[3,3,3-trifluoro-2-[(2-phenyl-1-benzofuran-6-yl)sulfanylmethyl]propyl] 3,5-diamino-2,2,5-trimethylhexanoate

C27H33F3N2O3S — CID 155265558

IUPAC[3,3,3-trifluoro-2-[(2-phenyl-1-benzofuran-6-yl)sulfanylmethyl]propyl] 3,5-diamino-2,2,5-trimethylhexanoate
SMILESCC(C)(N)CC(N)C(C)(C)C(=O)OCC(CSc1ccc2cc(-c3ccccc3)oc2c1)C(F)(F)F
InChIInChI=1S/C27H33F3N2O3S/c1-25(2,32)14-23(31)26(3,4)24(33)34-15-19(27(28,29)30)16-36-20-11-10-18-12-21(35-22(18)13-20)17-8-6-5-7-9-17/h5-13,19,23H,14-16,31-32H2,1-4H3
InChIKeyZIOXSUGQNHJWJG-UHFFFAOYSA-N
MW522.63 g/mol
LogP6.39
Rot. Bonds10

About [3,3,3-trifluoro-2-[(2-phenyl-1-benzofuran-6-yl)sulfanylmethyl]propyl] 3,5-diamino-2,2,5-trimethylhexanoate

[3,3,3-trifluoro-2-[(2-phenyl-1-benzofuran-6-yl)sulfanylmethyl]propyl] 3,5-diamino-2,2,5-trimethylhexanoate (PubChem CID 155265558) has the molecular formula C27H33F3N2O3S and a molecular weight of 522.63 g/mol. Its IUPAC name is [3,3,3-trifluoro-2-[(2-phenyl-1-benzofuran-6-yl)sulfanylmethyl]propyl] 3,5-diamino-2,2,5-trimethylhexanoate.

Molecular Properties

Compound Name[3,3,3-trifluoro-2-[(2-phenyl-1-benzofuran-6-yl)sulfanylmethyl]propyl] 3,5-diamino-2,2,5-trimethylhexanoate
PubChem CID155265558
Molecular FormulaC27H33F3N2O3S
Molecular Weight522.63 g/mol
Exact Mass522.22
IUPAC Name[3,3,3-trifluoro-2-[(2-phenyl-1-benzofuran-6-yl)sulfanylmethyl]propyl] 3,5-diamino-2,2,5-trimethylhexanoate
SMILESCC(C)(N)CC(N)C(C)(C)C(=O)OCC(CSc1ccc2cc(-c3ccccc3)oc2c1)C(F)(F)F
InChIInChI=1S/C27H33F3N2O3S/c1-25(2,32)14-23(31)26(3,4)24(33)34-15-19(27(28,29)30)16-36-20-11-10-18-12-21(35-22(18)13-20)17-8-6-5-7-9-17/h5-13,19,23H,14-16,31-32H2,1-4H3
InChIKeyZIOXSUGQNHJWJG-UHFFFAOYSA-N
XLogP6.39
TPSA91.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.63
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3,3,3-trifluoro-2-[(2-phenyl-1-benzofuran-6-yl)sulfanylmethyl]propyl] 3,5-diamino-2,2,5-trimethylhexanoate?
The IUPAC name of [3,3,3-trifluoro-2-[(2-phenyl-1-benzofuran-6-yl)sulfanylmethyl]propyl] 3,5-diamino-2,2,5-trimethylhexanoate (CID 155265558) is [3,3,3-trifluoro-2-[(2-phenyl-1-benzofuran-6-yl)sulfanylmethyl]propyl] 3,5-diamino-2,2,5-trimethylhexanoate.
What is the SMILES notation for [3,3,3-trifluoro-2-[(2-phenyl-1-benzofuran-6-yl)sulfanylmethyl]propyl] 3,5-diamino-2,2,5-trimethylhexanoate?
The canonical SMILES for [3,3,3-trifluoro-2-[(2-phenyl-1-benzofuran-6-yl)sulfanylmethyl]propyl] 3,5-diamino-2,2,5-trimethylhexanoate is CC(C)(N)CC(N)C(C)(C)C(=O)OCC(CSc1ccc2cc(-c3ccccc3)oc2c1)C(F)(F)F.
What is the InChIKey of [3,3,3-trifluoro-2-[(2-phenyl-1-benzofuran-6-yl)sulfanylmethyl]propyl] 3,5-diamino-2,2,5-trimethylhexanoate?
The InChIKey is ZIOXSUGQNHJWJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F3N2O3S/c1-25(2,32)14-23(31)26(3,4)24(33)34-15-19(27(28,29)30)16-36-20-11-10-18-12-21(35-22(18)13-20)17-8-6-5-7-9-17/h5-13,19,23H,14-16,31-32H2,1-4H3.
What are the key properties of [3,3,3-trifluoro-2-[(2-phenyl-1-benzofuran-6-yl)sulfanylmethyl]propyl] 3,5-diamino-2,2,5-trimethylhexanoate?
[3,3,3-trifluoro-2-[(2-phenyl-1-benzofuran-6-yl)sulfanylmethyl]propyl] 3,5-diamino-2,2,5-trimethylhexanoate has a molecular weight of 522.63 g/mol, XLogP of 6.39, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3,3,3-trifluoro-2-[(2-phenyl-1-benzofuran-6-yl)sulfanylmethyl]propyl] 3,5-diamino-2,2,5-trimethylhexanoate is sourced from PubChem (CID 155265558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).