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

C33H30F3N3O3S — CID 22496371

IUPAC3-[[4-[[4-(cyclohexen-1-yl)-N-[4-[4-(trifluoromethyl)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(C(F)(F)F)cc3)cs2)cc1
InChIInChI=1S/C33H30F3N3O3S/c34-33(35,36)27-14-10-25(11-15-27)29-21-43-32(38-29)39(28-16-12-24(13-17-28)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)
InChIKeyBOPMXYXKSFCVIW-UHFFFAOYSA-N
MW605.68 g/mol
LogP8.33
Rot. Bonds10

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

3-[[4-[[4-(cyclohexen-1-yl)-N-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]anilino]methyl]benzoyl]amino]propanoic acid (PubChem CID 22496371) has the molecular formula C33H30F3N3O3S and a molecular weight of 605.68 g/mol. Its IUPAC name is 3-[[4-[[4-(cyclohexen-1-yl)-N-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]anilino]methyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[[4-(cyclohexen-1-yl)-N-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]anilino]methyl]benzoyl]amino]propanoic acid
PubChem CID22496371
Molecular FormulaC33H30F3N3O3S
Molecular Weight605.68 g/mol
Exact Mass605.20
IUPAC Name3-[[4-[[4-(cyclohexen-1-yl)-N-[4-[4-(trifluoromethyl)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(C(F)(F)F)cc3)cs2)cc1
InChIInChI=1S/C33H30F3N3O3S/c34-33(35,36)27-14-10-25(11-15-27)29-21-43-32(38-29)39(28-16-12-24(13-17-28)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)
InChIKeyBOPMXYXKSFCVIW-UHFFFAOYSA-N
XLogP8.33
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.68
LogP ≤ 58.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[4-(cyclohexen-1-yl)-N-[4-[4-(trifluoromethyl)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-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]anilino]methyl]benzoyl]amino]propanoic acid (CID 22496371) is 3-[[4-[[4-(cyclohexen-1-yl)-N-[4-[4-(trifluoromethyl)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-(trifluoromethyl)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-(trifluoromethyl)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(C(F)(F)F)cc3)cs2)cc1.
What is the InChIKey of 3-[[4-[[4-(cyclohexen-1-yl)-N-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]anilino]methyl]benzoyl]amino]propanoic acid?
The InChIKey is BOPMXYXKSFCVIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30F3N3O3S/c34-33(35,36)27-14-10-25(11-15-27)29-21-43-32(38-29)39(28-16-12-24(13-17-28)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-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]anilino]methyl]benzoyl]amino]propanoic acid?
3-[[4-[[4-(cyclohexen-1-yl)-N-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]anilino]methyl]benzoyl]amino]propanoic acid has a molecular weight of 605.68 g/mol, XLogP of 8.33, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[4-(cyclohexen-1-yl)-N-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]anilino]methyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 22496371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).