N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-2-oxo-3-(4,4,4-trifluorobutyl)benzimidazole-1-carboxamide

C18H23F3N4O3 — CID 57435972

IUPACN-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-2-oxo-3-(4,4,4-trifluorobutyl)benzimidazole-1-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)n1c(=O)n(CCCC(F)(F)F)c2ccccc21)C(N)=O
InChIInChI=1S/C18H23F3N4O3/c1-17(2,3)13(14(22)26)23-15(27)25-12-8-5-4-7-11(12)24(16(25)28)10-6-9-18(19,20)21/h4-5,7-8,13H,6,9-10H2,1-3H3,(H2,22,26)(H,23,27)/t13-/m1/s1
InChIKeyJLDKAJHWWZHQNM-CYBMUJFWSA-N
MW400.40 g/mol
LogP2.60
Rot. Bonds5

About N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-2-oxo-3-(4,4,4-trifluorobutyl)benzimidazole-1-carboxamide

N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-2-oxo-3-(4,4,4-trifluorobutyl)benzimidazole-1-carboxamide (PubChem CID 57435972) has the molecular formula C18H23F3N4O3 and a molecular weight of 400.40 g/mol. Its IUPAC name is N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-2-oxo-3-(4,4,4-trifluorobutyl)benzimidazole-1-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-2-oxo-3-(4,4,4-trifluorobutyl)benzimidazole-1-carboxamide
PubChem CID57435972
Molecular FormulaC18H23F3N4O3
Molecular Weight400.40 g/mol
Exact Mass400.17
IUPAC NameN-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-2-oxo-3-(4,4,4-trifluorobutyl)benzimidazole-1-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)n1c(=O)n(CCCC(F)(F)F)c2ccccc21)C(N)=O
InChIInChI=1S/C18H23F3N4O3/c1-17(2,3)13(14(22)26)23-15(27)25-12-8-5-4-7-11(12)24(16(25)28)10-6-9-18(19,20)21/h4-5,7-8,13H,6,9-10H2,1-3H3,(H2,22,26)(H,23,27)/t13-/m1/s1
InChIKeyJLDKAJHWWZHQNM-CYBMUJFWSA-N
XLogP2.60
TPSA99.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.40
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-2-oxo-3-(4,4,4-trifluorobutyl)benzimidazole-1-carboxamide?
The IUPAC name of N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-2-oxo-3-(4,4,4-trifluorobutyl)benzimidazole-1-carboxamide (CID 57435972) is N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-2-oxo-3-(4,4,4-trifluorobutyl)benzimidazole-1-carboxamide.
What is the SMILES notation for N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-2-oxo-3-(4,4,4-trifluorobutyl)benzimidazole-1-carboxamide?
The canonical SMILES for N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-2-oxo-3-(4,4,4-trifluorobutyl)benzimidazole-1-carboxamide is CC(C)(C)[C@H](NC(=O)n1c(=O)n(CCCC(F)(F)F)c2ccccc21)C(N)=O.
What is the InChIKey of N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-2-oxo-3-(4,4,4-trifluorobutyl)benzimidazole-1-carboxamide?
The InChIKey is JLDKAJHWWZHQNM-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H23F3N4O3/c1-17(2,3)13(14(22)26)23-15(27)25-12-8-5-4-7-11(12)24(16(25)28)10-6-9-18(19,20)21/h4-5,7-8,13H,6,9-10H2,1-3H3,(H2,22,26)(H,23,27)/t13-/m1/s1.
What are the key properties of N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-2-oxo-3-(4,4,4-trifluorobutyl)benzimidazole-1-carboxamide?
N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-2-oxo-3-(4,4,4-trifluorobutyl)benzimidazole-1-carboxamide has a molecular weight of 400.40 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-2-oxo-3-(4,4,4-trifluorobutyl)benzimidazole-1-carboxamide is sourced from PubChem (CID 57435972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).