3-[[[5-[4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carbonyl]amino]methyl]azetidine-1-carboxylic acid

About 3-[[[5-[4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carbonyl]amino]methyl]azetidine-1-carboxylic acid

3-[[[5-[4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carbonyl]amino]methyl]azetidine-1-carboxylic acid (PubChem CID 118640306) has the molecular formula C23H25F3N8O5S and a molecular weight of 582.57 g/mol. Its IUPAC name is 3-[[[5-[4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carbonyl]amino]methyl]azetidine-1-carboxylic acid.

Molecular Properties

Compound Name	3-[[[5-[4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carbonyl]amino]methyl]azetidine-1-carboxylic acid
PubChem CID	118640306
Molecular Formula	C23H25F3N8O5S
Molecular Weight	582.57 g/mol
Exact Mass	582.16
IUPAC Name	3-[[[5-[4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carbonyl]amino]methyl]azetidine-1-carboxylic acid
SMILES	O=C(NCc1cccc(OC(F)(F)F)c1)c1cn(CCCCc2nnc(C(=O)NCC3CN(C(=O)O)C3)s2)nn1
InChI	InChI=1S/C23H25F3N8O5S/c24-23(25,26)39-16-5-3-4-14(8-16)9-27-19(35)17-13-34(32-29-17)7-2-1-6-18-30-31-21(40-18)20(36)28-10-15-11-33(12-15)22(37)38/h3-5,8,13,15H,1-2,6-7,9-12H2,(H,27,35)(H,28,36)(H,37,38)
InChIKey	HSPBLYRVZJOSSR-UHFFFAOYSA-N
XLogP	2.32
TPSA	164.46 Å²
H-Bond Donors	3
H-Bond Acceptors	10
Rotatable Bonds	12
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.57
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-[[[5-[4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carbonyl]amino]methyl]azetidine-1-carboxylic acid?

The IUPAC name of 3-[[[5-[4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carbonyl]amino]methyl]azetidine-1-carboxylic acid (CID 118640306) is 3-[[[5-[4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carbonyl]amino]methyl]azetidine-1-carboxylic acid.

What is the SMILES notation for 3-[[[5-[4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carbonyl]amino]methyl]azetidine-1-carboxylic acid?

The canonical SMILES for 3-[[[5-[4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carbonyl]amino]methyl]azetidine-1-carboxylic acid is O=C(NCc1cccc(OC(F)(F)F)c1)c1cn(CCCCc2nnc(C(=O)NCC3CN(C(=O)O)C3)s2)nn1.

What is the InChIKey of 3-[[[5-[4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carbonyl]amino]methyl]azetidine-1-carboxylic acid?

The InChIKey is HSPBLYRVZJOSSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N8O5S/c24-23(25,26)39-16-5-3-4-14(8-16)9-27-19(35)17-13-34(32-29-17)7-2-1-6-18-30-31-21(40-18)20(36)28-10-15-11-33(12-15)22(37)38/h3-5,8,13,15H,1-2,6-7,9-12H2,(H,27,35)(H,28,36)(H,37,38).

What are the key properties of 3-[[[5-[4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carbonyl]amino]methyl]azetidine-1-carboxylic acid?

3-[[[5-[4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carbonyl]amino]methyl]azetidine-1-carboxylic acid has a molecular weight of 582.57 g/mol, XLogP of 2.32, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[[5-[4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carbonyl]amino]methyl]azetidine-1-carboxylic acid is sourced from PubChem (CID 118640306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).