2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]acetamide;dihydrochloride

C16H22Cl2F3N5O — CID 120771279

IUPAC2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]acetamide;dihydrochloride
SMILESCC1(CN)CCN(CC(=O)Nc2ccc3nc(C(F)(F)F)[nH]c3c2)C1.Cl.Cl
InChIInChI=1S/C16H20F3N5O.2ClH/c1-15(8-20)4-5-24(9-15)7-13(25)21-10-2-3-11-12(6-10)23-14(22-11)16(17,18)19;;/h2-3,6H,4-5,7-9,20H2,1H3,(H,21,25)(H,22,23);2*1H
InChIKeyIEDMKWFAGQMMST-UHFFFAOYSA-N
MW428.29 g/mol
LogP3.03
Rot. Bonds4

About 2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]acetamide;dihydrochloride

2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]acetamide;dihydrochloride (PubChem CID 120771279) has the molecular formula C16H22Cl2F3N5O and a molecular weight of 428.29 g/mol. Its IUPAC name is 2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]acetamide;dihydrochloride.

Molecular Properties

Compound Name2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]acetamide;dihydrochloride
PubChem CID120771279
Molecular FormulaC16H22Cl2F3N5O
Molecular Weight428.29 g/mol
Exact Mass427.12
IUPAC Name2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]acetamide;dihydrochloride
SMILESCC1(CN)CCN(CC(=O)Nc2ccc3nc(C(F)(F)F)[nH]c3c2)C1.Cl.Cl
InChIInChI=1S/C16H20F3N5O.2ClH/c1-15(8-20)4-5-24(9-15)7-13(25)21-10-2-3-11-12(6-10)23-14(22-11)16(17,18)19;;/h2-3,6H,4-5,7-9,20H2,1H3,(H,21,25)(H,22,23);2*1H
InChIKeyIEDMKWFAGQMMST-UHFFFAOYSA-N
XLogP3.03
TPSA87.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.29
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]acetamide;dihydrochloride?
The IUPAC name of 2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]acetamide;dihydrochloride (CID 120771279) is 2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]acetamide;dihydrochloride.
What is the SMILES notation for 2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]acetamide;dihydrochloride?
The canonical SMILES for 2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]acetamide;dihydrochloride is CC1(CN)CCN(CC(=O)Nc2ccc3nc(C(F)(F)F)[nH]c3c2)C1.Cl.Cl.
What is the InChIKey of 2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]acetamide;dihydrochloride?
The InChIKey is IEDMKWFAGQMMST-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3N5O.2ClH/c1-15(8-20)4-5-24(9-15)7-13(25)21-10-2-3-11-12(6-10)23-14(22-11)16(17,18)19;;/h2-3,6H,4-5,7-9,20H2,1H3,(H,21,25)(H,22,23);2*1H.
What are the key properties of 2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]acetamide;dihydrochloride?
2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]acetamide;dihydrochloride has a molecular weight of 428.29 g/mol, XLogP of 3.03, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]acetamide;dihydrochloride is sourced from PubChem (CID 120771279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).