2-[[2-[[6-benzyl-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]acetic acid

C18H14F3N3O3S — CID 1006284

IUPAC2-[[2-[[6-benzyl-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]acetic acid
SMILESN#Cc1c(C(F)(F)F)cc(Cc2ccccc2)nc1SCC(=O)NCC(=O)O
InChIInChI=1S/C18H14F3N3O3S/c19-18(20,21)14-7-12(6-11-4-2-1-3-5-11)24-17(13(14)8-22)28-10-15(25)23-9-16(26)27/h1-5,7H,6,9-10H2,(H,23,25)(H,26,27)
InChIKeyNWSNODSFFBHQOR-UHFFFAOYSA-N
MW409.39 g/mol
LogP2.86
Rot. Bonds7

About 2-[[2-[[6-benzyl-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]acetic acid

2-[[2-[[6-benzyl-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]acetic acid (PubChem CID 1006284) has the molecular formula C18H14F3N3O3S and a molecular weight of 409.39 g/mol. Its IUPAC name is 2-[[2-[[6-benzyl-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[[6-benzyl-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]acetic acid
PubChem CID1006284
Molecular FormulaC18H14F3N3O3S
Molecular Weight409.39 g/mol
Exact Mass409.07
IUPAC Name2-[[2-[[6-benzyl-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]acetic acid
SMILESN#Cc1c(C(F)(F)F)cc(Cc2ccccc2)nc1SCC(=O)NCC(=O)O
InChIInChI=1S/C18H14F3N3O3S/c19-18(20,21)14-7-12(6-11-4-2-1-3-5-11)24-17(13(14)8-22)28-10-15(25)23-9-16(26)27/h1-5,7H,6,9-10H2,(H,23,25)(H,26,27)
InChIKeyNWSNODSFFBHQOR-UHFFFAOYSA-N
XLogP2.86
TPSA103.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.39
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[2-[[6-benzyl-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[6-benzyl-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]acetic acid?
The IUPAC name of 2-[[2-[[6-benzyl-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]acetic acid (CID 1006284) is 2-[[2-[[6-benzyl-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[[6-benzyl-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[[6-benzyl-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]acetic acid is N#Cc1c(C(F)(F)F)cc(Cc2ccccc2)nc1SCC(=O)NCC(=O)O.
What is the InChIKey of 2-[[2-[[6-benzyl-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]acetic acid?
The InChIKey is NWSNODSFFBHQOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N3O3S/c19-18(20,21)14-7-12(6-11-4-2-1-3-5-11)24-17(13(14)8-22)28-10-15(25)23-9-16(26)27/h1-5,7H,6,9-10H2,(H,23,25)(H,26,27).
What are the key properties of 2-[[2-[[6-benzyl-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]acetic acid?
2-[[2-[[6-benzyl-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]acetic acid has a molecular weight of 409.39 g/mol, XLogP of 2.86, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[6-benzyl-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]acetic acid is sourced from PubChem (CID 1006284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).