4-[2-(2,6-dichlorophenyl)-4-(6-methoxynaphthalen-2-yl)-1H-imidazol-5-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]pyridin-2-amine;2,2,2-trifluoroacetic acid

C35H35Cl2F3N6O3 — CID 44535859

IUPAC4-[2-(2,6-dichlorophenyl)-4-(6-methoxynaphthalen-2-yl)-1H-imidazol-5-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]pyridin-2-amine;2,2,2-trifluoroacetic acid
SMILESCOc1ccc2cc(-c3nc(-c4c(Cl)cccc4Cl)[nH]c3-c3ccnc(NCCCN4CCN(C)CC4)c3)ccc2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C33H34Cl2N6O.C2HF3O2/c1-40-15-17-41(18-16-40)14-4-12-36-29-21-25(11-13-37-29)32-31(38-33(39-32)30-27(34)5-3-6-28(30)35)24-8-7-23-20-26(42-2)10-9-22(23)19-24;3-2(4,5)1(6)7/h3,5-11,13,19-21H,4,12,14-18H2,1-2H3,(H,36,37)(H,38,39);(H,6,7)
InChIKeyJRJXHWCTNRKVEO-UHFFFAOYSA-N
MW715.60 g/mol
LogP7.96
Rot. Bonds9

About 4-[2-(2,6-dichlorophenyl)-4-(6-methoxynaphthalen-2-yl)-1H-imidazol-5-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]pyridin-2-amine;2,2,2-trifluoroacetic acid

4-[2-(2,6-dichlorophenyl)-4-(6-methoxynaphthalen-2-yl)-1H-imidazol-5-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]pyridin-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 44535859) has the molecular formula C35H35Cl2F3N6O3 and a molecular weight of 715.60 g/mol. Its IUPAC name is 4-[2-(2,6-dichlorophenyl)-4-(6-methoxynaphthalen-2-yl)-1H-imidazol-5-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]pyridin-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[2-(2,6-dichlorophenyl)-4-(6-methoxynaphthalen-2-yl)-1H-imidazol-5-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]pyridin-2-amine;2,2,2-trifluoroacetic acid
PubChem CID44535859
Molecular FormulaC35H35Cl2F3N6O3
Molecular Weight715.60 g/mol
Exact Mass714.21
IUPAC Name4-[2-(2,6-dichlorophenyl)-4-(6-methoxynaphthalen-2-yl)-1H-imidazol-5-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]pyridin-2-amine;2,2,2-trifluoroacetic acid
SMILESCOc1ccc2cc(-c3nc(-c4c(Cl)cccc4Cl)[nH]c3-c3ccnc(NCCCN4CCN(C)CC4)c3)ccc2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C33H34Cl2N6O.C2HF3O2/c1-40-15-17-41(18-16-40)14-4-12-36-29-21-25(11-13-37-29)32-31(38-33(39-32)30-27(34)5-3-6-28(30)35)24-8-7-23-20-26(42-2)10-9-22(23)19-24;3-2(4,5)1(6)7/h3,5-11,13,19-21H,4,12,14-18H2,1-2H3,(H,36,37)(H,38,39);(H,6,7)
InChIKeyJRJXHWCTNRKVEO-UHFFFAOYSA-N
XLogP7.96
TPSA106.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.60
LogP ≤ 57.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 4-[2-(2,6-dichlorophenyl)-4-(6-methoxynaphthalen-2-yl)-1H-imidazol-5-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]pyridin-2-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[2-(2,6-dichlorophenyl)-4-(6-methoxynaphthalen-2-yl)-1H-imidazol-5-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]pyridin-2-amine;2,2,2-trifluoroacetic acid (CID 44535859) is 4-[2-(2,6-dichlorophenyl)-4-(6-methoxynaphthalen-2-yl)-1H-imidazol-5-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]pyridin-2-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[2-(2,6-dichlorophenyl)-4-(6-methoxynaphthalen-2-yl)-1H-imidazol-5-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]pyridin-2-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[2-(2,6-dichlorophenyl)-4-(6-methoxynaphthalen-2-yl)-1H-imidazol-5-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]pyridin-2-amine;2,2,2-trifluoroacetic acid is COc1ccc2cc(-c3nc(-c4c(Cl)cccc4Cl)[nH]c3-c3ccnc(NCCCN4CCN(C)CC4)c3)ccc2c1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[2-(2,6-dichlorophenyl)-4-(6-methoxynaphthalen-2-yl)-1H-imidazol-5-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]pyridin-2-amine;2,2,2-trifluoroacetic acid?
The InChIKey is JRJXHWCTNRKVEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34Cl2N6O.C2HF3O2/c1-40-15-17-41(18-16-40)14-4-12-36-29-21-25(11-13-37-29)32-31(38-33(39-32)30-27(34)5-3-6-28(30)35)24-8-7-23-20-26(42-2)10-9-22(23)19-24;3-2(4,5)1(6)7/h3,5-11,13,19-21H,4,12,14-18H2,1-2H3,(H,36,37)(H,38,39);(H,6,7).
What are the key properties of 4-[2-(2,6-dichlorophenyl)-4-(6-methoxynaphthalen-2-yl)-1H-imidazol-5-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]pyridin-2-amine;2,2,2-trifluoroacetic acid?
4-[2-(2,6-dichlorophenyl)-4-(6-methoxynaphthalen-2-yl)-1H-imidazol-5-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]pyridin-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 715.60 g/mol, XLogP of 7.96, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,6-dichlorophenyl)-4-(6-methoxynaphthalen-2-yl)-1H-imidazol-5-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]pyridin-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44535859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).