N-[2-(1-adamantylmethylamino)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methoxybenzamide

C22H26F6N2O2 — CID 585318

IUPACN-[2-(1-adamantylmethylamino)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)NC(NCC12CC3CC(CC(C3)C1)C2)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C22H26F6N2O2/c1-32-17-5-3-2-4-16(17)18(31)30-20(21(23,24)25,22(26,27)28)29-12-19-9-13-6-14(10-19)8-15(7-13)11-19/h2-5,13-15,29H,6-12H2,1H3,(H,30,31)
InChIKeyRAIODQPSFNKDPK-UHFFFAOYSA-N
MW464.45 g/mol
LogP5.05
Rot. Bonds6

About N-[2-(1-adamantylmethylamino)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methoxybenzamide

N-[2-(1-adamantylmethylamino)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methoxybenzamide (PubChem CID 585318) has the molecular formula C22H26F6N2O2 and a molecular weight of 464.45 g/mol. Its IUPAC name is N-[2-(1-adamantylmethylamino)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methoxybenzamide.

Molecular Properties

Compound NameN-[2-(1-adamantylmethylamino)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methoxybenzamide
PubChem CID585318
Molecular FormulaC22H26F6N2O2
Molecular Weight464.45 g/mol
Exact Mass464.19
IUPAC NameN-[2-(1-adamantylmethylamino)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)NC(NCC12CC3CC(CC(C3)C1)C2)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C22H26F6N2O2/c1-32-17-5-3-2-4-16(17)18(31)30-20(21(23,24)25,22(26,27)28)29-12-19-9-13-6-14(10-19)8-15(7-13)11-19/h2-5,13-15,29H,6-12H2,1H3,(H,30,31)
InChIKeyRAIODQPSFNKDPK-UHFFFAOYSA-N
XLogP5.05
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.45
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze N-[2-(1-adamantylmethylamino)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methoxybenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-adamantylmethylamino)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methoxybenzamide?
The IUPAC name of N-[2-(1-adamantylmethylamino)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methoxybenzamide (CID 585318) is N-[2-(1-adamantylmethylamino)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methoxybenzamide.
What is the SMILES notation for N-[2-(1-adamantylmethylamino)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methoxybenzamide?
The canonical SMILES for N-[2-(1-adamantylmethylamino)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methoxybenzamide is COc1ccccc1C(=O)NC(NCC12CC3CC(CC(C3)C1)C2)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of N-[2-(1-adamantylmethylamino)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methoxybenzamide?
The InChIKey is RAIODQPSFNKDPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F6N2O2/c1-32-17-5-3-2-4-16(17)18(31)30-20(21(23,24)25,22(26,27)28)29-12-19-9-13-6-14(10-19)8-15(7-13)11-19/h2-5,13-15,29H,6-12H2,1H3,(H,30,31).
What are the key properties of N-[2-(1-adamantylmethylamino)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methoxybenzamide?
N-[2-(1-adamantylmethylamino)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methoxybenzamide has a molecular weight of 464.45 g/mol, XLogP of 5.05, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-adamantylmethylamino)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methoxybenzamide is sourced from PubChem (CID 585318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).