N-[3-[methyl-[3-[[6-(trifluoromethyl)acridine-4-carbonyl]amino]propyl]amino]propyl]-6-(trifluoromethyl)acridine-4-carboxamide

C37H31F6N5O2 — CID 10842361

IUPACN-[3-[methyl-[3-[[6-(trifluoromethyl)acridine-4-carbonyl]amino]propyl]amino]propyl]-6-(trifluoromethyl)acridine-4-carboxamide
SMILESCN(CCCNC(=O)c1cccc2cc3ccc(C(F)(F)F)cc3nc12)CCCNC(=O)c1cccc2cc3ccc(C(F)(F)F)cc3nc12
InChIInChI=1S/C37H31F6N5O2/c1-48(16-4-14-44-34(49)28-8-2-6-24-18-22-10-12-26(36(38,39)40)20-30(22)46-32(24)28)17-5-15-45-35(50)29-9-3-7-25-19-23-11-13-27(37(41,42)43)21-31(23)47-33(25)29/h2-3,6-13,18-21H,4-5,14-17H2,1H3,(H,44,49)(H,45,50)
InChIKeyAQJHIJOMUCHDIE-UHFFFAOYSA-N
MW691.68 g/mol
LogP8.00
Rot. Bonds10

About N-[3-[methyl-[3-[[6-(trifluoromethyl)acridine-4-carbonyl]amino]propyl]amino]propyl]-6-(trifluoromethyl)acridine-4-carboxamide

N-[3-[methyl-[3-[[6-(trifluoromethyl)acridine-4-carbonyl]amino]propyl]amino]propyl]-6-(trifluoromethyl)acridine-4-carboxamide (PubChem CID 10842361) has the molecular formula C37H31F6N5O2 and a molecular weight of 691.68 g/mol. Its IUPAC name is N-[3-[methyl-[3-[[6-(trifluoromethyl)acridine-4-carbonyl]amino]propyl]amino]propyl]-6-(trifluoromethyl)acridine-4-carboxamide.

Molecular Properties

Compound NameN-[3-[methyl-[3-[[6-(trifluoromethyl)acridine-4-carbonyl]amino]propyl]amino]propyl]-6-(trifluoromethyl)acridine-4-carboxamide
PubChem CID10842361
Molecular FormulaC37H31F6N5O2
Molecular Weight691.68 g/mol
Exact Mass691.24
IUPAC NameN-[3-[methyl-[3-[[6-(trifluoromethyl)acridine-4-carbonyl]amino]propyl]amino]propyl]-6-(trifluoromethyl)acridine-4-carboxamide
SMILESCN(CCCNC(=O)c1cccc2cc3ccc(C(F)(F)F)cc3nc12)CCCNC(=O)c1cccc2cc3ccc(C(F)(F)F)cc3nc12
InChIInChI=1S/C37H31F6N5O2/c1-48(16-4-14-44-34(49)28-8-2-6-24-18-22-10-12-26(36(38,39)40)20-30(22)46-32(24)28)17-5-15-45-35(50)29-9-3-7-25-19-23-11-13-27(37(41,42)43)21-31(23)47-33(25)29/h2-3,6-13,18-21H,4-5,14-17H2,1H3,(H,44,49)(H,45,50)
InChIKeyAQJHIJOMUCHDIE-UHFFFAOYSA-N
XLogP8.00
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.68
LogP ≤ 58.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[methyl-[3-[[6-(trifluoromethyl)acridine-4-carbonyl]amino]propyl]amino]propyl]-6-(trifluoromethyl)acridine-4-carboxamide?
The IUPAC name of N-[3-[methyl-[3-[[6-(trifluoromethyl)acridine-4-carbonyl]amino]propyl]amino]propyl]-6-(trifluoromethyl)acridine-4-carboxamide (CID 10842361) is N-[3-[methyl-[3-[[6-(trifluoromethyl)acridine-4-carbonyl]amino]propyl]amino]propyl]-6-(trifluoromethyl)acridine-4-carboxamide.
What is the SMILES notation for N-[3-[methyl-[3-[[6-(trifluoromethyl)acridine-4-carbonyl]amino]propyl]amino]propyl]-6-(trifluoromethyl)acridine-4-carboxamide?
The canonical SMILES for N-[3-[methyl-[3-[[6-(trifluoromethyl)acridine-4-carbonyl]amino]propyl]amino]propyl]-6-(trifluoromethyl)acridine-4-carboxamide is CN(CCCNC(=O)c1cccc2cc3ccc(C(F)(F)F)cc3nc12)CCCNC(=O)c1cccc2cc3ccc(C(F)(F)F)cc3nc12.
What is the InChIKey of N-[3-[methyl-[3-[[6-(trifluoromethyl)acridine-4-carbonyl]amino]propyl]amino]propyl]-6-(trifluoromethyl)acridine-4-carboxamide?
The InChIKey is AQJHIJOMUCHDIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H31F6N5O2/c1-48(16-4-14-44-34(49)28-8-2-6-24-18-22-10-12-26(36(38,39)40)20-30(22)46-32(24)28)17-5-15-45-35(50)29-9-3-7-25-19-23-11-13-27(37(41,42)43)21-31(23)47-33(25)29/h2-3,6-13,18-21H,4-5,14-17H2,1H3,(H,44,49)(H,45,50).
What are the key properties of N-[3-[methyl-[3-[[6-(trifluoromethyl)acridine-4-carbonyl]amino]propyl]amino]propyl]-6-(trifluoromethyl)acridine-4-carboxamide?
N-[3-[methyl-[3-[[6-(trifluoromethyl)acridine-4-carbonyl]amino]propyl]amino]propyl]-6-(trifluoromethyl)acridine-4-carboxamide has a molecular weight of 691.68 g/mol, XLogP of 8.00, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[methyl-[3-[[6-(trifluoromethyl)acridine-4-carbonyl]amino]propyl]amino]propyl]-6-(trifluoromethyl)acridine-4-carboxamide is sourced from PubChem (CID 10842361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).