bis(N-[1-[3-(4-methylpiperazin-1-yl)propyl]-5-(trifluoromethyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide);hydrate

C48H52F12N10O3 — CID 88821868

IUPACbis(N-[1-[3-(4-methylpiperazin-1-yl)propyl]-5-(trifluoromethyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide);hydrate
SMILESCN1CCN(CCCn2c(NC(=O)c3cccc(C(F)(F)F)c3)nc3cc(C(F)(F)F)ccc32)CC1.CN1CCN(CCCn2c(NC(=O)c3cccc(C(F)(F)F)c3)nc3cc(C(F)(F)F)ccc32)CC1.O
InChIInChI=1S/2C24H25F6N5O.H2O/c2*1-33-10-12-34(13-11-33)8-3-9-35-20-7-6-18(24(28,29)30)15-19(20)31-22(35)32-21(36)16-4-2-5-17(14-16)23(25,26)27;/h2*2,4-7,14-15H,3,8-13H2,1H3,(H,31,32,36);1H2
InChIKeyAGRXQEIETUGPQU-UHFFFAOYSA-N
MW1044.99 g/mol
LogP9.10
Rot. Bonds12

About bis(N-[1-[3-(4-methylpiperazin-1-yl)propyl]-5-(trifluoromethyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide);hydrate

bis(N-[1-[3-(4-methylpiperazin-1-yl)propyl]-5-(trifluoromethyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide);hydrate (PubChem CID 88821868) has the molecular formula C48H52F12N10O3 and a molecular weight of 1044.99 g/mol. Its IUPAC name is bis(N-[1-[3-(4-methylpiperazin-1-yl)propyl]-5-(trifluoromethyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide);hydrate.

Molecular Properties

Compound Namebis(N-[1-[3-(4-methylpiperazin-1-yl)propyl]-5-(trifluoromethyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide);hydrate
PubChem CID88821868
Molecular FormulaC48H52F12N10O3
Molecular Weight1044.99 g/mol
Exact Mass1044.40
IUPAC Namebis(N-[1-[3-(4-methylpiperazin-1-yl)propyl]-5-(trifluoromethyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide);hydrate
SMILESCN1CCN(CCCn2c(NC(=O)c3cccc(C(F)(F)F)c3)nc3cc(C(F)(F)F)ccc32)CC1.CN1CCN(CCCn2c(NC(=O)c3cccc(C(F)(F)F)c3)nc3cc(C(F)(F)F)ccc32)CC1.O
InChIInChI=1S/2C24H25F6N5O.H2O/c2*1-33-10-12-34(13-11-33)8-3-9-35-20-7-6-18(24(28,29)30)15-19(20)31-22(35)32-21(36)16-4-2-5-17(14-16)23(25,26)27;/h2*2,4-7,14-15H,3,8-13H2,1H3,(H,31,32,36);1H2
InChIKeyAGRXQEIETUGPQU-UHFFFAOYSA-N
XLogP9.10
TPSA138.30 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001044.99
LogP ≤ 59.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of bis(N-[1-[3-(4-methylpiperazin-1-yl)propyl]-5-(trifluoromethyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide);hydrate?
The IUPAC name of bis(N-[1-[3-(4-methylpiperazin-1-yl)propyl]-5-(trifluoromethyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide);hydrate (CID 88821868) is bis(N-[1-[3-(4-methylpiperazin-1-yl)propyl]-5-(trifluoromethyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide);hydrate.
What is the SMILES notation for bis(N-[1-[3-(4-methylpiperazin-1-yl)propyl]-5-(trifluoromethyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide);hydrate?
The canonical SMILES for bis(N-[1-[3-(4-methylpiperazin-1-yl)propyl]-5-(trifluoromethyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide);hydrate is CN1CCN(CCCn2c(NC(=O)c3cccc(C(F)(F)F)c3)nc3cc(C(F)(F)F)ccc32)CC1.CN1CCN(CCCn2c(NC(=O)c3cccc(C(F)(F)F)c3)nc3cc(C(F)(F)F)ccc32)CC1.O.
What is the InChIKey of bis(N-[1-[3-(4-methylpiperazin-1-yl)propyl]-5-(trifluoromethyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide);hydrate?
The InChIKey is AGRXQEIETUGPQU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H25F6N5O.H2O/c2*1-33-10-12-34(13-11-33)8-3-9-35-20-7-6-18(24(28,29)30)15-19(20)31-22(35)32-21(36)16-4-2-5-17(14-16)23(25,26)27;/h2*2,4-7,14-15H,3,8-13H2,1H3,(H,31,32,36);1H2.
What are the key properties of bis(N-[1-[3-(4-methylpiperazin-1-yl)propyl]-5-(trifluoromethyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide);hydrate?
bis(N-[1-[3-(4-methylpiperazin-1-yl)propyl]-5-(trifluoromethyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide);hydrate has a molecular weight of 1044.99 g/mol, XLogP of 9.10, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N-[1-[3-(4-methylpiperazin-1-yl)propyl]-5-(trifluoromethyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide);hydrate is sourced from PubChem (CID 88821868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).