[(3S)-6-[[2-methyl-3-[2-(trifluoromethyl)benzimidazol-1-yl]phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl] propanoate

C27H24F3N3O3 — CID 91305418

IUPAC[(3S)-6-[[2-methyl-3-[2-(trifluoromethyl)benzimidazol-1-yl]phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl] propanoate
SMILESCCC(=O)O[C@@H]1COc2cc(NCc3cccc(-n4c(C(F)(F)F)nc5ccccc54)c3C)ccc21
InChIInChI=1S/C27H24F3N3O3/c1-3-25(34)36-24-15-35-23-13-18(11-12-19(23)24)31-14-17-7-6-10-21(16(17)2)33-22-9-5-4-8-20(22)32-26(33)27(28,29)30/h4-13,24,31H,3,14-15H2,1-2H3/t24-/m1/s1
InChIKeySYLYZLWTMKPOKV-XMMPIXPASA-N
MW495.50 g/mol
LogP6.35
Rot. Bonds6

About [(3S)-6-[[2-methyl-3-[2-(trifluoromethyl)benzimidazol-1-yl]phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl] propanoate

[(3S)-6-[[2-methyl-3-[2-(trifluoromethyl)benzimidazol-1-yl]phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl] propanoate (PubChem CID 91305418) has the molecular formula C27H24F3N3O3 and a molecular weight of 495.50 g/mol. Its IUPAC name is [(3S)-6-[[2-methyl-3-[2-(trifluoromethyl)benzimidazol-1-yl]phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl] propanoate.

Molecular Properties

Compound Name[(3S)-6-[[2-methyl-3-[2-(trifluoromethyl)benzimidazol-1-yl]phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl] propanoate
PubChem CID91305418
Molecular FormulaC27H24F3N3O3
Molecular Weight495.50 g/mol
Exact Mass495.18
IUPAC Name[(3S)-6-[[2-methyl-3-[2-(trifluoromethyl)benzimidazol-1-yl]phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl] propanoate
SMILESCCC(=O)O[C@@H]1COc2cc(NCc3cccc(-n4c(C(F)(F)F)nc5ccccc54)c3C)ccc21
InChIInChI=1S/C27H24F3N3O3/c1-3-25(34)36-24-15-35-23-13-18(11-12-19(23)24)31-14-17-7-6-10-21(16(17)2)33-22-9-5-4-8-20(22)32-26(33)27(28,29)30/h4-13,24,31H,3,14-15H2,1-2H3/t24-/m1/s1
InChIKeySYLYZLWTMKPOKV-XMMPIXPASA-N
XLogP6.35
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.50
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(3S)-6-[[3-(2-ethoxy-6-fluorobenzimidazol-1-yl)-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl] propanoate
CID 91030783
[(3S)-6-[[2-fluoro-3-(2-methylbenzimidazol-1-yl)phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl] acetate
CID 67129252
[(3S)-6-[[3-(2-ethyl-7-methylbenzimidazol-1-yl)-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl] acetate
CID 67129279
methyl 2-[6-[[3-(2-ethoxy-6-fluorobenzimidazol-1-yl)-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetate
CID 77185014
methyl 2-[(3S)-6-[[3-[4-(2,4-dimethylbenzimidazol-1-yl)-2-methylbenzimidazol-1-yl]-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetate
CID 140586315
2,3-bis[(3S)-6-[[3-(6-chloro-2-ethylbenzimidazol-1-yl)-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]butanedioic acid
CID 88548949
2-[(3S)-6-[[2-methyl-3-[2-[(2R)-oxolan-2-yl]-5-(trifluoromethyl)benzimidazol-1-yl]phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]propanoic acid
CID 67129283
N-[[3-(2-ethoxybenzimidazol-1-yl)-2-methylphenyl]methyl]-2-methyl-2,3-dihydro-1-benzofuran-6-amine
CID 123758277
2-[6-[[2-methyl-3-(7-methylbenzimidazol-1-yl)phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 77185118
methyl 2-[6-[[3-[2-(difluoromethoxy)-4,6-dimethylpyrimidin-5-yl]-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetate
CID 77408556
[(3S)-6-[[3-(4,6-dimethyl-2-morpholin-4-ylpyrimidin-5-yl)-2,4-dimethylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl] acetate
CID 67129006
2-[(3S)-6-[[2-methyl-3-(2-methylimidazo[1,2-a]pyridin-3-yl)phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 67129254

Frequently Asked Questions

What is the IUPAC name of [(3S)-6-[[2-methyl-3-[2-(trifluoromethyl)benzimidazol-1-yl]phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl] propanoate?
The IUPAC name of [(3S)-6-[[2-methyl-3-[2-(trifluoromethyl)benzimidazol-1-yl]phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl] propanoate (CID 91305418) is [(3S)-6-[[2-methyl-3-[2-(trifluoromethyl)benzimidazol-1-yl]phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl] propanoate.
What is the SMILES notation for [(3S)-6-[[2-methyl-3-[2-(trifluoromethyl)benzimidazol-1-yl]phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl] propanoate?
The canonical SMILES for [(3S)-6-[[2-methyl-3-[2-(trifluoromethyl)benzimidazol-1-yl]phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl] propanoate is CCC(=O)O[C@@H]1COc2cc(NCc3cccc(-n4c(C(F)(F)F)nc5ccccc54)c3C)ccc21.
What is the InChIKey of [(3S)-6-[[2-methyl-3-[2-(trifluoromethyl)benzimidazol-1-yl]phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl] propanoate?
The InChIKey is SYLYZLWTMKPOKV-XMMPIXPASA-N. The full InChI is InChI=1S/C27H24F3N3O3/c1-3-25(34)36-24-15-35-23-13-18(11-12-19(23)24)31-14-17-7-6-10-21(16(17)2)33-22-9-5-4-8-20(22)32-26(33)27(28,29)30/h4-13,24,31H,3,14-15H2,1-2H3/t24-/m1/s1.
What are the key properties of [(3S)-6-[[2-methyl-3-[2-(trifluoromethyl)benzimidazol-1-yl]phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl] propanoate?
[(3S)-6-[[2-methyl-3-[2-(trifluoromethyl)benzimidazol-1-yl]phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl] propanoate has a molecular weight of 495.50 g/mol, XLogP of 6.35, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-6-[[2-methyl-3-[2-(trifluoromethyl)benzimidazol-1-yl]phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl] propanoate is sourced from PubChem (CID 91305418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).