1-[3-[1-(difluoromethyl)benzimidazol-2-yl]phenyl]-N,N-dimethylpyrrolidin-3-amine;formic acid

C21H24F2N4O2 — CID 161256916

IUPAC1-[3-[1-(difluoromethyl)benzimidazol-2-yl]phenyl]-N,N-dimethylpyrrolidin-3-amine;formic acid
SMILESCN(C)C1CCN(c2cccc(-c3nc4ccccc4n3C(F)F)c2)C1.O=CO
InChIInChI=1S/C20H22F2N4.CH2O2/c1-24(2)16-10-11-25(13-16)15-7-5-6-14(12-15)19-23-17-8-3-4-9-18(17)26(19)20(21)22;2-1-3/h3-9,12,16,20H,10-11,13H2,1-2H3;1H,(H,2,3)
InChIKeyVCAVGIQRNSPFQU-UHFFFAOYSA-N
MW402.45 g/mol
LogP3.94
Rot. Bonds4

About 1-[3-[1-(difluoromethyl)benzimidazol-2-yl]phenyl]-N,N-dimethylpyrrolidin-3-amine;formic acid

1-[3-[1-(difluoromethyl)benzimidazol-2-yl]phenyl]-N,N-dimethylpyrrolidin-3-amine;formic acid (PubChem CID 161256916) has the molecular formula C21H24F2N4O2 and a molecular weight of 402.45 g/mol. Its IUPAC name is 1-[3-[1-(difluoromethyl)benzimidazol-2-yl]phenyl]-N,N-dimethylpyrrolidin-3-amine;formic acid.

Molecular Properties

Compound Name1-[3-[1-(difluoromethyl)benzimidazol-2-yl]phenyl]-N,N-dimethylpyrrolidin-3-amine;formic acid
PubChem CID161256916
Molecular FormulaC21H24F2N4O2
Molecular Weight402.45 g/mol
Exact Mass402.19
IUPAC Name1-[3-[1-(difluoromethyl)benzimidazol-2-yl]phenyl]-N,N-dimethylpyrrolidin-3-amine;formic acid
SMILESCN(C)C1CCN(c2cccc(-c3nc4ccccc4n3C(F)F)c2)C1.O=CO
InChIInChI=1S/C20H22F2N4.CH2O2/c1-24(2)16-10-11-25(13-16)15-7-5-6-14(12-15)19-23-17-8-3-4-9-18(17)26(19)20(21)22;2-1-3/h3-9,12,16,20H,10-11,13H2,1-2H3;1H,(H,2,3)
InChIKeyVCAVGIQRNSPFQU-UHFFFAOYSA-N
XLogP3.94
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[1-(difluoromethyl)benzimidazol-2-yl]phenyl]-N,N-dimethylpyrrolidin-3-amine;formic acid?
The IUPAC name of 1-[3-[1-(difluoromethyl)benzimidazol-2-yl]phenyl]-N,N-dimethylpyrrolidin-3-amine;formic acid (CID 161256916) is 1-[3-[1-(difluoromethyl)benzimidazol-2-yl]phenyl]-N,N-dimethylpyrrolidin-3-amine;formic acid.
What is the SMILES notation for 1-[3-[1-(difluoromethyl)benzimidazol-2-yl]phenyl]-N,N-dimethylpyrrolidin-3-amine;formic acid?
The canonical SMILES for 1-[3-[1-(difluoromethyl)benzimidazol-2-yl]phenyl]-N,N-dimethylpyrrolidin-3-amine;formic acid is CN(C)C1CCN(c2cccc(-c3nc4ccccc4n3C(F)F)c2)C1.O=CO.
What is the InChIKey of 1-[3-[1-(difluoromethyl)benzimidazol-2-yl]phenyl]-N,N-dimethylpyrrolidin-3-amine;formic acid?
The InChIKey is VCAVGIQRNSPFQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N4.CH2O2/c1-24(2)16-10-11-25(13-16)15-7-5-6-14(12-15)19-23-17-8-3-4-9-18(17)26(19)20(21)22;2-1-3/h3-9,12,16,20H,10-11,13H2,1-2H3;1H,(H,2,3).
What are the key properties of 1-[3-[1-(difluoromethyl)benzimidazol-2-yl]phenyl]-N,N-dimethylpyrrolidin-3-amine;formic acid?
1-[3-[1-(difluoromethyl)benzimidazol-2-yl]phenyl]-N,N-dimethylpyrrolidin-3-amine;formic acid has a molecular weight of 402.45 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[1-(difluoromethyl)benzimidazol-2-yl]phenyl]-N,N-dimethylpyrrolidin-3-amine;formic acid is sourced from PubChem (CID 161256916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).