3-[[4-[(4-cyclohexylphenyl)-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoylamino]methyl]benzoyl]amino]propanoic acid

C32H31F3N4O5S — CID 20637014

IUPAC3-[[4-[(4-cyclohexylphenyl)-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoylamino]methyl]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(C(NC(=O)Nc2nc3ccc(OC(F)(F)F)cc3s2)c2ccc(C3CCCCC3)cc2)cc1
InChIInChI=1S/C32H31F3N4O5S/c33-32(34,35)44-24-14-15-25-26(18-24)45-31(37-25)39-30(43)38-28(21-8-6-20(7-9-21)19-4-2-1-3-5-19)22-10-12-23(13-11-22)29(42)36-17-16-27(40)41/h6-15,18-19,28H,1-5,16-17H2,(H,36,42)(H,40,41)(H2,37,38,39,43)
InChIKeyFVCGGONVXBQNQU-UHFFFAOYSA-N
MW640.68 g/mol
LogP7.36
Rot. Bonds10

About 3-[[4-[(4-cyclohexylphenyl)-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoylamino]methyl]benzoyl]amino]propanoic acid

3-[[4-[(4-cyclohexylphenyl)-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoylamino]methyl]benzoyl]amino]propanoic acid (PubChem CID 20637014) has the molecular formula C32H31F3N4O5S and a molecular weight of 640.68 g/mol. Its IUPAC name is 3-[[4-[(4-cyclohexylphenyl)-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoylamino]methyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[(4-cyclohexylphenyl)-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoylamino]methyl]benzoyl]amino]propanoic acid
PubChem CID20637014
Molecular FormulaC32H31F3N4O5S
Molecular Weight640.68 g/mol
Exact Mass640.20
IUPAC Name3-[[4-[(4-cyclohexylphenyl)-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoylamino]methyl]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(C(NC(=O)Nc2nc3ccc(OC(F)(F)F)cc3s2)c2ccc(C3CCCCC3)cc2)cc1
InChIInChI=1S/C32H31F3N4O5S/c33-32(34,35)44-24-14-15-25-26(18-24)45-31(37-25)39-30(43)38-28(21-8-6-20(7-9-21)19-4-2-1-3-5-19)22-10-12-23(13-11-22)29(42)36-17-16-27(40)41/h6-15,18-19,28H,1-5,16-17H2,(H,36,42)(H,40,41)(H2,37,38,39,43)
InChIKeyFVCGGONVXBQNQU-UHFFFAOYSA-N
XLogP7.36
TPSA129.65 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.68
LogP ≤ 57.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[4-[[4-(cyclohexen-1-yl)phenyl]-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoylamino]methyl]benzoyl]amino]propanoic acid
CID 20636920
3-[[4-[(4-cyclohexylphenyl)-[[3-(trifluoromethyl)phenyl]carbamoylamino]methyl]benzoyl]amino]propanoic acid
CID 20636991
3-[[4-[[4-(cyclohexen-1-yl)phenyl]-[(5,7-dichloro-1,3-benzothiazol-2-yl)carbamoylamino]methyl]benzoyl]amino]propanoic acid;3-[[4-[[4-(cyclohexen-1-yl)phenyl]-[[5-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoylamino]methyl]benzoyl]amino]propanoic acid
CID 87417272
3-[[4-[3-[3,5-bis(trifluoromethyl)anilino]-2-[4-(cyclohexen-1-yl)phenyl]-3-oxopropyl]benzoyl]amino]propanoic acid;3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-oxo-3-[[5-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]propyl]benzoyl]amino]propanoic acid;3-[[4-[2-(4-cyclohexylphenyl)-3-oxo-3-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]propyl]benzoyl]amino]propanoic acid;3-[[4-[2-(4-cyclohexylphenyl)-3-oxo-3-[3-(trifluoromethyl)anilino]propyl]benzoyl]amino]propanoic acid
CID 159305423
3-[[4-[2-(4-cyclohexylphenyl)-3-oxo-3-[1-[4-(trifluoromethoxy)phenyl]ethylamino]propyl]benzoyl]amino]propanoic acid
CID 20742246
3-[[4-[(4-tert-butylphenyl)-[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]benzoyl]amino]propanoic acid
CID 22502308
3-[[4-[(4-cyclohexylphenyl)-[(3-iodophenyl)carbamoylamino]methyl]benzoyl]amino]propanoic acid
CID 20636975
3-[[4-[(4-cyclohexylphenyl)-[(3,4-dichlorophenyl)methylcarbamoylamino]methyl]benzoyl]amino]propanoic acid
CID 22502146
3-[[4-[3-[(5-bromo-1,3-benzothiazol-2-yl)amino]-2-(4-cyclohexylphenyl)-3-oxopropyl]benzoyl]amino]propanoic acid
CID 20742356
3-[[4-[(4-cyclohexylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]benzoyl]amino]propanoic acid
CID 22502054
3-[[4-[(4-butoxyphenyl)-[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]benzoyl]amino]propanoic acid
CID 22502058
3-[[4-[[N-[[6-bromo-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]propanoic acid
CID 10122861

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(4-cyclohexylphenyl)-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoylamino]methyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[(4-cyclohexylphenyl)-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoylamino]methyl]benzoyl]amino]propanoic acid (CID 20637014) is 3-[[4-[(4-cyclohexylphenyl)-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoylamino]methyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[(4-cyclohexylphenyl)-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoylamino]methyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[(4-cyclohexylphenyl)-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoylamino]methyl]benzoyl]amino]propanoic acid is O=C(O)CCNC(=O)c1ccc(C(NC(=O)Nc2nc3ccc(OC(F)(F)F)cc3s2)c2ccc(C3CCCCC3)cc2)cc1.
What is the InChIKey of 3-[[4-[(4-cyclohexylphenyl)-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoylamino]methyl]benzoyl]amino]propanoic acid?
The InChIKey is FVCGGONVXBQNQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F3N4O5S/c33-32(34,35)44-24-14-15-25-26(18-24)45-31(37-25)39-30(43)38-28(21-8-6-20(7-9-21)19-4-2-1-3-5-19)22-10-12-23(13-11-22)29(42)36-17-16-27(40)41/h6-15,18-19,28H,1-5,16-17H2,(H,36,42)(H,40,41)(H2,37,38,39,43).
What are the key properties of 3-[[4-[(4-cyclohexylphenyl)-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoylamino]methyl]benzoyl]amino]propanoic acid?
3-[[4-[(4-cyclohexylphenyl)-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoylamino]methyl]benzoyl]amino]propanoic acid has a molecular weight of 640.68 g/mol, XLogP of 7.36, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(4-cyclohexylphenyl)-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoylamino]methyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 20637014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).