N-[3-amino-5-[6-(difluoromethyl)-3,7-dimethyl-1-phenyl-3-bicyclo[3.3.1]nonanyl]-2,2-dimethylpentyl]formamide

C26H40F2N2O — CID 162526100

IUPACN-[3-amino-5-[6-(difluoromethyl)-3,7-dimethyl-1-phenyl-3-bicyclo[3.3.1]nonanyl]-2,2-dimethylpentyl]formamide
SMILESCC1CC2(c3ccccc3)CC(CC(C)(CCC(N)C(C)(C)CNC=O)C2)C1C(F)F
InChIInChI=1S/C26H40F2N2O/c1-18-12-26(20-8-6-5-7-9-20)14-19(22(18)23(27)28)13-25(4,15-26)11-10-21(29)24(2,3)16-30-17-31/h5-9,17-19,21-23H,10-16,29H2,1-4H3,(H,30,31)
InChIKeyTYYFAPVMWYUABN-UHFFFAOYSA-N
MW434.62 g/mol
LogP5.53
Rot. Bonds9

About N-[3-amino-5-[6-(difluoromethyl)-3,7-dimethyl-1-phenyl-3-bicyclo[3.3.1]nonanyl]-2,2-dimethylpentyl]formamide

N-[3-amino-5-[6-(difluoromethyl)-3,7-dimethyl-1-phenyl-3-bicyclo[3.3.1]nonanyl]-2,2-dimethylpentyl]formamide (PubChem CID 162526100) has the molecular formula C26H40F2N2O and a molecular weight of 434.62 g/mol. Its IUPAC name is N-[3-amino-5-[6-(difluoromethyl)-3,7-dimethyl-1-phenyl-3-bicyclo[3.3.1]nonanyl]-2,2-dimethylpentyl]formamide.

Molecular Properties

Compound NameN-[3-amino-5-[6-(difluoromethyl)-3,7-dimethyl-1-phenyl-3-bicyclo[3.3.1]nonanyl]-2,2-dimethylpentyl]formamide
PubChem CID162526100
Molecular FormulaC26H40F2N2O
Molecular Weight434.62 g/mol
Exact Mass434.31
IUPAC NameN-[3-amino-5-[6-(difluoromethyl)-3,7-dimethyl-1-phenyl-3-bicyclo[3.3.1]nonanyl]-2,2-dimethylpentyl]formamide
SMILESCC1CC2(c3ccccc3)CC(CC(C)(CCC(N)C(C)(C)CNC=O)C2)C1C(F)F
InChIInChI=1S/C26H40F2N2O/c1-18-12-26(20-8-6-5-7-9-20)14-19(22(18)23(27)28)13-25(4,15-26)11-10-21(29)24(2,3)16-30-17-31/h5-9,17-19,21-23H,10-16,29H2,1-4H3,(H,30,31)
InChIKeyTYYFAPVMWYUABN-UHFFFAOYSA-N
XLogP5.53
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.62
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-amino-5-[6-(difluoromethyl)-3,7-dimethyl-1-phenyl-3-bicyclo[3.3.1]nonanyl]-2,2-dimethylpentyl]formamide?
The IUPAC name of N-[3-amino-5-[6-(difluoromethyl)-3,7-dimethyl-1-phenyl-3-bicyclo[3.3.1]nonanyl]-2,2-dimethylpentyl]formamide (CID 162526100) is N-[3-amino-5-[6-(difluoromethyl)-3,7-dimethyl-1-phenyl-3-bicyclo[3.3.1]nonanyl]-2,2-dimethylpentyl]formamide.
What is the SMILES notation for N-[3-amino-5-[6-(difluoromethyl)-3,7-dimethyl-1-phenyl-3-bicyclo[3.3.1]nonanyl]-2,2-dimethylpentyl]formamide?
The canonical SMILES for N-[3-amino-5-[6-(difluoromethyl)-3,7-dimethyl-1-phenyl-3-bicyclo[3.3.1]nonanyl]-2,2-dimethylpentyl]formamide is CC1CC2(c3ccccc3)CC(CC(C)(CCC(N)C(C)(C)CNC=O)C2)C1C(F)F.
What is the InChIKey of N-[3-amino-5-[6-(difluoromethyl)-3,7-dimethyl-1-phenyl-3-bicyclo[3.3.1]nonanyl]-2,2-dimethylpentyl]formamide?
The InChIKey is TYYFAPVMWYUABN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40F2N2O/c1-18-12-26(20-8-6-5-7-9-20)14-19(22(18)23(27)28)13-25(4,15-26)11-10-21(29)24(2,3)16-30-17-31/h5-9,17-19,21-23H,10-16,29H2,1-4H3,(H,30,31).
What are the key properties of N-[3-amino-5-[6-(difluoromethyl)-3,7-dimethyl-1-phenyl-3-bicyclo[3.3.1]nonanyl]-2,2-dimethylpentyl]formamide?
N-[3-amino-5-[6-(difluoromethyl)-3,7-dimethyl-1-phenyl-3-bicyclo[3.3.1]nonanyl]-2,2-dimethylpentyl]formamide has a molecular weight of 434.62 g/mol, XLogP of 5.53, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-amino-5-[6-(difluoromethyl)-3,7-dimethyl-1-phenyl-3-bicyclo[3.3.1]nonanyl]-2,2-dimethylpentyl]formamide is sourced from PubChem (CID 162526100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).