N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-4-[[3-(5-fluoro-2-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide

C27H35FN2O3 — CID 129456443

About N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-4-[[3-(5-fluoro-2-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide

N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-4-[[3-(5-fluoro-2-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide (PubChem CID 129456443) has the molecular formula C27H35FN2O3 and a molecular weight of 454.59 g/mol. Its IUPAC name is N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-4-[[3-(5-fluoro-2-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide.

Molecular Properties

• Compound Name: N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-4-[[3-(5-fluoro-2-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide
• PubChem CID: 129456443
• Molecular Formula: C27H35FN2O3
• Molecular Weight: 454.59 g/mol
• Exact Mass: 454.26
• IUPAC Name: N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-4-[[3-(5-fluoro-2-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide
• SMILES: CCN1CCC[C@H]1CNC(=O)C1(Cc2cccc(-c3cc(F)ccc3OC)c2)CCOCC1
• InChI: InChI=1S/C27H35FN2O3/c1-3-30-13-5-8-23(30)19-29-26(31)27(11-14-33-15-12-27)18-20-6-4-7-21(16-20)24-17-22(28)9-10-25(24)32-2/h4,6-7,9-10,16-17,23H,3,5,8,11-15,18-19H2,1-2H3,(H,29,31)/t23-/m0/s1
• InChIKey: LWZDBUVFMQXUJP-QHCPKHFHSA-N
• XLogP: 4.44
• TPSA: 50.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.59
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-4-[[3-(5-fluoro-2-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide?

The IUPAC name of N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-4-[[3-(5-fluoro-2-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide (CID 129456443) is N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-4-[[3-(5-fluoro-2-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide.

What is the SMILES notation for N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-4-[[3-(5-fluoro-2-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide?

The canonical SMILES for N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-4-[[3-(5-fluoro-2-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide is CCN1CCC[C@H]1CNC(=O)C1(Cc2cccc(-c3cc(F)ccc3OC)c2)CCOCC1.

What is the InChIKey of N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-4-[[3-(5-fluoro-2-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide?

The InChIKey is LWZDBUVFMQXUJP-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H35FN2O3/c1-3-30-13-5-8-23(30)19-29-26(31)27(11-14-33-15-12-27)18-20-6-4-7-21(16-20)24-17-22(28)9-10-25(24)32-2/h4,6-7,9-10,16-17,23H,3,5,8,11-15,18-19H2,1-2H3,(H,29,31)/t23-/m0/s1.

What are the key properties of N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-4-[[3-(5-fluoro-2-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide?

N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-4-[[3-(5-fluoro-2-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide has a molecular weight of 454.59 g/mol, XLogP of 4.44, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-4-[[3-(5-fluoro-2-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide is sourced from PubChem (CID 129456443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).