3-[1-[(1R)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propanoic acid

C29H28F3N3O3 — CID 156573835

IUPAC3-[1-[(1R)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propanoic acid
SMILESCC1(C)CC[C@@H](n2c(Nc3ccc(OC(F)(F)F)cc3)nc3cc(CCC(=O)O)ccc32)c2ccccc21
InChIInChI=1S/C29H28F3N3O3/c1-28(2)16-15-24(21-5-3-4-6-22(21)28)35-25-13-7-18(8-14-26(36)37)17-23(25)34-27(35)33-19-9-11-20(12-10-19)38-29(30,31)32/h3-7,9-13,17,24H,8,14-16H2,1-2H3,(H,33,34)(H,36,37)/t24-/m1/s1
InChIKeyLOWITWFDDMHGMN-XMMPIXPASA-N
MW523.56 g/mol
LogP7.36
Rot. Bonds7

About 3-[1-[(1R)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propanoic acid

3-[1-[(1R)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propanoic acid (PubChem CID 156573835) has the molecular formula C29H28F3N3O3 and a molecular weight of 523.56 g/mol. Its IUPAC name is 3-[1-[(1R)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[(1R)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propanoic acid
PubChem CID156573835
Molecular FormulaC29H28F3N3O3
Molecular Weight523.56 g/mol
Exact Mass523.21
IUPAC Name3-[1-[(1R)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propanoic acid
SMILESCC1(C)CC[C@@H](n2c(Nc3ccc(OC(F)(F)F)cc3)nc3cc(CCC(=O)O)ccc32)c2ccccc21
InChIInChI=1S/C29H28F3N3O3/c1-28(2)16-15-24(21-5-3-4-6-22(21)28)35-25-13-7-18(8-14-26(36)37)17-23(25)34-27(35)33-19-9-11-20(12-10-19)38-29(30,31)32/h3-7,9-13,17,24H,8,14-16H2,1-2H3,(H,33,34)(H,36,37)/t24-/m1/s1
InChIKeyLOWITWFDDMHGMN-XMMPIXPASA-N
XLogP7.36
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.56
LogP ≤ 57.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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
ethyl 3-[1-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propanoate
CID 167222955
3-[1-[(1R,4R)-4-hydroxy-1,2,2-trimethylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propanoic acid
CID 135260375
3-[1-[(2S)-5-methyl-2-propan-2-ylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propanoic acid
CID 138488133
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-[2-[4-(trifluoromethoxy)anilino]-3-(3,3,5-trimethylcyclohexyl)imidazo[4,5-b]pyridin-6-yl]propanoic acid
CID 162611262
3-[1-(2,2,6,6-tetramethyloxan-4-yl)-2-[4-(trifluoromethyl)anilino]benzimidazol-5-yl]propanoic acid
CID 162610453
3-[[1-(3,3-dimethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carbonyl]amino]propanoic acid
CID 123745051
2-[1-(3,3,5,5-tetramethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]oxyacetic acid
CID 118310598
3-[6-chloro-1-(2,2,6,6-tetramethyloxan-4-yl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propanoic acid
CID 162610441

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(1R)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propanoic acid?
The IUPAC name of 3-[1-[(1R)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propanoic acid (CID 156573835) is 3-[1-[(1R)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propanoic acid.
What is the SMILES notation for 3-[1-[(1R)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propanoic acid?
The canonical SMILES for 3-[1-[(1R)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propanoic acid is CC1(C)CC[C@@H](n2c(Nc3ccc(OC(F)(F)F)cc3)nc3cc(CCC(=O)O)ccc32)c2ccccc21.
What is the InChIKey of 3-[1-[(1R)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propanoic acid?
The InChIKey is LOWITWFDDMHGMN-XMMPIXPASA-N. The full InChI is InChI=1S/C29H28F3N3O3/c1-28(2)16-15-24(21-5-3-4-6-22(21)28)35-25-13-7-18(8-14-26(36)37)17-23(25)34-27(35)33-19-9-11-20(12-10-19)38-29(30,31)32/h3-7,9-13,17,24H,8,14-16H2,1-2H3,(H,33,34)(H,36,37)/t24-/m1/s1.
What are the key properties of 3-[1-[(1R)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propanoic acid?
3-[1-[(1R)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propanoic acid has a molecular weight of 523.56 g/mol, XLogP of 7.36, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(1R)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propanoic acid is sourced from PubChem (CID 156573835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).