N-[4-[(2R)-butan-2-yl]oxy-3,5-dimethylphenyl]-1-(2-fluorophenyl)cyclohexane-1-carboxamide

C25H32FNO2 — CID 100673683

About N-[4-[(2R)-butan-2-yl]oxy-3,5-dimethylphenyl]-1-(2-fluorophenyl)cyclohexane-1-carboxamide

N-[4-[(2R)-butan-2-yl]oxy-3,5-dimethylphenyl]-1-(2-fluorophenyl)cyclohexane-1-carboxamide (PubChem CID 100673683) has the molecular formula C25H32FNO2 and a molecular weight of 397.53 g/mol. Its IUPAC name is N-[4-[(2R)-butan-2-yl]oxy-3,5-dimethylphenyl]-1-(2-fluorophenyl)cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: N-[4-[(2R)-butan-2-yl]oxy-3,5-dimethylphenyl]-1-(2-fluorophenyl)cyclohexane-1-carboxamide
• PubChem CID: 100673683
• Molecular Formula: C25H32FNO2
• Molecular Weight: 397.53 g/mol
• Exact Mass: 397.24
• IUPAC Name: N-[4-[(2R)-butan-2-yl]oxy-3,5-dimethylphenyl]-1-(2-fluorophenyl)cyclohexane-1-carboxamide
• SMILES: CC[C@@H](C)Oc1c(C)cc(NC(=O)C2(c3ccccc3F)CCCCC2)cc1C
• InChI: InChI=1S/C25H32FNO2/c1-5-19(4)29-23-17(2)15-20(16-18(23)3)27-24(28)25(13-9-6-10-14-25)21-11-7-8-12-22(21)26/h7-8,11-12,15-16,19H,5-6,9-10,13-14H2,1-4H3,(H,27,28)/t19-/m1/s1
• InChIKey: VXXAPTHHOLKLOK-LJQANCHMSA-N
• XLogP: 6.46
• TPSA: 38.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	397.53
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2R)-butan-2-yl]oxy-3,5-dimethylphenyl]-1-(2-fluorophenyl)cyclohexane-1-carboxamide?

The IUPAC name of N-[4-[(2R)-butan-2-yl]oxy-3,5-dimethylphenyl]-1-(2-fluorophenyl)cyclohexane-1-carboxamide (CID 100673683) is N-[4-[(2R)-butan-2-yl]oxy-3,5-dimethylphenyl]-1-(2-fluorophenyl)cyclohexane-1-carboxamide.

What is the SMILES notation for N-[4-[(2R)-butan-2-yl]oxy-3,5-dimethylphenyl]-1-(2-fluorophenyl)cyclohexane-1-carboxamide?

The canonical SMILES for N-[4-[(2R)-butan-2-yl]oxy-3,5-dimethylphenyl]-1-(2-fluorophenyl)cyclohexane-1-carboxamide is CC[C@@H](C)Oc1c(C)cc(NC(=O)C2(c3ccccc3F)CCCCC2)cc1C.

What is the InChIKey of N-[4-[(2R)-butan-2-yl]oxy-3,5-dimethylphenyl]-1-(2-fluorophenyl)cyclohexane-1-carboxamide?

The InChIKey is VXXAPTHHOLKLOK-LJQANCHMSA-N. The full InChI is InChI=1S/C25H32FNO2/c1-5-19(4)29-23-17(2)15-20(16-18(23)3)27-24(28)25(13-9-6-10-14-25)21-11-7-8-12-22(21)26/h7-8,11-12,15-16,19H,5-6,9-10,13-14H2,1-4H3,(H,27,28)/t19-/m1/s1.

What are the key properties of N-[4-[(2R)-butan-2-yl]oxy-3,5-dimethylphenyl]-1-(2-fluorophenyl)cyclohexane-1-carboxamide?

N-[4-[(2R)-butan-2-yl]oxy-3,5-dimethylphenyl]-1-(2-fluorophenyl)cyclohexane-1-carboxamide has a molecular weight of 397.53 g/mol, XLogP of 6.46, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(2R)-butan-2-yl]oxy-3,5-dimethylphenyl]-1-(2-fluorophenyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 100673683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).