3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-(trifluoromethylsulfanyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid

C31H30F3N3O4S — CID 23549592

IUPAC3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-(trifluoromethylsulfanyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(CN(C(=O)Nc2cccc(SC(F)(F)F)c2)c2ccc(C3=CCCCC3)cc2)cc1
InChIInChI=1S/C31H30F3N3O4S/c32-31(33,34)42-27-8-4-7-25(19-27)36-30(41)37(26-15-13-23(14-16-26)22-5-2-1-3-6-22)20-21-9-11-24(12-10-21)29(40)35-18-17-28(38)39/h4-5,7-16,19H,1-3,6,17-18,20H2,(H,35,40)(H,36,41)(H,38,39)
InChIKeyGPSUNQDIDOEVNY-UHFFFAOYSA-N
MW597.66 g/mol
LogP7.70
Rot. Bonds10

About 3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-(trifluoromethylsulfanyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid

3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-(trifluoromethylsulfanyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid (PubChem CID 23549592) has the molecular formula C31H30F3N3O4S and a molecular weight of 597.66 g/mol. Its IUPAC name is 3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-(trifluoromethylsulfanyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-(trifluoromethylsulfanyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid
PubChem CID23549592
Molecular FormulaC31H30F3N3O4S
Molecular Weight597.66 g/mol
Exact Mass597.19
IUPAC Name3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-(trifluoromethylsulfanyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(CN(C(=O)Nc2cccc(SC(F)(F)F)c2)c2ccc(C3=CCCCC3)cc2)cc1
InChIInChI=1S/C31H30F3N3O4S/c32-31(33,34)42-27-8-4-7-25(19-27)36-30(41)37(26-15-13-23(14-16-26)22-5-2-1-3-6-22)20-21-9-11-24(12-10-21)29(40)35-18-17-28(38)39/h4-5,7-16,19H,1-3,6,17-18,20H2,(H,35,40)(H,36,41)(H,38,39)
InChIKeyGPSUNQDIDOEVNY-UHFFFAOYSA-N
XLogP7.70
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.66
LogP ≤ 57.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-(trifluoromethylsulfanyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-(trifluoromethylsulfanyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid (CID 23549592) is 3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-(trifluoromethylsulfanyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-(trifluoromethylsulfanyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-(trifluoromethylsulfanyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid is O=C(O)CCNC(=O)c1ccc(CN(C(=O)Nc2cccc(SC(F)(F)F)c2)c2ccc(C3=CCCCC3)cc2)cc1.
What is the InChIKey of 3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-(trifluoromethylsulfanyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid?
The InChIKey is GPSUNQDIDOEVNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F3N3O4S/c32-31(33,34)42-27-8-4-7-25(19-27)36-30(41)37(26-15-13-23(14-16-26)22-5-2-1-3-6-22)20-21-9-11-24(12-10-21)29(40)35-18-17-28(38)39/h4-5,7-16,19H,1-3,6,17-18,20H2,(H,35,40)(H,36,41)(H,38,39).
What are the key properties of 3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-(trifluoromethylsulfanyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid?
3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-(trifluoromethylsulfanyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid has a molecular weight of 597.66 g/mol, XLogP of 7.70, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-(trifluoromethylsulfanyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 23549592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).