3-[(2-amino-1-cyclopentyl-2-oxoethyl)sulfanylmethyl]-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide

C23H25F3N2O2S — CID 162666700

IUPAC3-[(2-amino-1-cyclopentyl-2-oxoethyl)sulfanylmethyl]-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide
SMILESNC(=O)C(SCc1cccc(C(=O)NCc2ccccc2C(F)(F)F)c1)C1CCCC1
InChIInChI=1S/C23H25F3N2O2S/c24-23(25,26)19-11-4-3-9-18(19)13-28-22(30)17-10-5-6-15(12-17)14-31-20(21(27)29)16-7-1-2-8-16/h3-6,9-12,16,20H,1-2,7-8,13-14H2,(H2,27,29)(H,28,30)
InChIKeyJHCPICFQTWLGKE-UHFFFAOYSA-N
MW450.53 g/mol
LogP4.91
Rot. Bonds8

About 3-[(2-amino-1-cyclopentyl-2-oxoethyl)sulfanylmethyl]-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide

3-[(2-amino-1-cyclopentyl-2-oxoethyl)sulfanylmethyl]-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide (PubChem CID 162666700) has the molecular formula C23H25F3N2O2S and a molecular weight of 450.53 g/mol. Its IUPAC name is 3-[(2-amino-1-cyclopentyl-2-oxoethyl)sulfanylmethyl]-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide.

Molecular Properties

Compound Name3-[(2-amino-1-cyclopentyl-2-oxoethyl)sulfanylmethyl]-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide
PubChem CID162666700
Molecular FormulaC23H25F3N2O2S
Molecular Weight450.53 g/mol
Exact Mass450.16
IUPAC Name3-[(2-amino-1-cyclopentyl-2-oxoethyl)sulfanylmethyl]-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide
SMILESNC(=O)C(SCc1cccc(C(=O)NCc2ccccc2C(F)(F)F)c1)C1CCCC1
InChIInChI=1S/C23H25F3N2O2S/c24-23(25,26)19-11-4-3-9-18(19)13-28-22(30)17-10-5-6-15(12-17)14-31-20(21(27)29)16-7-1-2-8-16/h3-6,9-12,16,20H,1-2,7-8,13-14H2,(H2,27,29)(H,28,30)
InChIKeyJHCPICFQTWLGKE-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 3-[(2-amino-1-cyclopentyl-2-oxoethyl)sulfanylmethyl]-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide?
The IUPAC name of 3-[(2-amino-1-cyclopentyl-2-oxoethyl)sulfanylmethyl]-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide (CID 162666700) is 3-[(2-amino-1-cyclopentyl-2-oxoethyl)sulfanylmethyl]-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide.
What is the SMILES notation for 3-[(2-amino-1-cyclopentyl-2-oxoethyl)sulfanylmethyl]-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide?
The canonical SMILES for 3-[(2-amino-1-cyclopentyl-2-oxoethyl)sulfanylmethyl]-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide is NC(=O)C(SCc1cccc(C(=O)NCc2ccccc2C(F)(F)F)c1)C1CCCC1.
What is the InChIKey of 3-[(2-amino-1-cyclopentyl-2-oxoethyl)sulfanylmethyl]-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide?
The InChIKey is JHCPICFQTWLGKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N2O2S/c24-23(25,26)19-11-4-3-9-18(19)13-28-22(30)17-10-5-6-15(12-17)14-31-20(21(27)29)16-7-1-2-8-16/h3-6,9-12,16,20H,1-2,7-8,13-14H2,(H2,27,29)(H,28,30).
What are the key properties of 3-[(2-amino-1-cyclopentyl-2-oxoethyl)sulfanylmethyl]-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide?
3-[(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 3-[(2-amino-1-cyclopentyl-2-oxoethyl)sulfanylmethyl]-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide is sourced from PubChem (CID 162666700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).