3-[[4-[[4-cyclohexyl-N-[[7-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid

C32H31F3N4O5S — CID 20637071

IUPAC3-[[4-[[4-cyclohexyl-N-[[7-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(CN(C(=O)Nc2nc3cccc(OC(F)(F)F)c3s2)c2ccc(C3CCCCC3)cc2)cc1
InChIInChI=1S/C32H31F3N4O5S/c33-32(34,35)44-26-8-4-7-25-28(26)45-30(37-25)38-31(43)39(24-15-13-22(14-16-24)21-5-2-1-3-6-21)19-20-9-11-23(12-10-20)29(42)36-18-17-27(40)41/h4,7-16,21H,1-3,5-6,17-19H2,(H,36,42)(H,40,41)(H,37,38,43)
InChIKeyJHZMVALFXPXKHX-UHFFFAOYSA-N
MW640.68 g/mol
LogP7.69
Rot. Bonds10

About 3-[[4-[[4-cyclohexyl-N-[[7-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid

3-[[4-[[4-cyclohexyl-N-[[7-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid (PubChem CID 20637071) has the molecular formula C32H31F3N4O5S and a molecular weight of 640.68 g/mol. Its IUPAC name is 3-[[4-[[4-cyclohexyl-N-[[7-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[[4-cyclohexyl-N-[[7-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid
PubChem CID20637071
Molecular FormulaC32H31F3N4O5S
Molecular Weight640.68 g/mol
Exact Mass640.20
IUPAC Name3-[[4-[[4-cyclohexyl-N-[[7-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(CN(C(=O)Nc2nc3cccc(OC(F)(F)F)c3s2)c2ccc(C3CCCCC3)cc2)cc1
InChIInChI=1S/C32H31F3N4O5S/c33-32(34,35)44-26-8-4-7-25-28(26)45-30(37-25)38-31(43)39(24-15-13-22(14-16-24)21-5-2-1-3-6-21)19-20-9-11-23(12-10-20)29(42)36-18-17-27(40)41/h4,7-16,21H,1-3,5-6,17-19H2,(H,36,42)(H,40,41)(H,37,38,43)
InChIKeyJHZMVALFXPXKHX-UHFFFAOYSA-N
XLogP7.69
TPSA120.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.68
LogP ≤ 57.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[4-cyclohexyl-N-[[7-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[[4-cyclohexyl-N-[[7-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid (CID 20637071) is 3-[[4-[[4-cyclohexyl-N-[[7-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[[4-cyclohexyl-N-[[7-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[[4-cyclohexyl-N-[[7-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid is O=C(O)CCNC(=O)c1ccc(CN(C(=O)Nc2nc3cccc(OC(F)(F)F)c3s2)c2ccc(C3CCCCC3)cc2)cc1.
What is the InChIKey of 3-[[4-[[4-cyclohexyl-N-[[7-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid?
The InChIKey is JHZMVALFXPXKHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F3N4O5S/c33-32(34,35)44-26-8-4-7-25-28(26)45-30(37-25)38-31(43)39(24-15-13-22(14-16-24)21-5-2-1-3-6-21)19-20-9-11-23(12-10-20)29(42)36-18-17-27(40)41/h4,7-16,21H,1-3,5-6,17-19H2,(H,36,42)(H,40,41)(H,37,38,43).
What are the key properties of 3-[[4-[[4-cyclohexyl-N-[[7-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid?
3-[[4-[[4-cyclohexyl-N-[[7-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid has a molecular weight of 640.68 g/mol, XLogP of 7.69, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[4-cyclohexyl-N-[[7-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 20637071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).