N-[4-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethoxy]phenyl]-1-(2-fluorophenyl)cyclohexane-1-carboxamide

C28H37FN2O2 — CID 100673240

About N-[4-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethoxy]phenyl]-1-(2-fluorophenyl)cyclohexane-1-carboxamide

N-[4-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethoxy]phenyl]-1-(2-fluorophenyl)cyclohexane-1-carboxamide (PubChem CID 100673240) has the molecular formula C28H37FN2O2 and a molecular weight of 452.61 g/mol. Its IUPAC name is N-[4-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethoxy]phenyl]-1-(2-fluorophenyl)cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: N-[4-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethoxy]phenyl]-1-(2-fluorophenyl)cyclohexane-1-carboxamide
• PubChem CID: 100673240
• Molecular Formula: C28H37FN2O2
• Molecular Weight: 452.61 g/mol
• Exact Mass: 452.28
• IUPAC Name: N-[4-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethoxy]phenyl]-1-(2-fluorophenyl)cyclohexane-1-carboxamide
• SMILES: C[C@@H]1C[C@H](C)CN(CCOc2ccc(NC(=O)C3(c4ccccc4F)CCCCC3)cc2)C1
• InChI: InChI=1S/C28H37FN2O2/c1-21-18-22(2)20-31(19-21)16-17-33-24-12-10-23(11-13-24)30-27(32)28(14-6-3-7-15-28)25-8-4-5-9-26(25)29/h4-5,8-13,21-22H,3,6-7,14-20H2,1-2H3,(H,30,32)/t21-,22+
• InChIKey: BBGASRXOAPFWPM-SZPZYZBQSA-N
• XLogP: 6.02
• TPSA: 41.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.61
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethoxy]phenyl]-1-(2-fluorophenyl)cyclohexane-1-carboxamide?

The IUPAC name of N-[4-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethoxy]phenyl]-1-(2-fluorophenyl)cyclohexane-1-carboxamide (CID 100673240) is N-[4-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethoxy]phenyl]-1-(2-fluorophenyl)cyclohexane-1-carboxamide.

What is the SMILES notation for N-[4-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethoxy]phenyl]-1-(2-fluorophenyl)cyclohexane-1-carboxamide?

The canonical SMILES for N-[4-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethoxy]phenyl]-1-(2-fluorophenyl)cyclohexane-1-carboxamide is C[C@@H]1C[C@H](C)CN(CCOc2ccc(NC(=O)C3(c4ccccc4F)CCCCC3)cc2)C1.

What is the InChIKey of N-[4-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethoxy]phenyl]-1-(2-fluorophenyl)cyclohexane-1-carboxamide?

The InChIKey is BBGASRXOAPFWPM-SZPZYZBQSA-N. The full InChI is InChI=1S/C28H37FN2O2/c1-21-18-22(2)20-31(19-21)16-17-33-24-12-10-23(11-13-24)30-27(32)28(14-6-3-7-15-28)25-8-4-5-9-26(25)29/h4-5,8-13,21-22H,3,6-7,14-20H2,1-2H3,(H,30,32)/t21-,22+.

What are the key properties of N-[4-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethoxy]phenyl]-1-(2-fluorophenyl)cyclohexane-1-carboxamide?

N-[4-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethoxy]phenyl]-1-(2-fluorophenyl)cyclohexane-1-carboxamide has a molecular weight of 452.61 g/mol, XLogP of 6.02, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethoxy]phenyl]-1-(2-fluorophenyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 100673240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).