N-[4,6-bis[bis(cyclohexanecarbonyl)amino]-1,3,5-triazin-2-yl]-N-(cyclohexanecarbonyl)cyclohexanecarboxamide

C45H66N6O6 — CID 70872087

IUPACN-[4,6-bis[bis(cyclohexanecarbonyl)amino]-1,3,5-triazin-2-yl]-N-(cyclohexanecarbonyl)cyclohexanecarboxamide
SMILESO=C(C1CCCCC1)N(C(=O)C1CCCCC1)c1nc(N(C(=O)C2CCCCC2)C(=O)C2CCCCC2)nc(N(C(=O)C2CCCCC2)C(=O)C2CCCCC2)n1
InChIInChI=1S/C45H66N6O6/c52-37(31-19-7-1-8-20-31)49(38(53)32-21-9-2-10-22-32)43-46-44(50(39(54)33-23-11-3-12-24-33)40(55)34-25-13-4-14-26-34)48-45(47-43)51(41(56)35-27-15-5-16-28-35)42(57)36-29-17-6-18-30-36/h31-36H,1-30H2
InChIKeyNYVJQNOUNUUBBW-UHFFFAOYSA-N
MW787.06 g/mol
LogP8.93
Rot. Bonds9

About N-[4,6-bis[bis(cyclohexanecarbonyl)amino]-1,3,5-triazin-2-yl]-N-(cyclohexanecarbonyl)cyclohexanecarboxamide

N-[4,6-bis[bis(cyclohexanecarbonyl)amino]-1,3,5-triazin-2-yl]-N-(cyclohexanecarbonyl)cyclohexanecarboxamide (PubChem CID 70872087) has the molecular formula C45H66N6O6 and a molecular weight of 787.06 g/mol. Its IUPAC name is N-[4,6-bis[bis(cyclohexanecarbonyl)amino]-1,3,5-triazin-2-yl]-N-(cyclohexanecarbonyl)cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[4,6-bis[bis(cyclohexanecarbonyl)amino]-1,3,5-triazin-2-yl]-N-(cyclohexanecarbonyl)cyclohexanecarboxamide
PubChem CID70872087
Molecular FormulaC45H66N6O6
Molecular Weight787.06 g/mol
Exact Mass786.50
IUPAC NameN-[4,6-bis[bis(cyclohexanecarbonyl)amino]-1,3,5-triazin-2-yl]-N-(cyclohexanecarbonyl)cyclohexanecarboxamide
SMILESO=C(C1CCCCC1)N(C(=O)C1CCCCC1)c1nc(N(C(=O)C2CCCCC2)C(=O)C2CCCCC2)nc(N(C(=O)C2CCCCC2)C(=O)C2CCCCC2)n1
InChIInChI=1S/C45H66N6O6/c52-37(31-19-7-1-8-20-31)49(38(53)32-21-9-2-10-22-32)43-46-44(50(39(54)33-23-11-3-12-24-33)40(55)34-25-13-4-14-26-34)48-45(47-43)51(41(56)35-27-15-5-16-28-35)42(57)36-29-17-6-18-30-36/h31-36H,1-30H2
InChIKeyNYVJQNOUNUUBBW-UHFFFAOYSA-N
XLogP8.93
TPSA150.81 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.06
LogP ≤ 58.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4,6-bis[bis(cyclohexanecarbonyl)amino]-1,3,5-triazin-2-yl]-N-(cyclohexanecarbonyl)cyclohexanecarboxamide?
The IUPAC name of N-[4,6-bis[bis(cyclohexanecarbonyl)amino]-1,3,5-triazin-2-yl]-N-(cyclohexanecarbonyl)cyclohexanecarboxamide (CID 70872087) is N-[4,6-bis[bis(cyclohexanecarbonyl)amino]-1,3,5-triazin-2-yl]-N-(cyclohexanecarbonyl)cyclohexanecarboxamide.
What is the SMILES notation for N-[4,6-bis[bis(cyclohexanecarbonyl)amino]-1,3,5-triazin-2-yl]-N-(cyclohexanecarbonyl)cyclohexanecarboxamide?
The canonical SMILES for N-[4,6-bis[bis(cyclohexanecarbonyl)amino]-1,3,5-triazin-2-yl]-N-(cyclohexanecarbonyl)cyclohexanecarboxamide is O=C(C1CCCCC1)N(C(=O)C1CCCCC1)c1nc(N(C(=O)C2CCCCC2)C(=O)C2CCCCC2)nc(N(C(=O)C2CCCCC2)C(=O)C2CCCCC2)n1.
What is the InChIKey of N-[4,6-bis[bis(cyclohexanecarbonyl)amino]-1,3,5-triazin-2-yl]-N-(cyclohexanecarbonyl)cyclohexanecarboxamide?
The InChIKey is NYVJQNOUNUUBBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H66N6O6/c52-37(31-19-7-1-8-20-31)49(38(53)32-21-9-2-10-22-32)43-46-44(50(39(54)33-23-11-3-12-24-33)40(55)34-25-13-4-14-26-34)48-45(47-43)51(41(56)35-27-15-5-16-28-35)42(57)36-29-17-6-18-30-36/h31-36H,1-30H2.
What are the key properties of N-[4,6-bis[bis(cyclohexanecarbonyl)amino]-1,3,5-triazin-2-yl]-N-(cyclohexanecarbonyl)cyclohexanecarboxamide?
N-[4,6-bis[bis(cyclohexanecarbonyl)amino]-1,3,5-triazin-2-yl]-N-(cyclohexanecarbonyl)cyclohexanecarboxamide has a molecular weight of 787.06 g/mol, XLogP of 8.93, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4,6-bis[bis(cyclohexanecarbonyl)amino]-1,3,5-triazin-2-yl]-N-(cyclohexanecarbonyl)cyclohexanecarboxamide is sourced from PubChem (CID 70872087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).