3-[[4-[[2-(2,3-dihydro-1H-inden-5-yl)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]benzoyl]amino]propanoic acid

C28H27F3N2O4 — CID 91091601

IUPAC3-[[4-[[2-(2,3-dihydro-1H-inden-5-yl)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(NC(Cc2ccc3c(c2)CCC3)c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C28H27F3N2O4/c29-28(30,31)37-24-12-8-20(9-13-24)25(17-18-4-5-19-2-1-3-22(19)16-18)33-23-10-6-21(7-11-23)27(36)32-15-14-26(34)35/h4-13,16,25,33H,1-3,14-15,17H2,(H,32,36)(H,34,35)
InChIKeyGBLPTUAPRKOODH-UHFFFAOYSA-N
MW512.53 g/mol
LogP5.67
Rot. Bonds10

About 3-[[4-[[2-(2,3-dihydro-1H-inden-5-yl)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]benzoyl]amino]propanoic acid

3-[[4-[[2-(2,3-dihydro-1H-inden-5-yl)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]benzoyl]amino]propanoic acid (PubChem CID 91091601) has the molecular formula C28H27F3N2O4 and a molecular weight of 512.53 g/mol. Its IUPAC name is 3-[[4-[[2-(2,3-dihydro-1H-inden-5-yl)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[[2-(2,3-dihydro-1H-inden-5-yl)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]benzoyl]amino]propanoic acid
PubChem CID91091601
Molecular FormulaC28H27F3N2O4
Molecular Weight512.53 g/mol
Exact Mass512.19
IUPAC Name3-[[4-[[2-(2,3-dihydro-1H-inden-5-yl)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(NC(Cc2ccc3c(c2)CCC3)c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C28H27F3N2O4/c29-28(30,31)37-24-12-8-20(9-13-24)25(17-18-4-5-19-2-1-3-22(19)16-18)33-23-10-6-21(7-11-23)27(36)32-15-14-26(34)35/h4-13,16,25,33H,1-3,14-15,17H2,(H,32,36)(H,34,35)
InChIKeyGBLPTUAPRKOODH-UHFFFAOYSA-N
XLogP5.67
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.53
LogP ≤ 55.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[4-[[(2S)-1-[4-[4-(trifluoromethoxy)phenyl]phenyl]heptan-2-yl]amino]benzoyl]amino]propanoic acid
CID 146224297
3-[[4-[(Z)-2-(2,3-dihydro-1H-inden-5-yl)-4-hydroxy-4-[3-(trifluoromethoxy)phenyl]but-2-enoyl]benzoyl]amino]propanoic acid
CID 162578885
3-(2,3-dihydro-1H-indene-5-carbonylamino)propanoic acid
CID 18071901
3-[[4-[(4-tert-butylphenyl)-[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]benzoyl]amino]propanoic acid
CID 22502308
3-[[4-[2-phenyl-2-[3-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]benzoyl]amino]propanoic acid
CID 11851645
3-[[4-[(4-cyclohexylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]benzoyl]amino]propanoic acid
CID 22502054
3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-oxo-3-[1-[4-(trifluoromethoxy)phenyl]ethylamino]propyl]benzoyl]amino]propanoic acid
CID 20742131
3-[[4-[[3,5-bis[4-(trifluoromethoxy)phenyl]phenoxy]methyl]benzoyl]amino]propanoic acid
CID 11852244
3-[[4-[(4-butoxyphenyl)-[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]benzoyl]amino]propanoic acid
CID 22502058
3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-[[2-methyl-1-[4-(trifluoromethoxy)phenyl]propyl]amino]-3-oxopropyl]benzoyl]amino]propanoic acid
CID 20742141
3-[[4-[2-(4-cyclohexylphenyl)-3-oxo-3-[1-[4-(trifluoromethoxy)phenyl]ethylamino]propyl]benzoyl]amino]propanoic acid
CID 20742246
3-[[4-[2-[4-(4-chloro-2-methylphenyl)anilino]oxy-2-[4-(trifluoromethoxy)phenyl]ethyl]benzoyl]amino]propanoic acid
CID 145417723

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[2-(2,3-dihydro-1H-inden-5-yl)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[[2-(2,3-dihydro-1H-inden-5-yl)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]benzoyl]amino]propanoic acid (CID 91091601) is 3-[[4-[[2-(2,3-dihydro-1H-inden-5-yl)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[[2-(2,3-dihydro-1H-inden-5-yl)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[[2-(2,3-dihydro-1H-inden-5-yl)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]benzoyl]amino]propanoic acid is O=C(O)CCNC(=O)c1ccc(NC(Cc2ccc3c(c2)CCC3)c2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of 3-[[4-[[2-(2,3-dihydro-1H-inden-5-yl)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]benzoyl]amino]propanoic acid?
The InChIKey is GBLPTUAPRKOODH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N2O4/c29-28(30,31)37-24-12-8-20(9-13-24)25(17-18-4-5-19-2-1-3-22(19)16-18)33-23-10-6-21(7-11-23)27(36)32-15-14-26(34)35/h4-13,16,25,33H,1-3,14-15,17H2,(H,32,36)(H,34,35).
What are the key properties of 3-[[4-[[2-(2,3-dihydro-1H-inden-5-yl)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]benzoyl]amino]propanoic acid?
3-[[4-[[2-(2,3-dihydro-1H-inden-5-yl)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]benzoyl]amino]propanoic acid has a molecular weight of 512.53 g/mol, XLogP of 5.67, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[2-(2,3-dihydro-1H-inden-5-yl)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]benzoyl]amino]propanoic acid is sourced from PubChem (CID 91091601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).