4-[(2-amino-1-cyclopentyl-2-oxoethyl)sulfanylmethyl]-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide

C23H25F3N2O2S — CID 162656053

IUPAC4-[(2-amino-1-cyclopentyl-2-oxoethyl)sulfanylmethyl]-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide
SMILESNC(=O)C(SCc1ccc(C(=O)NCc2ccccc2C(F)(F)F)cc1)C1CCCC1
InChIInChI=1S/C23H25F3N2O2S/c24-23(25,26)19-8-4-3-7-18(19)13-28-22(30)17-11-9-15(10-12-17)14-31-20(21(27)29)16-5-1-2-6-16/h3-4,7-12,16,20H,1-2,5-6,13-14H2,(H2,27,29)(H,28,30)
InChIKeyMEIXQZOQCFTWLM-UHFFFAOYSA-N
MW450.53 g/mol
LogP4.91
Rot. Bonds8

About 4-[(2-amino-1-cyclopentyl-2-oxoethyl)sulfanylmethyl]-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide

4-[(2-amino-1-cyclopentyl-2-oxoethyl)sulfanylmethyl]-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide (PubChem CID 162656053) has the molecular formula C23H25F3N2O2S and a molecular weight of 450.53 g/mol. Its IUPAC name is 4-[(2-amino-1-cyclopentyl-2-oxoethyl)sulfanylmethyl]-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide.

Molecular Properties

Compound Name4-[(2-amino-1-cyclopentyl-2-oxoethyl)sulfanylmethyl]-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide
PubChem CID162656053
Molecular FormulaC23H25F3N2O2S
Molecular Weight450.53 g/mol
Exact Mass450.16
IUPAC Name4-[(2-amino-1-cyclopentyl-2-oxoethyl)sulfanylmethyl]-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide
SMILESNC(=O)C(SCc1ccc(C(=O)NCc2ccccc2C(F)(F)F)cc1)C1CCCC1
InChIInChI=1S/C23H25F3N2O2S/c24-23(25,26)19-8-4-3-7-18(19)13-28-22(30)17-11-9-15(10-12-17)14-31-20(21(27)29)16-5-1-2-6-16/h3-4,7-12,16,20H,1-2,5-6,13-14H2,(H2,27,29)(H,28,30)
InChIKeyMEIXQZOQCFTWLM-UHFFFAOYSA-N
XLogP4.91
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.53
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-1-cyclopentyl-2-oxoethyl)sulfanylmethyl]-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide?
The IUPAC name of 4-[(2-amino-1-cyclopentyl-2-oxoethyl)sulfanylmethyl]-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide (CID 162656053) is 4-[(2-amino-1-cyclopentyl-2-oxoethyl)sulfanylmethyl]-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide.
What is the SMILES notation for 4-[(2-amino-1-cyclopentyl-2-oxoethyl)sulfanylmethyl]-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide?
The canonical SMILES for 4-[(2-amino-1-cyclopentyl-2-oxoethyl)sulfanylmethyl]-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide is NC(=O)C(SCc1ccc(C(=O)NCc2ccccc2C(F)(F)F)cc1)C1CCCC1.
What is the InChIKey of 4-[(2-amino-1-cyclopentyl-2-oxoethyl)sulfanylmethyl]-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide?
The InChIKey is MEIXQZOQCFTWLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N2O2S/c24-23(25,26)19-8-4-3-7-18(19)13-28-22(30)17-11-9-15(10-12-17)14-31-20(21(27)29)16-5-1-2-6-16/h3-4,7-12,16,20H,1-2,5-6,13-14H2,(H2,27,29)(H,28,30).
What are the key properties of 4-[(2-amino-1-cyclopentyl-2-oxoethyl)sulfanylmethyl]-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide?
4-[(2-amino-1-cyclopentyl-2-oxoethyl)sulfanylmethyl]-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide has a molecular weight of 450.53 g/mol, XLogP of 4.91, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-amino-1-cyclopentyl-2-oxoethyl)sulfanylmethyl]-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide is sourced from PubChem (CID 162656053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).