3-[[4-[9H-fluoren-2-ylmethyl-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]amino]benzoyl]amino]propanoic acid

C34H26F3N3O4S — CID 20776096

IUPAC3-[[4-[9H-fluoren-2-ylmethyl-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]amino]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(N(Cc2ccc3c(c2)Cc2ccccc2-3)c2nc(-c3ccc(OC(F)(F)F)cc3)cs2)cc1
InChIInChI=1S/C34H26F3N3O4S/c35-34(36,37)44-27-12-8-22(9-13-27)30-20-45-33(39-30)40(26-10-6-23(7-11-26)32(43)38-16-15-31(41)42)19-21-5-14-29-25(17-21)18-24-3-1-2-4-28(24)29/h1-14,17,20H,15-16,18-19H2,(H,38,43)(H,41,42)
InChIKeyCTOLIBJXQJXWDY-UHFFFAOYSA-N
MW629.66 g/mol
LogP7.82
Rot. Bonds10

About 3-[[4-[9H-fluoren-2-ylmethyl-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]amino]benzoyl]amino]propanoic acid

3-[[4-[9H-fluoren-2-ylmethyl-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]amino]benzoyl]amino]propanoic acid (PubChem CID 20776096) has the molecular formula C34H26F3N3O4S and a molecular weight of 629.66 g/mol. Its IUPAC name is 3-[[4-[9H-fluoren-2-ylmethyl-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]amino]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[9H-fluoren-2-ylmethyl-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]amino]benzoyl]amino]propanoic acid
PubChem CID20776096
Molecular FormulaC34H26F3N3O4S
Molecular Weight629.66 g/mol
Exact Mass629.16
IUPAC Name3-[[4-[9H-fluoren-2-ylmethyl-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]amino]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(N(Cc2ccc3c(c2)Cc2ccccc2-3)c2nc(-c3ccc(OC(F)(F)F)cc3)cs2)cc1
InChIInChI=1S/C34H26F3N3O4S/c35-34(36,37)44-27-12-8-22(9-13-27)30-20-45-33(39-30)40(26-10-6-23(7-11-26)32(43)38-16-15-31(41)42)19-21-5-14-29-25(17-21)18-24-3-1-2-4-28(24)29/h1-14,17,20H,15-16,18-19H2,(H,38,43)(H,41,42)
InChIKeyCTOLIBJXQJXWDY-UHFFFAOYSA-N
XLogP7.82
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.66
LogP ≤ 57.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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, 25
CID 20776097
Aminothiazole, 3
CID 22496365
Aminothiazole, 20
CID 22496441
Aminothiazole, 8
CID 22496445
Aminothiazole, 6
CID 22496449
3-[[4-[(2-fluoro-N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]anilino)methyl]benzoyl]amino]propanoic acid
CID 11605839
3-[[4-[[4-(cyclohexen-1-yl)-N-[[7-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid
CID 20637045
3-[[4-[[4-cyclohexyl-N-[[7-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid
CID 20637071
3-[[4-[2-[4-(Cyclohexen-1-yl)phenyl]-3-oxo-3-[[5-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]propyl]benzoyl]amino]propanoic acid
CID 20742198

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[9H-fluoren-2-ylmethyl-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]amino]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[9H-fluoren-2-ylmethyl-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]amino]benzoyl]amino]propanoic acid (CID 20776096) is 3-[[4-[9H-fluoren-2-ylmethyl-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]amino]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[9H-fluoren-2-ylmethyl-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]amino]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[9H-fluoren-2-ylmethyl-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]amino]benzoyl]amino]propanoic acid is O=C(O)CCNC(=O)c1ccc(N(Cc2ccc3c(c2)Cc2ccccc2-3)c2nc(-c3ccc(OC(F)(F)F)cc3)cs2)cc1.
What is the InChIKey of 3-[[4-[9H-fluoren-2-ylmethyl-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]amino]benzoyl]amino]propanoic acid?
The InChIKey is CTOLIBJXQJXWDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26F3N3O4S/c35-34(36,37)44-27-12-8-22(9-13-27)30-20-45-33(39-30)40(26-10-6-23(7-11-26)32(43)38-16-15-31(41)42)19-21-5-14-29-25(17-21)18-24-3-1-2-4-28(24)29/h1-14,17,20H,15-16,18-19H2,(H,38,43)(H,41,42).
What are the key properties of 3-[[4-[9H-fluoren-2-ylmethyl-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]amino]benzoyl]amino]propanoic acid?
3-[[4-[9H-fluoren-2-ylmethyl-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]amino]benzoyl]amino]propanoic acid has a molecular weight of 629.66 g/mol, XLogP of 7.82, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[9H-fluoren-2-ylmethyl-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]amino]benzoyl]amino]propanoic acid is sourced from PubChem (CID 20776096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).