4-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-5,5-diphenylpentanoic acid

C27H23F6NO3 — CID 21310523

IUPAC4-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-5,5-diphenylpentanoic acid
SMILESCN(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCC(=O)O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H23F6NO3/c1-34(25(37)19-14-20(26(28,29)30)16-21(15-19)27(31,32)33)22(12-13-23(35)36)24(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-11,14-16,22,24H,12-13H2,1H3,(H,35,36)
InChIKeySLBJHSJTBTWZLQ-UHFFFAOYSA-N
MW523.47 g/mol
LogP6.86
Rot. Bonds8

About 4-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-5,5-diphenylpentanoic acid

4-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-5,5-diphenylpentanoic acid (PubChem CID 21310523) has the molecular formula C27H23F6NO3 and a molecular weight of 523.47 g/mol. Its IUPAC name is 4-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-5,5-diphenylpentanoic acid.

Molecular Properties

Compound Name4-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-5,5-diphenylpentanoic acid
PubChem CID21310523
Molecular FormulaC27H23F6NO3
Molecular Weight523.47 g/mol
Exact Mass523.16
IUPAC Name4-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-5,5-diphenylpentanoic acid
SMILESCN(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCC(=O)O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H23F6NO3/c1-34(25(37)19-14-20(26(28,29)30)16-21(15-19)27(31,32)33)22(12-13-23(35)36)24(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-11,14-16,22,24H,12-13H2,1H3,(H,35,36)
InChIKeySLBJHSJTBTWZLQ-UHFFFAOYSA-N
XLogP6.86
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.47
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-5,5-diphenylpentanoic acid?
The IUPAC name of 4-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-5,5-diphenylpentanoic acid (CID 21310523) is 4-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-5,5-diphenylpentanoic acid.
What is the SMILES notation for 4-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-5,5-diphenylpentanoic acid?
The canonical SMILES for 4-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-5,5-diphenylpentanoic acid is CN(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCC(=O)O)C(c1ccccc1)c1ccccc1.
What is the InChIKey of 4-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-5,5-diphenylpentanoic acid?
The InChIKey is SLBJHSJTBTWZLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F6NO3/c1-34(25(37)19-14-20(26(28,29)30)16-21(15-19)27(31,32)33)22(12-13-23(35)36)24(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-11,14-16,22,24H,12-13H2,1H3,(H,35,36).
What are the key properties of 4-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-5,5-diphenylpentanoic acid?
4-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-5,5-diphenylpentanoic acid has a molecular weight of 523.47 g/mol, XLogP of 6.86, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-5,5-diphenylpentanoic acid is sourced from PubChem (CID 21310523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).