3-[1-[(1S)-6-chloro-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propanoic acid

C27H23ClF3N3O3 — CID 156573836

IUPAC3-[1-[(1S)-6-chloro-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propanoic acid
SMILESO=C(O)CCc1ccc2c(c1)nc(Nc1ccc(OC(F)(F)F)cc1)n2[C@H]1CCCc2cc(Cl)ccc21
InChIInChI=1S/C27H23ClF3N3O3/c28-18-6-11-21-17(15-18)2-1-3-23(21)34-24-12-4-16(5-13-25(35)36)14-22(24)33-26(34)32-19-7-9-20(10-8-19)37-27(29,30)31/h4,6-12,14-15,23H,1-3,5,13H2,(H,32,33)(H,35,36)/t23-/m0/s1
InChIKeyXUIBPEUVTAEXFW-QHCPKHFHSA-N
MW529.95 g/mol
LogP7.27
Rot. Bonds7

About 3-[1-[(1S)-6-chloro-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propanoic acid

3-[1-[(1S)-6-chloro-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propanoic acid (PubChem CID 156573836) has the molecular formula C27H23ClF3N3O3 and a molecular weight of 529.95 g/mol. Its IUPAC name is 3-[1-[(1S)-6-chloro-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[(1S)-6-chloro-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propanoic acid
PubChem CID156573836
Molecular FormulaC27H23ClF3N3O3
Molecular Weight529.95 g/mol
Exact Mass529.14
IUPAC Name3-[1-[(1S)-6-chloro-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propanoic acid
SMILESO=C(O)CCc1ccc2c(c1)nc(Nc1ccc(OC(F)(F)F)cc1)n2[C@H]1CCCc2cc(Cl)ccc21
InChIInChI=1S/C27H23ClF3N3O3/c28-18-6-11-21-17(15-18)2-1-3-23(21)34-24-12-4-16(5-13-25(35)36)14-22(24)33-26(34)32-19-7-9-20(10-8-19)37-27(29,30)31/h4,6-12,14-15,23H,1-3,5,13H2,(H,32,33)(H,35,36)/t23-/m0/s1
InChIKeyXUIBPEUVTAEXFW-QHCPKHFHSA-N
XLogP7.27
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.95
LogP ≤ 57.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[1-[(1R)-6-chloro-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propanoic acid
CID 156573837
ethyl 3-[1-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propanoate
CID 167222955
3-[1-[(1R)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propanoic acid
CID 156573835
3-[1-[(2S)-5-methyl-2-propan-2-ylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propanoic acid
CID 138488133
3-[1-[(1R,4R)-4-hydroxy-1,2,2-trimethylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propanoic acid
CID 135260375
methyl 3-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoate;sulfane
CID 155290410
N,N-dimethyl-3-[2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanamide;N,N-dimethyl-3-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanamide
CID 158404138
3-[6-chloro-1-(2,2,6,6-tetramethyloxan-4-yl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propanoic acid
CID 162610441
3-[[1-(3,3-dimethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carbonyl]amino]propanoic acid
CID 123745051
1-[[2-(4-methylanilino)-1-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzimidazol-5-yl]methyl]cyclobutane-1-carboxylic acid
CID 161225481
3-[2-[4-(trifluoromethoxy)anilino]-3-(3,3,5-trimethylcyclohexyl)imidazo[4,5-b]pyridin-6-yl]propanoic acid
CID 162611262
2-[1-(3,3,5,5-tetramethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]oxyacetic acid
CID 118310598

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(1S)-6-chloro-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propanoic acid?
The IUPAC name of 3-[1-[(1S)-6-chloro-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propanoic acid (CID 156573836) is 3-[1-[(1S)-6-chloro-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propanoic acid.
What is the SMILES notation for 3-[1-[(1S)-6-chloro-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propanoic acid?
The canonical SMILES for 3-[1-[(1S)-6-chloro-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propanoic acid is O=C(O)CCc1ccc2c(c1)nc(Nc1ccc(OC(F)(F)F)cc1)n2[C@H]1CCCc2cc(Cl)ccc21.
What is the InChIKey of 3-[1-[(1S)-6-chloro-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propanoic acid?
The InChIKey is XUIBPEUVTAEXFW-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H23ClF3N3O3/c28-18-6-11-21-17(15-18)2-1-3-23(21)34-24-12-4-16(5-13-25(35)36)14-22(24)33-26(34)32-19-7-9-20(10-8-19)37-27(29,30)31/h4,6-12,14-15,23H,1-3,5,13H2,(H,32,33)(H,35,36)/t23-/m0/s1.
What are the key properties of 3-[1-[(1S)-6-chloro-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propanoic acid?
3-[1-[(1S)-6-chloro-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propanoic acid has a molecular weight of 529.95 g/mol, XLogP of 7.27, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(1S)-6-chloro-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propanoic acid is sourced from PubChem (CID 156573836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).