N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[2-[2,4-bis(trifluoromethyl)phenyl]-4,5-bis(4-chlorophenyl)imidazol-1-yl]methyl]benzamide

C37H32Cl2F6N4O3 — CID 122436619

IUPACN-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[2-[2,4-bis(trifluoromethyl)phenyl]-4,5-bis(4-chlorophenyl)imidazol-1-yl]methyl]benzamide
SMILESNCCOCCOCCNC(=O)c1ccc(Cn2c(-c3ccc(C(F)(F)F)cc3C(F)(F)F)nc(-c3ccc(Cl)cc3)c2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C37H32Cl2F6N4O3/c38-28-10-5-24(6-11-28)32-33(25-7-12-29(39)13-8-25)49(34(48-32)30-14-9-27(36(40,41)42)21-31(30)37(43,44)45)22-23-1-3-26(4-2-23)35(50)47-16-18-52-20-19-51-17-15-46/h1-14,21H,15-20,22,46H2,(H,47,50)
InChIKeyCCPCHCNYFTWZOO-UHFFFAOYSA-N
MW765.58 g/mol
LogP9.00
Rot. Bonds14

About N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[2-[2,4-bis(trifluoromethyl)phenyl]-4,5-bis(4-chlorophenyl)imidazol-1-yl]methyl]benzamide

N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[2-[2,4-bis(trifluoromethyl)phenyl]-4,5-bis(4-chlorophenyl)imidazol-1-yl]methyl]benzamide (PubChem CID 122436619) has the molecular formula C37H32Cl2F6N4O3 and a molecular weight of 765.58 g/mol. Its IUPAC name is N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[2-[2,4-bis(trifluoromethyl)phenyl]-4,5-bis(4-chlorophenyl)imidazol-1-yl]methyl]benzamide.

Molecular Properties

Compound NameN-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[2-[2,4-bis(trifluoromethyl)phenyl]-4,5-bis(4-chlorophenyl)imidazol-1-yl]methyl]benzamide
PubChem CID122436619
Molecular FormulaC37H32Cl2F6N4O3
Molecular Weight765.58 g/mol
Exact Mass764.18
IUPAC NameN-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[2-[2,4-bis(trifluoromethyl)phenyl]-4,5-bis(4-chlorophenyl)imidazol-1-yl]methyl]benzamide
SMILESNCCOCCOCCNC(=O)c1ccc(Cn2c(-c3ccc(C(F)(F)F)cc3C(F)(F)F)nc(-c3ccc(Cl)cc3)c2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C37H32Cl2F6N4O3/c38-28-10-5-24(6-11-28)32-33(25-7-12-29(39)13-8-25)49(34(48-32)30-14-9-27(36(40,41)42)21-31(30)37(43,44)45)22-23-1-3-26(4-2-23)35(50)47-16-18-52-20-19-51-17-15-46/h1-14,21H,15-20,22,46H2,(H,47,50)
InChIKeyCCPCHCNYFTWZOO-UHFFFAOYSA-N
XLogP9.00
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.58
LogP ≤ 59.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[2-[2,4-bis(trifluoromethyl)phenyl]-4,5-bis(4-chlorophenyl)imidazol-1-yl]methyl]benzamide?
The IUPAC name of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[2-[2,4-bis(trifluoromethyl)phenyl]-4,5-bis(4-chlorophenyl)imidazol-1-yl]methyl]benzamide (CID 122436619) is N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[2-[2,4-bis(trifluoromethyl)phenyl]-4,5-bis(4-chlorophenyl)imidazol-1-yl]methyl]benzamide.
What is the SMILES notation for N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[2-[2,4-bis(trifluoromethyl)phenyl]-4,5-bis(4-chlorophenyl)imidazol-1-yl]methyl]benzamide?
The canonical SMILES for N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[2-[2,4-bis(trifluoromethyl)phenyl]-4,5-bis(4-chlorophenyl)imidazol-1-yl]methyl]benzamide is NCCOCCOCCNC(=O)c1ccc(Cn2c(-c3ccc(C(F)(F)F)cc3C(F)(F)F)nc(-c3ccc(Cl)cc3)c2-c2ccc(Cl)cc2)cc1.
What is the InChIKey of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[2-[2,4-bis(trifluoromethyl)phenyl]-4,5-bis(4-chlorophenyl)imidazol-1-yl]methyl]benzamide?
The InChIKey is CCPCHCNYFTWZOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32Cl2F6N4O3/c38-28-10-5-24(6-11-28)32-33(25-7-12-29(39)13-8-25)49(34(48-32)30-14-9-27(36(40,41)42)21-31(30)37(43,44)45)22-23-1-3-26(4-2-23)35(50)47-16-18-52-20-19-51-17-15-46/h1-14,21H,15-20,22,46H2,(H,47,50).
What are the key properties of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[2-[2,4-bis(trifluoromethyl)phenyl]-4,5-bis(4-chlorophenyl)imidazol-1-yl]methyl]benzamide?
N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[2-[2,4-bis(trifluoromethyl)phenyl]-4,5-bis(4-chlorophenyl)imidazol-1-yl]methyl]benzamide has a molecular weight of 765.58 g/mol, XLogP of 9.00, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[2-[2,4-bis(trifluoromethyl)phenyl]-4,5-bis(4-chlorophenyl)imidazol-1-yl]methyl]benzamide is sourced from PubChem (CID 122436619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).