F2N8O6 — CID 87727074

IUPAC2,3-bis[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-(morpholine-4-carbonyl)indol-1-yl]-N,N,N'-trimethylbutanediamide
SMILESCNC(=O)C(C(C(=O)N(C)C)n1c(C(=O)N2CCOCC2)c(CN2CCC(c3c(F)cccc3Cl)CC2)c2ccccc21)n1c(C(=O)N2CCOCC2)c(CN2CCC(c3c(F)cccc3Cl)CC2)c2ccccc21
InChIInChI=1S/C57H64Cl2F2N8O6/c1-62-54(70)52(68-46-16-6-4-10-38(46)40(50(68)56(72)66-26-30-74-31-27-66)34-64-22-18-36(19-23-64)48-42(58)12-8-14-44(48)60)53(55(71)63(2)3)69-47-17-7-5-11-39(47)41(51(69)57(73)67-28-32-75-33-29-67)35-65-24-20-37(21-25-65)49-43(59)13-9-15-45(49)61/h4-17,36-37,52-53H,18-35H2,1-3H3,(H,62,70)
InChIKeyJLYULUAVQBGSMZ-UHFFFAOYSA-N
MW1066.09 g/mol
LogP8.50
Rot. Bonds13

About 2,3-bis[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-(morpholine-4-carbonyl)indol-1-yl]-N,N,N'-trimethylbutanediamide

2,3-bis[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-(morpholine-4-carbonyl)indol-1-yl]-N,N,N'-trimethylbutanediamide (PubChem CID 87727074) has the molecular formula C57H64Cl2F2N8O6 and a molecular weight of 1066.09 g/mol. Its IUPAC name is 2,3-bis[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-(morpholine-4-carbonyl)indol-1-yl]-N,N,N'-trimethylbutanediamide.

Molecular Properties

Compound Name2,3-bis[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-(morpholine-4-carbonyl)indol-1-yl]-N,N,N'-trimethylbutanediamide
PubChem CID87727074
Molecular FormulaC57H64Cl2F2N8O6
Molecular Weight1066.09 g/mol
Exact Mass1064.43
IUPAC Name2,3-bis[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-(morpholine-4-carbonyl)indol-1-yl]-N,N,N'-trimethylbutanediamide
SMILESCNC(=O)C(C(C(=O)N(C)C)n1c(C(=O)N2CCOCC2)c(CN2CCC(c3c(F)cccc3Cl)CC2)c2ccccc21)n1c(C(=O)N2CCOCC2)c(CN2CCC(c3c(F)cccc3Cl)CC2)c2ccccc21
InChIInChI=1S/C57H64Cl2F2N8O6/c1-62-54(70)52(68-46-16-6-4-10-38(46)40(50(68)56(72)66-26-30-74-31-27-66)34-64-22-18-36(19-23-64)48-42(58)12-8-14-44(48)60)53(55(71)63(2)3)69-47-17-7-5-11-39(47)41(51(69)57(73)67-28-32-75-33-29-67)35-65-24-20-37(21-25-65)49-43(59)13-9-15-45(49)61/h4-17,36-37,52-53H,18-35H2,1-3H3,(H,62,70)
InChIKeyJLYULUAVQBGSMZ-UHFFFAOYSA-N
XLogP8.50
TPSA124.83 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001066.09
LogP ≤ 58.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2,3-bis[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-(morpholine-4-carbonyl)indol-1-yl]-N,N,N'-trimethylbutanediamide?
The IUPAC name of 2,3-bis[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-(morpholine-4-carbonyl)indol-1-yl]-N,N,N'-trimethylbutanediamide (CID 87727074) is 2,3-bis[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-(morpholine-4-carbonyl)indol-1-yl]-N,N,N'-trimethylbutanediamide.
What is the SMILES notation for 2,3-bis[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-(morpholine-4-carbonyl)indol-1-yl]-N,N,N'-trimethylbutanediamide?
The canonical SMILES for 2,3-bis[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-(morpholine-4-carbonyl)indol-1-yl]-N,N,N'-trimethylbutanediamide is CNC(=O)C(C(C(=O)N(C)C)n1c(C(=O)N2CCOCC2)c(CN2CCC(c3c(F)cccc3Cl)CC2)c2ccccc21)n1c(C(=O)N2CCOCC2)c(CN2CCC(c3c(F)cccc3Cl)CC2)c2ccccc21.
What is the InChIKey of 2,3-bis[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-(morpholine-4-carbonyl)indol-1-yl]-N,N,N'-trimethylbutanediamide?
The InChIKey is JLYULUAVQBGSMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H64Cl2F2N8O6/c1-62-54(70)52(68-46-16-6-4-10-38(46)40(50(68)56(72)66-26-30-74-31-27-66)34-64-22-18-36(19-23-64)48-42(58)12-8-14-44(48)60)53(55(71)63(2)3)69-47-17-7-5-11-39(47)41(51(69)57(73)67-28-32-75-33-29-67)35-65-24-20-37(21-25-65)49-43(59)13-9-15-45(49)61/h4-17,36-37,52-53H,18-35H2,1-3H3,(H,62,70).
What are the key properties of 2,3-bis[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-(morpholine-4-carbonyl)indol-1-yl]-N,N,N'-trimethylbutanediamide?
2,3-bis[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-(morpholine-4-carbonyl)indol-1-yl]-N,N,N'-trimethylbutanediamide has a molecular weight of 1066.09 g/mol, XLogP of 8.50, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-(morpholine-4-carbonyl)indol-1-yl]-N,N,N'-trimethylbutanediamide is sourced from PubChem (CID 87727074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).