ethyl 3-[1-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propanoate

C29H28F3N3O3 — CID 167222955

IUPACethyl 3-[1-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propanoate
SMILESCCOC(=O)CCc1ccc2c(c1)nc(Nc1ccc(OC(F)(F)F)cc1)n2[C@@H]1CCCc2ccccc21
InChIInChI=1S/C29H28F3N3O3/c1-2-37-27(36)17-11-19-10-16-26-24(18-19)34-28(33-21-12-14-22(15-13-21)38-29(30,31)32)35(26)25-9-5-7-20-6-3-4-8-23(20)25/h3-4,6,8,10,12-16,18,25H,2,5,7,9,11,17H2,1H3,(H,33,34)/t25-/m1/s1
InChIKeyZCLGHDCPUOFOQE-RUZDIDTESA-N
MW523.56 g/mol
LogP7.10
Rot. Bonds8

About ethyl 3-[1-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propanoate

ethyl 3-[1-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propanoate (PubChem CID 167222955) has the molecular formula C29H28F3N3O3 and a molecular weight of 523.56 g/mol. Its IUPAC name is ethyl 3-[1-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[1-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propanoate
PubChem CID167222955
Molecular FormulaC29H28F3N3O3
Molecular Weight523.56 g/mol
Exact Mass523.21
IUPAC Nameethyl 3-[1-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propanoate
SMILESCCOC(=O)CCc1ccc2c(c1)nc(Nc1ccc(OC(F)(F)F)cc1)n2[C@@H]1CCCc2ccccc21
InChIInChI=1S/C29H28F3N3O3/c1-2-37-27(36)17-11-19-10-16-26-24(18-19)34-28(33-21-12-14-22(15-13-21)38-29(30,31)32)35(26)25-9-5-7-20-6-3-4-8-23(20)25/h3-4,6,8,10,12-16,18,25H,2,5,7,9,11,17H2,1H3,(H,33,34)/t25-/m1/s1
InChIKeyZCLGHDCPUOFOQE-RUZDIDTESA-N
XLogP7.10
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.56
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[1-[(1S)-6-chloro-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propanoic acid
CID 156573836
3-[1-[(1R)-6-chloro-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propanoic acid
CID 156573837
3-[1-[(1R)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propanoic acid
CID 156573835
1-[[2-(4-methylanilino)-1-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzimidazol-5-yl]methyl]cyclobutane-1-carboxylic acid
CID 161225481
methyl 3-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoate;sulfane
CID 155290410
3-[1-[(2S)-5-methyl-2-propan-2-ylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propanoic acid
CID 138488133
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-[1-[(1R,4R)-4-hydroxy-1,2,2-trimethylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propanoic acid
CID 135260375
4-[1-[1-(4-fluorophenyl)ethyl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]butan-2-one
CID 170339092
ethyl 3-[6-methyl-1-(3,3,5,5-tetramethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]-3-oxopropanoate
CID 130363888
methyl 2-[1-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]acetate
CID 162570144
tert-butyl 2-[2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]acetate;tert-butyl 2-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]acetate
CID 157085933

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[1-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propanoate?
The IUPAC name of ethyl 3-[1-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propanoate (CID 167222955) is ethyl 3-[1-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propanoate.
What is the SMILES notation for ethyl 3-[1-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propanoate?
The canonical SMILES for ethyl 3-[1-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propanoate is CCOC(=O)CCc1ccc2c(c1)nc(Nc1ccc(OC(F)(F)F)cc1)n2[C@@H]1CCCc2ccccc21.
What is the InChIKey of ethyl 3-[1-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propanoate?
The InChIKey is ZCLGHDCPUOFOQE-RUZDIDTESA-N. The full InChI is InChI=1S/C29H28F3N3O3/c1-2-37-27(36)17-11-19-10-16-26-24(18-19)34-28(33-21-12-14-22(15-13-21)38-29(30,31)32)35(26)25-9-5-7-20-6-3-4-8-23(20)25/h3-4,6,8,10,12-16,18,25H,2,5,7,9,11,17H2,1H3,(H,33,34)/t25-/m1/s1.
What are the key properties of ethyl 3-[1-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propanoate?
ethyl 3-[1-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propanoate has a molecular weight of 523.56 g/mol, XLogP of 7.10, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[1-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propanoate is sourced from PubChem (CID 167222955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).