5-[[(2,2-difluorocyclohexyl)amino]methyl]-1,3-dimethylbenzimidazol-2-one;(7-methyl-1H-indol-4-yl)methanamine

C26H33F2N5O — CID 177145941

IUPAC5-[[(2,2-difluorocyclohexyl)amino]methyl]-1,3-dimethylbenzimidazol-2-one;(7-methyl-1H-indol-4-yl)methanamine
SMILESCc1ccc(CN)c2cc[nH]c12.Cn1c(=O)n(C)c2cc(CNC3CCCCC3(F)F)ccc21
InChIInChI=1S/C16H21F2N3O.C10H12N2/c1-20-12-7-6-11(9-13(12)21(2)15(20)22)10-19-14-5-3-4-8-16(14,17)18;1-7-2-3-8(6-11)9-4-5-12-10(7)9/h6-7,9,14,19H,3-5,8,10H2,1-2H3;2-5,12H,6,11H2,1H3
InChIKeyFAZFVSURISETHA-UHFFFAOYSA-N
MW469.58 g/mol
LogP4.48
Rot. Bonds4

About 5-[[(2,2-difluorocyclohexyl)amino]methyl]-1,3-dimethylbenzimidazol-2-one;(7-methyl-1H-indol-4-yl)methanamine

5-[[(2,2-difluorocyclohexyl)amino]methyl]-1,3-dimethylbenzimidazol-2-one;(7-methyl-1H-indol-4-yl)methanamine (PubChem CID 177145941) has the molecular formula C26H33F2N5O and a molecular weight of 469.58 g/mol. Its IUPAC name is 5-[[(2,2-difluorocyclohexyl)amino]methyl]-1,3-dimethylbenzimidazol-2-one;(7-methyl-1H-indol-4-yl)methanamine.

Molecular Properties

Compound Name5-[[(2,2-difluorocyclohexyl)amino]methyl]-1,3-dimethylbenzimidazol-2-one;(7-methyl-1H-indol-4-yl)methanamine
PubChem CID177145941
Molecular FormulaC26H33F2N5O
Molecular Weight469.58 g/mol
Exact Mass469.27
IUPAC Name5-[[(2,2-difluorocyclohexyl)amino]methyl]-1,3-dimethylbenzimidazol-2-one;(7-methyl-1H-indol-4-yl)methanamine
SMILESCc1ccc(CN)c2cc[nH]c12.Cn1c(=O)n(C)c2cc(CNC3CCCCC3(F)F)ccc21
InChIInChI=1S/C16H21F2N3O.C10H12N2/c1-20-12-7-6-11(9-13(12)21(2)15(20)22)10-19-14-5-3-4-8-16(14,17)18;1-7-2-3-8(6-11)9-4-5-12-10(7)9/h6-7,9,14,19H,3-5,8,10H2,1-2H3;2-5,12H,6,11H2,1H3
InChIKeyFAZFVSURISETHA-UHFFFAOYSA-N
XLogP4.48
TPSA80.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.58
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[(2,2-difluorocyclohexyl)amino]methyl]-1,3-dimethylbenzimidazol-2-one;(7-methyl-1H-indol-4-yl)methanamine?
The IUPAC name of 5-[[(2,2-difluorocyclohexyl)amino]methyl]-1,3-dimethylbenzimidazol-2-one;(7-methyl-1H-indol-4-yl)methanamine (CID 177145941) is 5-[[(2,2-difluorocyclohexyl)amino]methyl]-1,3-dimethylbenzimidazol-2-one;(7-methyl-1H-indol-4-yl)methanamine.
What is the SMILES notation for 5-[[(2,2-difluorocyclohexyl)amino]methyl]-1,3-dimethylbenzimidazol-2-one;(7-methyl-1H-indol-4-yl)methanamine?
The canonical SMILES for 5-[[(2,2-difluorocyclohexyl)amino]methyl]-1,3-dimethylbenzimidazol-2-one;(7-methyl-1H-indol-4-yl)methanamine is Cc1ccc(CN)c2cc[nH]c12.Cn1c(=O)n(C)c2cc(CNC3CCCCC3(F)F)ccc21.
What is the InChIKey of 5-[[(2,2-difluorocyclohexyl)amino]methyl]-1,3-dimethylbenzimidazol-2-one;(7-methyl-1H-indol-4-yl)methanamine?
The InChIKey is FAZFVSURISETHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F2N3O.C10H12N2/c1-20-12-7-6-11(9-13(12)21(2)15(20)22)10-19-14-5-3-4-8-16(14,17)18;1-7-2-3-8(6-11)9-4-5-12-10(7)9/h6-7,9,14,19H,3-5,8,10H2,1-2H3;2-5,12H,6,11H2,1H3.
What are the key properties of 5-[[(2,2-difluorocyclohexyl)amino]methyl]-1,3-dimethylbenzimidazol-2-one;(7-methyl-1H-indol-4-yl)methanamine?
5-[[(2,2-difluorocyclohexyl)amino]methyl]-1,3-dimethylbenzimidazol-2-one;(7-methyl-1H-indol-4-yl)methanamine has a molecular weight of 469.58 g/mol, XLogP of 4.48, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2,2-difluorocyclohexyl)amino]methyl]-1,3-dimethylbenzimidazol-2-one;(7-methyl-1H-indol-4-yl)methanamine is sourced from PubChem (CID 177145941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).