3-[[4-[[4-(cyclohexen-1-yl)-N-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]anilino]methyl]benzoyl]amino]propanoic acid

C33H30F3N3O4S — CID 22496365

IUPAC3-[[4-[[4-(cyclohexen-1-yl)-N-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]anilino]methyl]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(CN(c2ccc(C3=CCCCC3)cc2)c2nc(-c3ccc(OC(F)(F)F)cc3)cs2)cc1
InChIInChI=1S/C33H30F3N3O4S/c34-33(35,36)43-28-16-12-25(13-17-28)29-21-44-32(38-29)39(27-14-10-24(11-15-27)23-4-2-1-3-5-23)20-22-6-8-26(9-7-22)31(42)37-19-18-30(40)41/h4,6-17,21H,1-3,5,18-20H2,(H,37,42)(H,40,41)
InChIKeyOUZOYODGROMRMW-UHFFFAOYSA-N
MW621.68 g/mol
LogP8.21
Rot. Bonds11

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

3-[[4-[[4-(cyclohexen-1-yl)-N-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]anilino]methyl]benzoyl]amino]propanoic acid (PubChem CID 22496365) has the molecular formula C33H30F3N3O4S and a molecular weight of 621.68 g/mol. Its IUPAC name is 3-[[4-[[4-(cyclohexen-1-yl)-N-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]anilino]methyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[[4-(cyclohexen-1-yl)-N-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]anilino]methyl]benzoyl]amino]propanoic acid
PubChem CID22496365
Molecular FormulaC33H30F3N3O4S
Molecular Weight621.68 g/mol
Exact Mass621.19
IUPAC Name3-[[4-[[4-(cyclohexen-1-yl)-N-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]anilino]methyl]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(CN(c2ccc(C3=CCCCC3)cc2)c2nc(-c3ccc(OC(F)(F)F)cc3)cs2)cc1
InChIInChI=1S/C33H30F3N3O4S/c34-33(35,36)43-28-16-12-25(13-17-28)29-21-44-32(38-29)39(27-14-10-24(11-15-27)23-4-2-1-3-5-23)20-22-6-8-26(9-7-22)31(42)37-19-18-30(40)41/h4,6-17,21H,1-3,5,18-20H2,(H,37,42)(H,40,41)
InChIKeyOUZOYODGROMRMW-UHFFFAOYSA-N
XLogP8.21
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.68
LogP ≤ 58.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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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, 26
CID 20776096
Aminothiazole, 4
CID 22496371
Aminothiazole, 20
CID 22496441
Aminothiazole, 8
CID 22496445
Aminothiazole, 6
CID 22496449
4-[[4-(4-Methoxyphenyl)-5-methyl-1,3-thiazol-2-yl](propionyl)amino]benzoic acid
CID 1313486
4-{[4-(4-Methoxyphenyl)-1,3-thiazol-2-YL]amino}benzoic acid
CID 768039
N-[4-[2-[[(Z)-2-(4-hydroxyphenyl)ethenyl]amino]-1,3-thiazol-4-yl]phenyl]benzamide
CID 162659420
(2R)-1-(3-fluorobenzoyl)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 53347919

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[4-(cyclohexen-1-yl)-N-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]anilino]methyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[[4-(cyclohexen-1-yl)-N-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]anilino]methyl]benzoyl]amino]propanoic acid (CID 22496365) is 3-[[4-[[4-(cyclohexen-1-yl)-N-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]anilino]methyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[[4-(cyclohexen-1-yl)-N-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]anilino]methyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[[4-(cyclohexen-1-yl)-N-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]anilino]methyl]benzoyl]amino]propanoic acid is O=C(O)CCNC(=O)c1ccc(CN(c2ccc(C3=CCCCC3)cc2)c2nc(-c3ccc(OC(F)(F)F)cc3)cs2)cc1.
What is the InChIKey of 3-[[4-[[4-(cyclohexen-1-yl)-N-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]anilino]methyl]benzoyl]amino]propanoic acid?
The InChIKey is OUZOYODGROMRMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30F3N3O4S/c34-33(35,36)43-28-16-12-25(13-17-28)29-21-44-32(38-29)39(27-14-10-24(11-15-27)23-4-2-1-3-5-23)20-22-6-8-26(9-7-22)31(42)37-19-18-30(40)41/h4,6-17,21H,1-3,5,18-20H2,(H,37,42)(H,40,41).
What are the key properties of 3-[[4-[[4-(cyclohexen-1-yl)-N-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]anilino]methyl]benzoyl]amino]propanoic acid?
3-[[4-[[4-(cyclohexen-1-yl)-N-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]anilino]methyl]benzoyl]amino]propanoic acid has a molecular weight of 621.68 g/mol, XLogP of 8.21, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[4-(cyclohexen-1-yl)-N-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]anilino]methyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 22496365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).