N-[4-[[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-1-methyl-3H-benzimidazol-1-ium-5-yl]oxy]-2-pyridinyl]acetamide

About N-[4-[[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-1-methyl-3H-benzimidazol-1-ium-5-yl]oxy]-2-pyridinyl]acetamide

N-[4-[[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-1-methyl-3H-benzimidazol-1-ium-5-yl]oxy]-2-pyridinyl]acetamide (PubChem CID 164743471) has the molecular formula C29H33F3N7O2+ and a molecular weight of 568.62 g/mol. Its IUPAC name is N-[4-[[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-1-methyl-3H-benzimidazol-1-ium-5-yl]oxy]-2-pyridinyl]acetamide.

Molecular Properties

Compound Name	N-[4-[[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-1-methyl-3H-benzimidazol-1-ium-5-yl]oxy]-2-pyridinyl]acetamide
PubChem CID	164743471
Molecular Formula	C29H33F3N7O2+
Molecular Weight	568.62 g/mol
Exact Mass	568.26
IUPAC Name	N-[4-[[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-1-methyl-3H-benzimidazol-1-ium-5-yl]oxy]-2-pyridinyl]acetamide
SMILES	CCN1CCN(Cc2ccc(Nc3[nH]c4cc(Oc5ccnc(NC(C)=O)c5)ccc4[n+]3C)cc2C(F)(F)F)CC1
InChI	InChI=1S/C29H32F3N7O2/c1-4-38-11-13-39(14-12-38)18-20-5-6-21(15-24(20)29(30,31)32)35-28-36-25-16-22(7-8-26(25)37(28)3)41-23-9-10-33-27(17-23)34-19(2)40/h5-10,15-17H,4,11-14,18H2,1-3H3,(H2,33,34,35,36,40)/p+1
InChIKey	MVEMMNKADDODID-UHFFFAOYSA-O
XLogP	5.04
TPSA	89.40 Å²
H-Bond Donors	3
H-Bond Acceptors	6
Rotatable Bonds	8
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.62
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-1-methyl-3H-benzimidazol-1-ium-5-yl]oxy]-2-pyridinyl]acetamide?

The IUPAC name of N-[4-[[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-1-methyl-3H-benzimidazol-1-ium-5-yl]oxy]-2-pyridinyl]acetamide (CID 164743471) is N-[4-[[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-1-methyl-3H-benzimidazol-1-ium-5-yl]oxy]-2-pyridinyl]acetamide.

What is the SMILES notation for N-[4-[[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-1-methyl-3H-benzimidazol-1-ium-5-yl]oxy]-2-pyridinyl]acetamide?

The canonical SMILES for N-[4-[[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-1-methyl-3H-benzimidazol-1-ium-5-yl]oxy]-2-pyridinyl]acetamide is CCN1CCN(Cc2ccc(Nc3[nH]c4cc(Oc5ccnc(NC(C)=O)c5)ccc4[n+]3C)cc2C(F)(F)F)CC1.

What is the InChIKey of N-[4-[[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-1-methyl-3H-benzimidazol-1-ium-5-yl]oxy]-2-pyridinyl]acetamide?

The InChIKey is MVEMMNKADDODID-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H32F3N7O2/c1-4-38-11-13-39(14-12-38)18-20-5-6-21(15-24(20)29(30,31)32)35-28-36-25-16-22(7-8-26(25)37(28)3)41-23-9-10-33-27(17-23)34-19(2)40/h5-10,15-17H,4,11-14,18H2,1-3H3,(H2,33,34,35,36,40)/p+1.

What are the key properties of N-[4-[[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-1-methyl-3H-benzimidazol-1-ium-5-yl]oxy]-2-pyridinyl]acetamide?

N-[4-[[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-1-methyl-3H-benzimidazol-1-ium-5-yl]oxy]-2-pyridinyl]acetamide has a molecular weight of 568.62 g/mol, XLogP of 5.04, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-1-methyl-3H-benzimidazol-1-ium-5-yl]oxy]-2-pyridinyl]acetamide is sourced from PubChem (CID 164743471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).