N-(4-aminocyclohexyl)-3-phenyl-6-(3,3,3-trifluoropropylidene)adamantane-1-carboxamide

C26H33F3N2O — CID 162525365

IUPACN-(4-aminocyclohexyl)-3-phenyl-6-(3,3,3-trifluoropropylidene)adamantane-1-carboxamide
SMILESNC1CCC(NC(=O)C23CC4CC(c5ccccc5)(CC(C2)C4=CCC(F)(F)F)C3)CC1
InChIInChI=1S/C26H33F3N2O/c27-26(28,29)11-10-22-17-12-24(19-4-2-1-3-5-19)13-18(22)15-25(14-17,16-24)23(32)31-21-8-6-20(30)7-9-21/h1-5,10,17-18,20-21H,6-9,11-16,30H2,(H,31,32)/b22-10-
InChIKeyBQBHVDYFLVPGMH-YVNNLAQVSA-N
MW446.56 g/mol
LogP5.40
Rot. Bonds4

About N-(4-aminocyclohexyl)-3-phenyl-6-(3,3,3-trifluoropropylidene)adamantane-1-carboxamide

N-(4-aminocyclohexyl)-3-phenyl-6-(3,3,3-trifluoropropylidene)adamantane-1-carboxamide (PubChem CID 162525365) has the molecular formula C26H33F3N2O and a molecular weight of 446.56 g/mol. Its IUPAC name is N-(4-aminocyclohexyl)-3-phenyl-6-(3,3,3-trifluoropropylidene)adamantane-1-carboxamide.

Molecular Properties

Compound NameN-(4-aminocyclohexyl)-3-phenyl-6-(3,3,3-trifluoropropylidene)adamantane-1-carboxamide
PubChem CID162525365
Molecular FormulaC26H33F3N2O
Molecular Weight446.56 g/mol
Exact Mass446.25
IUPAC NameN-(4-aminocyclohexyl)-3-phenyl-6-(3,3,3-trifluoropropylidene)adamantane-1-carboxamide
SMILESNC1CCC(NC(=O)C23CC4CC(c5ccccc5)(CC(C2)C4=CCC(F)(F)F)C3)CC1
InChIInChI=1S/C26H33F3N2O/c27-26(28,29)11-10-22-17-12-24(19-4-2-1-3-5-19)13-18(22)15-25(14-17,16-24)23(32)31-21-8-6-20(30)7-9-21/h1-5,10,17-18,20-21H,6-9,11-16,30H2,(H,31,32)/b22-10-
InChIKeyBQBHVDYFLVPGMH-YVNNLAQVSA-N
XLogP5.40
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.56
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-aminocyclohexyl)-3-phenyl-6-(3,3,3-trifluoropropylidene)adamantane-1-carboxamide?
The IUPAC name of N-(4-aminocyclohexyl)-3-phenyl-6-(3,3,3-trifluoropropylidene)adamantane-1-carboxamide (CID 162525365) is N-(4-aminocyclohexyl)-3-phenyl-6-(3,3,3-trifluoropropylidene)adamantane-1-carboxamide.
What is the SMILES notation for N-(4-aminocyclohexyl)-3-phenyl-6-(3,3,3-trifluoropropylidene)adamantane-1-carboxamide?
The canonical SMILES for N-(4-aminocyclohexyl)-3-phenyl-6-(3,3,3-trifluoropropylidene)adamantane-1-carboxamide is NC1CCC(NC(=O)C23CC4CC(c5ccccc5)(CC(C2)C4=CCC(F)(F)F)C3)CC1.
What is the InChIKey of N-(4-aminocyclohexyl)-3-phenyl-6-(3,3,3-trifluoropropylidene)adamantane-1-carboxamide?
The InChIKey is BQBHVDYFLVPGMH-YVNNLAQVSA-N. The full InChI is InChI=1S/C26H33F3N2O/c27-26(28,29)11-10-22-17-12-24(19-4-2-1-3-5-19)13-18(22)15-25(14-17,16-24)23(32)31-21-8-6-20(30)7-9-21/h1-5,10,17-18,20-21H,6-9,11-16,30H2,(H,31,32)/b22-10-.
What are the key properties of N-(4-aminocyclohexyl)-3-phenyl-6-(3,3,3-trifluoropropylidene)adamantane-1-carboxamide?
N-(4-aminocyclohexyl)-3-phenyl-6-(3,3,3-trifluoropropylidene)adamantane-1-carboxamide has a molecular weight of 446.56 g/mol, XLogP of 5.40, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminocyclohexyl)-3-phenyl-6-(3,3,3-trifluoropropylidene)adamantane-1-carboxamide is sourced from PubChem (CID 162525365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).