N-(3H-benzimidazol-5-ylmethyl)-1-benzyl-5,5-dimethylpyrrolidin-3-amine;2,2,2-trifluoroacetic acid

C23H27F3N4O2 — CID 166307311

IUPACN-(3H-benzimidazol-5-ylmethyl)-1-benzyl-5,5-dimethylpyrrolidin-3-amine;2,2,2-trifluoroacetic acid
SMILESCC1(C)CC(NCc2ccc3nc[nH]c3c2)CN1Cc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H26N4.C2HF3O2/c1-21(2)11-18(14-25(21)13-16-6-4-3-5-7-16)22-12-17-8-9-19-20(10-17)24-15-23-19;3-2(4,5)1(6)7/h3-10,15,18,22H,11-14H2,1-2H3,(H,23,24);(H,6,7)
InChIKeyNTOMCBOQZXJUMP-UHFFFAOYSA-N
MW448.49 g/mol
LogP4.34
Rot. Bonds5

About N-(3H-benzimidazol-5-ylmethyl)-1-benzyl-5,5-dimethylpyrrolidin-3-amine;2,2,2-trifluoroacetic acid

N-(3H-benzimidazol-5-ylmethyl)-1-benzyl-5,5-dimethylpyrrolidin-3-amine;2,2,2-trifluoroacetic acid (PubChem CID 166307311) has the molecular formula C23H27F3N4O2 and a molecular weight of 448.49 g/mol. Its IUPAC name is N-(3H-benzimidazol-5-ylmethyl)-1-benzyl-5,5-dimethylpyrrolidin-3-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(3H-benzimidazol-5-ylmethyl)-1-benzyl-5,5-dimethylpyrrolidin-3-amine;2,2,2-trifluoroacetic acid
PubChem CID166307311
Molecular FormulaC23H27F3N4O2
Molecular Weight448.49 g/mol
Exact Mass448.21
IUPAC NameN-(3H-benzimidazol-5-ylmethyl)-1-benzyl-5,5-dimethylpyrrolidin-3-amine;2,2,2-trifluoroacetic acid
SMILESCC1(C)CC(NCc2ccc3nc[nH]c3c2)CN1Cc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H26N4.C2HF3O2/c1-21(2)11-18(14-25(21)13-16-6-4-3-5-7-16)22-12-17-8-9-19-20(10-17)24-15-23-19;3-2(4,5)1(6)7/h3-10,15,18,22H,11-14H2,1-2H3,(H,23,24);(H,6,7)
InChIKeyNTOMCBOQZXJUMP-UHFFFAOYSA-N
XLogP4.34
TPSA81.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.49
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3H-benzimidazol-5-ylmethyl)-1-benzyl-5,5-dimethylpyrrolidin-3-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(3H-benzimidazol-5-ylmethyl)-1-benzyl-5,5-dimethylpyrrolidin-3-amine;2,2,2-trifluoroacetic acid (CID 166307311) is N-(3H-benzimidazol-5-ylmethyl)-1-benzyl-5,5-dimethylpyrrolidin-3-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(3H-benzimidazol-5-ylmethyl)-1-benzyl-5,5-dimethylpyrrolidin-3-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(3H-benzimidazol-5-ylmethyl)-1-benzyl-5,5-dimethylpyrrolidin-3-amine;2,2,2-trifluoroacetic acid is CC1(C)CC(NCc2ccc3nc[nH]c3c2)CN1Cc1ccccc1.O=C(O)C(F)(F)F.
What is the InChIKey of N-(3H-benzimidazol-5-ylmethyl)-1-benzyl-5,5-dimethylpyrrolidin-3-amine;2,2,2-trifluoroacetic acid?
The InChIKey is NTOMCBOQZXJUMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4.C2HF3O2/c1-21(2)11-18(14-25(21)13-16-6-4-3-5-7-16)22-12-17-8-9-19-20(10-17)24-15-23-19;3-2(4,5)1(6)7/h3-10,15,18,22H,11-14H2,1-2H3,(H,23,24);(H,6,7).
What are the key properties of N-(3H-benzimidazol-5-ylmethyl)-1-benzyl-5,5-dimethylpyrrolidin-3-amine;2,2,2-trifluoroacetic acid?
N-(3H-benzimidazol-5-ylmethyl)-1-benzyl-5,5-dimethylpyrrolidin-3-amine;2,2,2-trifluoroacetic acid has a molecular weight of 448.49 g/mol, XLogP of 4.34, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3H-benzimidazol-5-ylmethyl)-1-benzyl-5,5-dimethylpyrrolidin-3-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166307311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).