(2R)-2-methyl-N-[[2-methyl-3-[2-(oxolan-2-yl)-5-(trifluoromethoxy)benzimidazol-1-yl]phenyl]methyl]-2,3-dihydro-1-benzofuran-6-amine

C29H28F3N3O3 — CID 173111196

IUPAC(2R)-2-methyl-N-[[2-methyl-3-[2-(oxolan-2-yl)-5-(trifluoromethoxy)benzimidazol-1-yl]phenyl]methyl]-2,3-dihydro-1-benzofuran-6-amine
SMILESCc1c(CNc2ccc3c(c2)O[C@H](C)C3)cccc1-n1c(C2CCCO2)nc2cc(OC(F)(F)F)ccc21
InChIInChI=1S/C29H28F3N3O3/c1-17-13-19-8-9-21(14-27(19)37-17)33-16-20-5-3-6-24(18(20)2)35-25-11-10-22(38-29(30,31)32)15-23(25)34-28(35)26-7-4-12-36-26/h3,5-6,8-11,14-15,17,26,33H,4,7,12-13,16H2,1-2H3/t17-,26?/m1/s1
InChIKeyXNUJPLBSKVGYLQ-SIHBAMTISA-N
MW523.56 g/mol
LogP7.02
Rot. Bonds6

About (2R)-2-methyl-N-[[2-methyl-3-[2-(oxolan-2-yl)-5-(trifluoromethoxy)benzimidazol-1-yl]phenyl]methyl]-2,3-dihydro-1-benzofuran-6-amine

(2R)-2-methyl-N-[[2-methyl-3-[2-(oxolan-2-yl)-5-(trifluoromethoxy)benzimidazol-1-yl]phenyl]methyl]-2,3-dihydro-1-benzofuran-6-amine (PubChem CID 173111196) has the molecular formula C29H28F3N3O3 and a molecular weight of 523.56 g/mol. Its IUPAC name is (2R)-2-methyl-N-[[2-methyl-3-[2-(oxolan-2-yl)-5-(trifluoromethoxy)benzimidazol-1-yl]phenyl]methyl]-2,3-dihydro-1-benzofuran-6-amine.

Molecular Properties

Compound Name(2R)-2-methyl-N-[[2-methyl-3-[2-(oxolan-2-yl)-5-(trifluoromethoxy)benzimidazol-1-yl]phenyl]methyl]-2,3-dihydro-1-benzofuran-6-amine
PubChem CID173111196
Molecular FormulaC29H28F3N3O3
Molecular Weight523.56 g/mol
Exact Mass523.21
IUPAC Name(2R)-2-methyl-N-[[2-methyl-3-[2-(oxolan-2-yl)-5-(trifluoromethoxy)benzimidazol-1-yl]phenyl]methyl]-2,3-dihydro-1-benzofuran-6-amine
SMILESCc1c(CNc2ccc3c(c2)O[C@H](C)C3)cccc1-n1c(C2CCCO2)nc2cc(OC(F)(F)F)ccc21
InChIInChI=1S/C29H28F3N3O3/c1-17-13-19-8-9-21(14-27(19)37-17)33-16-20-5-3-6-24(18(20)2)35-25-11-10-22(38-29(30,31)32)15-23(25)34-28(35)26-7-4-12-36-26/h3,5-6,8-11,14-15,17,26,33H,4,7,12-13,16H2,1-2H3/t17-,26?/m1/s1
InChIKeyXNUJPLBSKVGYLQ-SIHBAMTISA-N
XLogP7.02
TPSA57.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.56
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R)-2-methyl-N-[[2-methyl-3-[2-(oxolan-2-yl)-5-(trifluoromethoxy)benzimidazol-1-yl]phenyl]methyl]-2,3-dihydro-1-benzofuran-6-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-methyl-N-[[2-methyl-3-[2-(oxolan-2-yl)-5-(trifluoromethoxy)benzimidazol-1-yl]phenyl]methyl]-2,3-dihydro-1-benzofuran-6-amine?
The IUPAC name of (2R)-2-methyl-N-[[2-methyl-3-[2-(oxolan-2-yl)-5-(trifluoromethoxy)benzimidazol-1-yl]phenyl]methyl]-2,3-dihydro-1-benzofuran-6-amine (CID 173111196) is (2R)-2-methyl-N-[[2-methyl-3-[2-(oxolan-2-yl)-5-(trifluoromethoxy)benzimidazol-1-yl]phenyl]methyl]-2,3-dihydro-1-benzofuran-6-amine.
What is the SMILES notation for (2R)-2-methyl-N-[[2-methyl-3-[2-(oxolan-2-yl)-5-(trifluoromethoxy)benzimidazol-1-yl]phenyl]methyl]-2,3-dihydro-1-benzofuran-6-amine?
The canonical SMILES for (2R)-2-methyl-N-[[2-methyl-3-[2-(oxolan-2-yl)-5-(trifluoromethoxy)benzimidazol-1-yl]phenyl]methyl]-2,3-dihydro-1-benzofuran-6-amine is Cc1c(CNc2ccc3c(c2)O[C@H](C)C3)cccc1-n1c(C2CCCO2)nc2cc(OC(F)(F)F)ccc21.
What is the InChIKey of (2R)-2-methyl-N-[[2-methyl-3-[2-(oxolan-2-yl)-5-(trifluoromethoxy)benzimidazol-1-yl]phenyl]methyl]-2,3-dihydro-1-benzofuran-6-amine?
The InChIKey is XNUJPLBSKVGYLQ-SIHBAMTISA-N. The full InChI is InChI=1S/C29H28F3N3O3/c1-17-13-19-8-9-21(14-27(19)37-17)33-16-20-5-3-6-24(18(20)2)35-25-11-10-22(38-29(30,31)32)15-23(25)34-28(35)26-7-4-12-36-26/h3,5-6,8-11,14-15,17,26,33H,4,7,12-13,16H2,1-2H3/t17-,26?/m1/s1.
What are the key properties of (2R)-2-methyl-N-[[2-methyl-3-[2-(oxolan-2-yl)-5-(trifluoromethoxy)benzimidazol-1-yl]phenyl]methyl]-2,3-dihydro-1-benzofuran-6-amine?
(2R)-2-methyl-N-[[2-methyl-3-[2-(oxolan-2-yl)-5-(trifluoromethoxy)benzimidazol-1-yl]phenyl]methyl]-2,3-dihydro-1-benzofuran-6-amine has a molecular weight of 523.56 g/mol, XLogP of 7.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-methyl-N-[[2-methyl-3-[2-(oxolan-2-yl)-5-(trifluoromethoxy)benzimidazol-1-yl]phenyl]methyl]-2,3-dihydro-1-benzofuran-6-amine is sourced from PubChem (CID 173111196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).