3-amino-N-[4-(6-fluoro-1-propan-2-ylbenzimidazol-2-yl)-2-methylphenyl]-2-methylbutanamide

C22H27FN4O — CID 120504377

IUPAC3-amino-N-[4-(6-fluoro-1-propan-2-ylbenzimidazol-2-yl)-2-methylphenyl]-2-methylbutanamide
SMILESCc1cc(-c2nc3ccc(F)cc3n2C(C)C)ccc1NC(=O)C(C)C(C)N
InChIInChI=1S/C22H27FN4O/c1-12(2)27-20-11-17(23)7-9-19(20)25-21(27)16-6-8-18(13(3)10-16)26-22(28)14(4)15(5)24/h6-12,14-15H,24H2,1-5H3,(H,26,28)
InChIKeyXBFNLGFLWAFIGN-UHFFFAOYSA-N
MW382.48 g/mol
LogP4.65
Rot. Bonds5

About 3-amino-N-[4-(6-fluoro-1-propan-2-ylbenzimidazol-2-yl)-2-methylphenyl]-2-methylbutanamide

3-amino-N-[4-(6-fluoro-1-propan-2-ylbenzimidazol-2-yl)-2-methylphenyl]-2-methylbutanamide (PubChem CID 120504377) has the molecular formula C22H27FN4O and a molecular weight of 382.48 g/mol. Its IUPAC name is 3-amino-N-[4-(6-fluoro-1-propan-2-ylbenzimidazol-2-yl)-2-methylphenyl]-2-methylbutanamide.

Molecular Properties

Compound Name3-amino-N-[4-(6-fluoro-1-propan-2-ylbenzimidazol-2-yl)-2-methylphenyl]-2-methylbutanamide
PubChem CID120504377
Molecular FormulaC22H27FN4O
Molecular Weight382.48 g/mol
Exact Mass382.22
IUPAC Name3-amino-N-[4-(6-fluoro-1-propan-2-ylbenzimidazol-2-yl)-2-methylphenyl]-2-methylbutanamide
SMILESCc1cc(-c2nc3ccc(F)cc3n2C(C)C)ccc1NC(=O)C(C)C(C)N
InChIInChI=1S/C22H27FN4O/c1-12(2)27-20-11-17(23)7-9-19(20)25-21(27)16-6-8-18(13(3)10-16)26-22(28)14(4)15(5)24/h6-12,14-15H,24H2,1-5H3,(H,26,28)
InChIKeyXBFNLGFLWAFIGN-UHFFFAOYSA-N
XLogP4.65
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-N-[4-(5-fluoro-1-propan-2-ylbenzimidazol-2-yl)-2-methylphenyl]pentanamide
CID 120565984
N-[4-(6-fluoro-1-propan-2-ylbenzimidazol-2-yl)-2-methylphenyl]pyrrolidine-2-carboxamide;dihydrochloride
CID 119900939
3-amino-N-[4-(5-fluoro-1-propan-2-ylbenzimidazol-2-yl)-2-methylphenyl]propanamide
CID 119900910
3-amino-N-[4-(5-fluoro-1-propan-2-ylbenzimidazol-2-yl)-2-methylphenyl]propanamide;dihydrochloride
CID 119900909
5-(6-fluoro-1-propan-2-ylbenzimidazol-2-yl)benzene-1,3-diol
CID 107704544
2-chloro-2-fluoro-N-[4-(5-fluoro-1-methylbenzimidazol-2-yl)-2-methylphenyl]acetamide
CID 166427691
2-amino-N-[4-(5-fluoro-1-methylbenzimidazol-2-yl)-2-methylphenyl]-2-(oxan-4-yl)acetamide
CID 120800894
2-amino-N-[4-(5-fluoro-1-methylbenzimidazol-2-yl)-2-methylphenyl]-2-(oxan-4-yl)acetamide;dihydrochloride
CID 120800893
2-[3-(chloromethyl)phenyl]-6-fluoro-1-propan-2-ylbenzimidazole
CID 63539997
1-(6-fluoro-1-propan-2-ylbenzimidazol-2-yl)ethanamine
CID 62377080
(2S)-2-amino-N-[5-(5-fluoro-1-methylbenzimidazol-2-yl)-2-methylphenyl]-4-methylpentanamide
CID 119891049
ethyl 2-(6-fluoro-1-propan-2-ylbenzimidazol-2-yl)propanoate
CID 79474644

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[4-(6-fluoro-1-propan-2-ylbenzimidazol-2-yl)-2-methylphenyl]-2-methylbutanamide?
The IUPAC name of 3-amino-N-[4-(6-fluoro-1-propan-2-ylbenzimidazol-2-yl)-2-methylphenyl]-2-methylbutanamide (CID 120504377) is 3-amino-N-[4-(6-fluoro-1-propan-2-ylbenzimidazol-2-yl)-2-methylphenyl]-2-methylbutanamide.
What is the SMILES notation for 3-amino-N-[4-(6-fluoro-1-propan-2-ylbenzimidazol-2-yl)-2-methylphenyl]-2-methylbutanamide?
The canonical SMILES for 3-amino-N-[4-(6-fluoro-1-propan-2-ylbenzimidazol-2-yl)-2-methylphenyl]-2-methylbutanamide is Cc1cc(-c2nc3ccc(F)cc3n2C(C)C)ccc1NC(=O)C(C)C(C)N.
What is the InChIKey of 3-amino-N-[4-(6-fluoro-1-propan-2-ylbenzimidazol-2-yl)-2-methylphenyl]-2-methylbutanamide?
The InChIKey is XBFNLGFLWAFIGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4O/c1-12(2)27-20-11-17(23)7-9-19(20)25-21(27)16-6-8-18(13(3)10-16)26-22(28)14(4)15(5)24/h6-12,14-15H,24H2,1-5H3,(H,26,28).
What are the key properties of 3-amino-N-[4-(6-fluoro-1-propan-2-ylbenzimidazol-2-yl)-2-methylphenyl]-2-methylbutanamide?
3-amino-N-[4-(6-fluoro-1-propan-2-ylbenzimidazol-2-yl)-2-methylphenyl]-2-methylbutanamide has a molecular weight of 382.48 g/mol, XLogP of 4.65, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[4-(6-fluoro-1-propan-2-ylbenzimidazol-2-yl)-2-methylphenyl]-2-methylbutanamide is sourced from PubChem (CID 120504377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).