N-[1-(2,4-difluoroanilino)-3-methyl-1-oxobutan-2-yl]-3,5,7-trimethyladamantane-1-carboxamide

C25H34F2N2O2 — CID 2928783

IUPACN-[1-(2,4-difluoroanilino)-3-methyl-1-oxobutan-2-yl]-3,5,7-trimethyladamantane-1-carboxamide
SMILESCC(C)C(NC(=O)C12CC3(C)CC(C)(CC(C)(C3)C1)C2)C(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C25H34F2N2O2/c1-15(2)19(20(30)28-18-7-6-16(26)8-17(18)27)29-21(31)25-12-22(3)9-23(4,13-25)11-24(5,10-22)14-25/h6-8,15,19H,9-14H2,1-5H3,(H,28,30)(H,29,31)
InChIKeyPTYMBSLDVQYOME-UHFFFAOYSA-N
MW432.56 g/mol
LogP5.43
Rot. Bonds5

About N-[1-(2,4-difluoroanilino)-3-methyl-1-oxobutan-2-yl]-3,5,7-trimethyladamantane-1-carboxamide

N-[1-(2,4-difluoroanilino)-3-methyl-1-oxobutan-2-yl]-3,5,7-trimethyladamantane-1-carboxamide (PubChem CID 2928783) has the molecular formula C25H34F2N2O2 and a molecular weight of 432.56 g/mol. Its IUPAC name is N-[1-(2,4-difluoroanilino)-3-methyl-1-oxobutan-2-yl]-3,5,7-trimethyladamantane-1-carboxamide.

Molecular Properties

Compound NameN-[1-(2,4-difluoroanilino)-3-methyl-1-oxobutan-2-yl]-3,5,7-trimethyladamantane-1-carboxamide
PubChem CID2928783
Molecular FormulaC25H34F2N2O2
Molecular Weight432.56 g/mol
Exact Mass432.26
IUPAC NameN-[1-(2,4-difluoroanilino)-3-methyl-1-oxobutan-2-yl]-3,5,7-trimethyladamantane-1-carboxamide
SMILESCC(C)C(NC(=O)C12CC3(C)CC(C)(CC(C)(C3)C1)C2)C(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C25H34F2N2O2/c1-15(2)19(20(30)28-18-7-6-16(26)8-17(18)27)29-21(31)25-12-22(3)9-23(4,13-25)11-24(5,10-22)14-25/h6-8,15,19H,9-14H2,1-5H3,(H,28,30)(H,29,31)
InChIKeyPTYMBSLDVQYOME-UHFFFAOYSA-N
XLogP5.43
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.56
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2,4-difluoroanilino)-3-methyl-1-oxobutan-2-yl]-3,5,7-trimethyladamantane-1-carboxamide?
The IUPAC name of N-[1-(2,4-difluoroanilino)-3-methyl-1-oxobutan-2-yl]-3,5,7-trimethyladamantane-1-carboxamide (CID 2928783) is N-[1-(2,4-difluoroanilino)-3-methyl-1-oxobutan-2-yl]-3,5,7-trimethyladamantane-1-carboxamide.
What is the SMILES notation for N-[1-(2,4-difluoroanilino)-3-methyl-1-oxobutan-2-yl]-3,5,7-trimethyladamantane-1-carboxamide?
The canonical SMILES for N-[1-(2,4-difluoroanilino)-3-methyl-1-oxobutan-2-yl]-3,5,7-trimethyladamantane-1-carboxamide is CC(C)C(NC(=O)C12CC3(C)CC(C)(CC(C)(C3)C1)C2)C(=O)Nc1ccc(F)cc1F.
What is the InChIKey of N-[1-(2,4-difluoroanilino)-3-methyl-1-oxobutan-2-yl]-3,5,7-trimethyladamantane-1-carboxamide?
The InChIKey is PTYMBSLDVQYOME-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34F2N2O2/c1-15(2)19(20(30)28-18-7-6-16(26)8-17(18)27)29-21(31)25-12-22(3)9-23(4,13-25)11-24(5,10-22)14-25/h6-8,15,19H,9-14H2,1-5H3,(H,28,30)(H,29,31).
What are the key properties of N-[1-(2,4-difluoroanilino)-3-methyl-1-oxobutan-2-yl]-3,5,7-trimethyladamantane-1-carboxamide?
N-[1-(2,4-difluoroanilino)-3-methyl-1-oxobutan-2-yl]-3,5,7-trimethyladamantane-1-carboxamide has a molecular weight of 432.56 g/mol, XLogP of 5.43, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,4-difluoroanilino)-3-methyl-1-oxobutan-2-yl]-3,5,7-trimethyladamantane-1-carboxamide is sourced from PubChem (CID 2928783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).