3-[[2-(2,2-dimethylpropanoylamino)phenyl]sulfanylmethyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide

C27H27F3N2O3S — CID 10006764

IUPAC3-[[2-(2,2-dimethylpropanoylamino)phenyl]sulfanylmethyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide
SMILESCC(C)(C)C(=O)Nc1ccccc1SCc1cccc(C(=O)NCc2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C27H27F3N2O3S/c1-26(2,3)25(34)32-22-9-4-5-10-23(22)36-17-19-7-6-8-20(15-19)24(33)31-16-18-11-13-21(14-12-18)35-27(28,29)30/h4-15H,16-17H2,1-3H3,(H,31,33)(H,32,34)
InChIKeyLPGIUPWQGOENTE-UHFFFAOYSA-N
MW516.59 g/mol
LogP6.79
Rot. Bonds8

About 3-[[2-(2,2-dimethylpropanoylamino)phenyl]sulfanylmethyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide

3-[[2-(2,2-dimethylpropanoylamino)phenyl]sulfanylmethyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide (PubChem CID 10006764) has the molecular formula C27H27F3N2O3S and a molecular weight of 516.59 g/mol. Its IUPAC name is 3-[[2-(2,2-dimethylpropanoylamino)phenyl]sulfanylmethyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide.

Molecular Properties

Compound Name3-[[2-(2,2-dimethylpropanoylamino)phenyl]sulfanylmethyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide
PubChem CID10006764
Molecular FormulaC27H27F3N2O3S
Molecular Weight516.59 g/mol
Exact Mass516.17
IUPAC Name3-[[2-(2,2-dimethylpropanoylamino)phenyl]sulfanylmethyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide
SMILESCC(C)(C)C(=O)Nc1ccccc1SCc1cccc(C(=O)NCc2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C27H27F3N2O3S/c1-26(2,3)25(34)32-22-9-4-5-10-23(22)36-17-19-7-6-8-20(15-19)24(33)31-16-18-11-13-21(14-12-18)35-27(28,29)30/h4-15H,16-17H2,1-3H3,(H,31,33)(H,32,34)
InChIKeyLPGIUPWQGOENTE-UHFFFAOYSA-N
XLogP6.79
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.59
LogP ≤ 56.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2,2-dimethylpropanoylamino)phenyl]sulfanylmethyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide?
The IUPAC name of 3-[[2-(2,2-dimethylpropanoylamino)phenyl]sulfanylmethyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide (CID 10006764) is 3-[[2-(2,2-dimethylpropanoylamino)phenyl]sulfanylmethyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide.
What is the SMILES notation for 3-[[2-(2,2-dimethylpropanoylamino)phenyl]sulfanylmethyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide?
The canonical SMILES for 3-[[2-(2,2-dimethylpropanoylamino)phenyl]sulfanylmethyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide is CC(C)(C)C(=O)Nc1ccccc1SCc1cccc(C(=O)NCc2ccc(OC(F)(F)F)cc2)c1.
What is the InChIKey of 3-[[2-(2,2-dimethylpropanoylamino)phenyl]sulfanylmethyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide?
The InChIKey is LPGIUPWQGOENTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N2O3S/c1-26(2,3)25(34)32-22-9-4-5-10-23(22)36-17-19-7-6-8-20(15-19)24(33)31-16-18-11-13-21(14-12-18)35-27(28,29)30/h4-15H,16-17H2,1-3H3,(H,31,33)(H,32,34).
What are the key properties of 3-[[2-(2,2-dimethylpropanoylamino)phenyl]sulfanylmethyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide?
3-[[2-(2,2-dimethylpropanoylamino)phenyl]sulfanylmethyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide has a molecular weight of 516.59 g/mol, XLogP of 6.79, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2,2-dimethylpropanoylamino)phenyl]sulfanylmethyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide is sourced from PubChem (CID 10006764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).