3-[[4-[[5-methylhexan-2-yl-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid

C28H32F3N3O4S — CID 20775795

IUPAC3-[[4-[[5-methylhexan-2-yl-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid
SMILESCC(C)CCC(C)N(Cc1ccc(C(=O)NCCC(=O)O)cc1)c1nc(-c2ccc(OC(F)(F)F)cc2)cs1
InChIInChI=1S/C28H32F3N3O4S/c1-18(2)4-5-19(3)34(16-20-6-8-22(9-7-20)26(37)32-15-14-25(35)36)27-33-24(17-39-27)21-10-12-23(13-11-21)38-28(29,30)31/h6-13,17-19H,4-5,14-16H2,1-3H3,(H,32,37)(H,35,36)
InChIKeyWOWUNTLXADTHDR-UHFFFAOYSA-N
MW563.64 g/mol
LogP6.74
Rot. Bonds13

About 3-[[4-[[5-methylhexan-2-yl-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid

3-[[4-[[5-methylhexan-2-yl-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid (PubChem CID 20775795) has the molecular formula C28H32F3N3O4S and a molecular weight of 563.64 g/mol. Its IUPAC name is 3-[[4-[[5-methylhexan-2-yl-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[[5-methylhexan-2-yl-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid
PubChem CID20775795
Molecular FormulaC28H32F3N3O4S
Molecular Weight563.64 g/mol
Exact Mass563.21
IUPAC Name3-[[4-[[5-methylhexan-2-yl-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid
SMILESCC(C)CCC(C)N(Cc1ccc(C(=O)NCCC(=O)O)cc1)c1nc(-c2ccc(OC(F)(F)F)cc2)cs1
InChIInChI=1S/C28H32F3N3O4S/c1-18(2)4-5-19(3)34(16-20-6-8-22(9-7-20)26(37)32-15-14-25(35)36)27-33-24(17-39-27)21-10-12-23(13-11-21)38-28(29,30)31/h6-13,17-19H,4-5,14-16H2,1-3H3,(H,32,37)(H,35,36)
InChIKeyWOWUNTLXADTHDR-UHFFFAOYSA-N
XLogP6.74
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.64
LogP ≤ 56.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[[4-[[5-methylhexan-2-yl-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

3-[4-({(4-Chlorophenyl)-[4-(4-trifluoromethoxyphenyl)thiazol-2-yl]amino}methyl)benzoylamino]propionic acid
CID 10053886
Aminothiazole, 19
CID 10393937
Aminothiazole, 22
CID 20775791
Aminothiazole, 26
CID 20776096
Thiazole, 28
CID 22496358
Aminothiazole, 3
CID 22496365
Aminothiazole, 20
CID 22496441
Aminothiazole, 8
CID 22496445
Aminothiazole, 6
CID 22496449
N-[4-(4-methoxyphenyl)-2-thiazolyl]-N-(2-oxolanylmethyl)benzamide
CID 3170657
N-[4-(4-Methoxy-phenyl)-thiazol-2-yl]-4-methyl-N-(tetrahydro-furan-2-ylmethyl)-benzamide
CID 3170664
2-Fluoro-N-(2-methoxy-ethyl)-N-[4-(4-methoxy-phenyl)-thiazol-2-yl]-benzamide
CID 3170702

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[5-methylhexan-2-yl-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[[5-methylhexan-2-yl-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid (CID 20775795) is 3-[[4-[[5-methylhexan-2-yl-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[[5-methylhexan-2-yl-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[[5-methylhexan-2-yl-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid is CC(C)CCC(C)N(Cc1ccc(C(=O)NCCC(=O)O)cc1)c1nc(-c2ccc(OC(F)(F)F)cc2)cs1.
What is the InChIKey of 3-[[4-[[5-methylhexan-2-yl-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid?
The InChIKey is WOWUNTLXADTHDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F3N3O4S/c1-18(2)4-5-19(3)34(16-20-6-8-22(9-7-20)26(37)32-15-14-25(35)36)27-33-24(17-39-27)21-10-12-23(13-11-21)38-28(29,30)31/h6-13,17-19H,4-5,14-16H2,1-3H3,(H,32,37)(H,35,36).
What are the key properties of 3-[[4-[[5-methylhexan-2-yl-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid?
3-[[4-[[5-methylhexan-2-yl-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid has a molecular weight of 563.64 g/mol, XLogP of 6.74, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[5-methylhexan-2-yl-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 20775795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).