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

C36H36Cl2F3N5O3 — CID 44535853

IUPAC4-[2-(2,6-dichlorophenyl)-4-(6-methoxynaphthalen-2-yl)-1H-imidazol-5-yl]-N-[3-(2-methylpiperidin-1-yl)propyl]pyridin-2-amine;2,2,2-trifluoroacetic acid
SMILESCOc1ccc2cc(-c3nc(-c4c(Cl)cccc4Cl)[nH]c3-c3ccnc(NCCCN4CCCCC4C)c3)ccc2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C34H35Cl2N5O.C2HF3O2/c1-22-7-3-4-17-41(22)18-6-15-37-30-21-26(14-16-38-30)33-32(39-34(40-33)31-28(35)8-5-9-29(31)36)25-11-10-24-20-27(42-2)13-12-23(24)19-25;3-2(4,5)1(6)7/h5,8-14,16,19-22H,3-4,6-7,15,17-18H2,1-2H3,(H,37,38)(H,39,40);(H,6,7)
InChIKeyNXMYNDJNAQUNFA-UHFFFAOYSA-N
MW714.62 g/mol
LogP9.58
Rot. Bonds9

About 4-[2-(2,6-dichlorophenyl)-4-(6-methoxynaphthalen-2-yl)-1H-imidazol-5-yl]-N-[3-(2-methylpiperidin-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-(2-methylpiperidin-1-yl)propyl]pyridin-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 44535853) has the molecular formula C36H36Cl2F3N5O3 and a molecular weight of 714.62 g/mol. Its IUPAC name is 4-[2-(2,6-dichlorophenyl)-4-(6-methoxynaphthalen-2-yl)-1H-imidazol-5-yl]-N-[3-(2-methylpiperidin-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-(2-methylpiperidin-1-yl)propyl]pyridin-2-amine;2,2,2-trifluoroacetic acid
PubChem CID44535853
Molecular FormulaC36H36Cl2F3N5O3
Molecular Weight714.62 g/mol
Exact Mass713.21
IUPAC Name4-[2-(2,6-dichlorophenyl)-4-(6-methoxynaphthalen-2-yl)-1H-imidazol-5-yl]-N-[3-(2-methylpiperidin-1-yl)propyl]pyridin-2-amine;2,2,2-trifluoroacetic acid
SMILESCOc1ccc2cc(-c3nc(-c4c(Cl)cccc4Cl)[nH]c3-c3ccnc(NCCCN4CCCCC4C)c3)ccc2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C34H35Cl2N5O.C2HF3O2/c1-22-7-3-4-17-41(22)18-6-15-37-30-21-26(14-16-38-30)33-32(39-34(40-33)31-28(35)8-5-9-29(31)36)25-11-10-24-20-27(42-2)13-12-23(24)19-25;3-2(4,5)1(6)7/h5,8-14,16,19-22H,3-4,6-7,15,17-18H2,1-2H3,(H,37,38)(H,39,40);(H,6,7)
InChIKeyNXMYNDJNAQUNFA-UHFFFAOYSA-N
XLogP9.58
TPSA103.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.62
LogP ≤ 59.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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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-(2-methylpiperidin-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-(2-methylpiperidin-1-yl)propyl]pyridin-2-amine;2,2,2-trifluoroacetic acid (CID 44535853) is 4-[2-(2,6-dichlorophenyl)-4-(6-methoxynaphthalen-2-yl)-1H-imidazol-5-yl]-N-[3-(2-methylpiperidin-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-(2-methylpiperidin-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-(2-methylpiperidin-1-yl)propyl]pyridin-2-amine;2,2,2-trifluoroacetic acid is COc1ccc2cc(-c3nc(-c4c(Cl)cccc4Cl)[nH]c3-c3ccnc(NCCCN4CCCCC4C)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-(2-methylpiperidin-1-yl)propyl]pyridin-2-amine;2,2,2-trifluoroacetic acid?
The InChIKey is NXMYNDJNAQUNFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35Cl2N5O.C2HF3O2/c1-22-7-3-4-17-41(22)18-6-15-37-30-21-26(14-16-38-30)33-32(39-34(40-33)31-28(35)8-5-9-29(31)36)25-11-10-24-20-27(42-2)13-12-23(24)19-25;3-2(4,5)1(6)7/h5,8-14,16,19-22H,3-4,6-7,15,17-18H2,1-2H3,(H,37,38)(H,39,40);(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-(2-methylpiperidin-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-(2-methylpiperidin-1-yl)propyl]pyridin-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 714.62 g/mol, XLogP of 9.58, 9 rotatable bonds, 3 hydrogen bond donors, and 6 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-(2-methylpiperidin-1-yl)propyl]pyridin-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44535853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).