5-amino-1-methyl-3-[[(2S)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]methyl]benzimidazol-2-one

C15H19F3N4O — CID 135386971

IUPAC5-amino-1-methyl-3-[[(2S)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]methyl]benzimidazol-2-one
SMILESCn1c(=O)n(C[C@@H]2CCCN2CC(F)(F)F)c2cc(N)ccc21
InChIInChI=1S/C15H19F3N4O/c1-20-12-5-4-10(19)7-13(12)22(14(20)23)8-11-3-2-6-21(11)9-15(16,17)18/h4-5,7,11H,2-3,6,8-9,19H2,1H3/t11-/m0/s1
InChIKeyVYLISYCUZFCQER-NSHDSACASA-N
MW328.34 g/mol
LogP1.95
Rot. Bonds3

About 5-amino-1-methyl-3-[[(2S)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]methyl]benzimidazol-2-one

5-amino-1-methyl-3-[[(2S)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]methyl]benzimidazol-2-one (PubChem CID 135386971) has the molecular formula C15H19F3N4O and a molecular weight of 328.34 g/mol. Its IUPAC name is 5-amino-1-methyl-3-[[(2S)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]methyl]benzimidazol-2-one.

Molecular Properties

Compound Name5-amino-1-methyl-3-[[(2S)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]methyl]benzimidazol-2-one
PubChem CID135386971
Molecular FormulaC15H19F3N4O
Molecular Weight328.34 g/mol
Exact Mass328.15
IUPAC Name5-amino-1-methyl-3-[[(2S)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]methyl]benzimidazol-2-one
SMILESCn1c(=O)n(C[C@@H]2CCCN2CC(F)(F)F)c2cc(N)ccc21
InChIInChI=1S/C15H19F3N4O/c1-20-12-5-4-10(19)7-13(12)22(14(20)23)8-11-3-2-6-21(11)9-15(16,17)18/h4-5,7,11H,2-3,6,8-9,19H2,1H3/t11-/m0/s1
InChIKeyVYLISYCUZFCQER-NSHDSACASA-N
XLogP1.95
TPSA56.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.34
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-methyl-3-[[(2S)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]methyl]benzimidazol-2-one?
The IUPAC name of 5-amino-1-methyl-3-[[(2S)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]methyl]benzimidazol-2-one (CID 135386971) is 5-amino-1-methyl-3-[[(2S)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]methyl]benzimidazol-2-one.
What is the SMILES notation for 5-amino-1-methyl-3-[[(2S)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]methyl]benzimidazol-2-one?
The canonical SMILES for 5-amino-1-methyl-3-[[(2S)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]methyl]benzimidazol-2-one is Cn1c(=O)n(C[C@@H]2CCCN2CC(F)(F)F)c2cc(N)ccc21.
What is the InChIKey of 5-amino-1-methyl-3-[[(2S)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]methyl]benzimidazol-2-one?
The InChIKey is VYLISYCUZFCQER-NSHDSACASA-N. The full InChI is InChI=1S/C15H19F3N4O/c1-20-12-5-4-10(19)7-13(12)22(14(20)23)8-11-3-2-6-21(11)9-15(16,17)18/h4-5,7,11H,2-3,6,8-9,19H2,1H3/t11-/m0/s1.
What are the key properties of 5-amino-1-methyl-3-[[(2S)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]methyl]benzimidazol-2-one?
5-amino-1-methyl-3-[[(2S)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]methyl]benzimidazol-2-one has a molecular weight of 328.34 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-methyl-3-[[(2S)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]methyl]benzimidazol-2-one is sourced from PubChem (CID 135386971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).