N-butan-2-yl-N'-(2-hydroxyethyl)-2,4-bis[5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]pentanediamide

C45H42F6N4O9 — CID 87893469

IUPACN-butan-2-yl-N'-(2-hydroxyethyl)-2,4-bis[5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]pentanediamide
SMILESCCC(C)NC(=O)C(CC(C(=O)NCCO)c1c(C)n(C(=O)c2ccc(OC(F)(F)F)cc2)c2ccc(O)cc12)c1c(C)n(C(=O)c2ccc(OC(F)(F)F)cc2)c2ccc(O)cc12
InChIInChI=1S/C45H42F6N4O9/c1-5-23(2)53-41(60)35(39-25(4)55(37-17-11-29(58)21-33(37)39)43(62)27-8-14-31(15-9-27)64-45(49,50)51)22-34(40(59)52-18-19-56)38-24(3)54(36-16-10-28(57)20-32(36)38)42(61)26-6-12-30(13-7-26)63-44(46,47)48/h6-17,20-21,23,34-35,56-58H,5,18-19,22H2,1-4H3,(H,52,59)(H,53,60)
InChIKeyDDEINKZMLCDQSE-UHFFFAOYSA-N
MW896.84 g/mol
LogP8.08
Rot. Bonds14

About N-butan-2-yl-N'-(2-hydroxyethyl)-2,4-bis[5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]pentanediamide

N-butan-2-yl-N'-(2-hydroxyethyl)-2,4-bis[5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]pentanediamide (PubChem CID 87893469) has the molecular formula C45H42F6N4O9 and a molecular weight of 896.84 g/mol. Its IUPAC name is N-butan-2-yl-N'-(2-hydroxyethyl)-2,4-bis[5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]pentanediamide.

Molecular Properties

Compound NameN-butan-2-yl-N'-(2-hydroxyethyl)-2,4-bis[5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]pentanediamide
PubChem CID87893469
Molecular FormulaC45H42F6N4O9
Molecular Weight896.84 g/mol
Exact Mass896.29
IUPAC NameN-butan-2-yl-N'-(2-hydroxyethyl)-2,4-bis[5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]pentanediamide
SMILESCCC(C)NC(=O)C(CC(C(=O)NCCO)c1c(C)n(C(=O)c2ccc(OC(F)(F)F)cc2)c2ccc(O)cc12)c1c(C)n(C(=O)c2ccc(OC(F)(F)F)cc2)c2ccc(O)cc12
InChIInChI=1S/C45H42F6N4O9/c1-5-23(2)53-41(60)35(39-25(4)55(37-17-11-29(58)21-33(37)39)43(62)27-8-14-31(15-9-27)64-45(49,50)51)22-34(40(59)52-18-19-56)38-24(3)54(36-16-10-28(57)20-32(36)38)42(61)26-6-12-30(13-7-26)63-44(46,47)48/h6-17,20-21,23,34-35,56-58H,5,18-19,22H2,1-4H3,(H,52,59)(H,53,60)
InChIKeyDDEINKZMLCDQSE-UHFFFAOYSA-N
XLogP8.08
TPSA181.35 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500896.84
LogP ≤ 58.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-N'-(2-hydroxyethyl)-2,4-bis[5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]pentanediamide?
The IUPAC name of N-butan-2-yl-N'-(2-hydroxyethyl)-2,4-bis[5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]pentanediamide (CID 87893469) is N-butan-2-yl-N'-(2-hydroxyethyl)-2,4-bis[5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]pentanediamide.
What is the SMILES notation for N-butan-2-yl-N'-(2-hydroxyethyl)-2,4-bis[5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]pentanediamide?
The canonical SMILES for N-butan-2-yl-N'-(2-hydroxyethyl)-2,4-bis[5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]pentanediamide is CCC(C)NC(=O)C(CC(C(=O)NCCO)c1c(C)n(C(=O)c2ccc(OC(F)(F)F)cc2)c2ccc(O)cc12)c1c(C)n(C(=O)c2ccc(OC(F)(F)F)cc2)c2ccc(O)cc12.
What is the InChIKey of N-butan-2-yl-N'-(2-hydroxyethyl)-2,4-bis[5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]pentanediamide?
The InChIKey is DDEINKZMLCDQSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H42F6N4O9/c1-5-23(2)53-41(60)35(39-25(4)55(37-17-11-29(58)21-33(37)39)43(62)27-8-14-31(15-9-27)64-45(49,50)51)22-34(40(59)52-18-19-56)38-24(3)54(36-16-10-28(57)20-32(36)38)42(61)26-6-12-30(13-7-26)63-44(46,47)48/h6-17,20-21,23,34-35,56-58H,5,18-19,22H2,1-4H3,(H,52,59)(H,53,60).
What are the key properties of N-butan-2-yl-N'-(2-hydroxyethyl)-2,4-bis[5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]pentanediamide?
N-butan-2-yl-N'-(2-hydroxyethyl)-2,4-bis[5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]pentanediamide has a molecular weight of 896.84 g/mol, XLogP of 8.08, 14 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-N'-(2-hydroxyethyl)-2,4-bis[5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]pentanediamide is sourced from PubChem (CID 87893469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).