4,4,4-trifluorobutyl 2-amino-2-[2-[2-(2-pyridin-2-ylethylcarbamoyl)phenyl]phenyl]acetate

C26H26F3N3O3 — CID 67318520

IUPAC4,4,4-trifluorobutyl 2-amino-2-[2-[2-(2-pyridin-2-ylethylcarbamoyl)phenyl]phenyl]acetate
SMILESNC(C(=O)OCCCC(F)(F)F)c1ccccc1-c1ccccc1C(=O)NCCc1ccccn1
InChIInChI=1S/C26H26F3N3O3/c27-26(28,29)14-7-17-35-25(34)23(30)21-11-3-1-9-19(21)20-10-2-4-12-22(20)24(33)32-16-13-18-8-5-6-15-31-18/h1-6,8-12,15,23H,7,13-14,16-17,30H2,(H,32,33)
InChIKeyGQNXAUZMBMDEJO-UHFFFAOYSA-N
MW485.51 g/mol
LogP4.61
Rot. Bonds10

About 4,4,4-trifluorobutyl 2-amino-2-[2-[2-(2-pyridin-2-ylethylcarbamoyl)phenyl]phenyl]acetate

4,4,4-trifluorobutyl 2-amino-2-[2-[2-(2-pyridin-2-ylethylcarbamoyl)phenyl]phenyl]acetate (PubChem CID 67318520) has the molecular formula C26H26F3N3O3 and a molecular weight of 485.51 g/mol. Its IUPAC name is 4,4,4-trifluorobutyl 2-amino-2-[2-[2-(2-pyridin-2-ylethylcarbamoyl)phenyl]phenyl]acetate.

Molecular Properties

Compound Name4,4,4-trifluorobutyl 2-amino-2-[2-[2-(2-pyridin-2-ylethylcarbamoyl)phenyl]phenyl]acetate
PubChem CID67318520
Molecular FormulaC26H26F3N3O3
Molecular Weight485.51 g/mol
Exact Mass485.19
IUPAC Name4,4,4-trifluorobutyl 2-amino-2-[2-[2-(2-pyridin-2-ylethylcarbamoyl)phenyl]phenyl]acetate
SMILESNC(C(=O)OCCCC(F)(F)F)c1ccccc1-c1ccccc1C(=O)NCCc1ccccn1
InChIInChI=1S/C26H26F3N3O3/c27-26(28,29)14-7-17-35-25(34)23(30)21-11-3-1-9-19(21)20-10-2-4-12-22(20)24(33)32-16-13-18-8-5-6-15-31-18/h1-6,8-12,15,23H,7,13-14,16-17,30H2,(H,32,33)
InChIKeyGQNXAUZMBMDEJO-UHFFFAOYSA-N
XLogP4.61
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.51
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluorobutyl 2-amino-2-[2-[2-(2-pyridin-2-ylethylcarbamoyl)phenyl]phenyl]acetate?
The IUPAC name of 4,4,4-trifluorobutyl 2-amino-2-[2-[2-(2-pyridin-2-ylethylcarbamoyl)phenyl]phenyl]acetate (CID 67318520) is 4,4,4-trifluorobutyl 2-amino-2-[2-[2-(2-pyridin-2-ylethylcarbamoyl)phenyl]phenyl]acetate.
What is the SMILES notation for 4,4,4-trifluorobutyl 2-amino-2-[2-[2-(2-pyridin-2-ylethylcarbamoyl)phenyl]phenyl]acetate?
The canonical SMILES for 4,4,4-trifluorobutyl 2-amino-2-[2-[2-(2-pyridin-2-ylethylcarbamoyl)phenyl]phenyl]acetate is NC(C(=O)OCCCC(F)(F)F)c1ccccc1-c1ccccc1C(=O)NCCc1ccccn1.
What is the InChIKey of 4,4,4-trifluorobutyl 2-amino-2-[2-[2-(2-pyridin-2-ylethylcarbamoyl)phenyl]phenyl]acetate?
The InChIKey is GQNXAUZMBMDEJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N3O3/c27-26(28,29)14-7-17-35-25(34)23(30)21-11-3-1-9-19(21)20-10-2-4-12-22(20)24(33)32-16-13-18-8-5-6-15-31-18/h1-6,8-12,15,23H,7,13-14,16-17,30H2,(H,32,33).
What are the key properties of 4,4,4-trifluorobutyl 2-amino-2-[2-[2-(2-pyridin-2-ylethylcarbamoyl)phenyl]phenyl]acetate?
4,4,4-trifluorobutyl 2-amino-2-[2-[2-(2-pyridin-2-ylethylcarbamoyl)phenyl]phenyl]acetate has a molecular weight of 485.51 g/mol, XLogP of 4.61, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluorobutyl 2-amino-2-[2-[2-(2-pyridin-2-ylethylcarbamoyl)phenyl]phenyl]acetate is sourced from PubChem (CID 67318520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).