2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-[5-(2-fluorophenyl)furan-2-carbonyl]piperidin-3-yl]-1-morpholin-4-ylethanone

C29H30ClFN2O5 — CID 125005720

About 2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-[5-(2-fluorophenyl)furan-2-carbonyl]piperidin-3-yl]-1-morpholin-4-ylethanone

2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-[5-(2-fluorophenyl)furan-2-carbonyl]piperidin-3-yl]-1-morpholin-4-ylethanone (PubChem CID 125005720) has the molecular formula C29H30ClFN2O5 and a molecular weight of 541.02 g/mol. Its IUPAC name is 2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-[5-(2-fluorophenyl)furan-2-carbonyl]piperidin-3-yl]-1-morpholin-4-ylethanone.

Molecular Properties

• Compound Name: 2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-[5-(2-fluorophenyl)furan-2-carbonyl]piperidin-3-yl]-1-morpholin-4-ylethanone
• PubChem CID: 125005720
• Molecular Formula: C29H30ClFN2O5
• Molecular Weight: 541.02 g/mol
• Exact Mass: 540.18
• IUPAC Name: 2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-[5-(2-fluorophenyl)furan-2-carbonyl]piperidin-3-yl]-1-morpholin-4-ylethanone
• SMILES: O=C(C[C@@]1(COc2ccc(Cl)cc2)CCCN(C(=O)c2ccc(-c3ccccc3F)o2)C1)N1CCOCC1
• InChI: InChI=1S/C29H30ClFN2O5/c30-21-6-8-22(9-7-21)37-20-29(18-27(34)32-14-16-36-17-15-32)12-3-13-33(19-29)28(35)26-11-10-25(38-26)23-4-1-2-5-24(23)31/h1-2,4-11H,3,12-20H2/t29-/m0/s1
• InChIKey: UBFIEVNZJOXQNG-LJAQVGFWSA-N
• XLogP: 5.29
• TPSA: 72.22 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.02
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-[5-(2-fluorophenyl)furan-2-carbonyl]piperidin-3-yl]-1-morpholin-4-ylethanone?

The IUPAC name of 2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-[5-(2-fluorophenyl)furan-2-carbonyl]piperidin-3-yl]-1-morpholin-4-ylethanone (CID 125005720) is 2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-[5-(2-fluorophenyl)furan-2-carbonyl]piperidin-3-yl]-1-morpholin-4-ylethanone.

What is the SMILES notation for 2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-[5-(2-fluorophenyl)furan-2-carbonyl]piperidin-3-yl]-1-morpholin-4-ylethanone?

The canonical SMILES for 2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-[5-(2-fluorophenyl)furan-2-carbonyl]piperidin-3-yl]-1-morpholin-4-ylethanone is O=C(C[C@@]1(COc2ccc(Cl)cc2)CCCN(C(=O)c2ccc(-c3ccccc3F)o2)C1)N1CCOCC1.

What is the InChIKey of 2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-[5-(2-fluorophenyl)furan-2-carbonyl]piperidin-3-yl]-1-morpholin-4-ylethanone?

The InChIKey is UBFIEVNZJOXQNG-LJAQVGFWSA-N. The full InChI is InChI=1S/C29H30ClFN2O5/c30-21-6-8-22(9-7-21)37-20-29(18-27(34)32-14-16-36-17-15-32)12-3-13-33(19-29)28(35)26-11-10-25(38-26)23-4-1-2-5-24(23)31/h1-2,4-11H,3,12-20H2/t29-/m0/s1.

What are the key properties of 2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-[5-(2-fluorophenyl)furan-2-carbonyl]piperidin-3-yl]-1-morpholin-4-ylethanone?

2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-[5-(2-fluorophenyl)furan-2-carbonyl]piperidin-3-yl]-1-morpholin-4-ylethanone has a molecular weight of 541.02 g/mol, XLogP of 5.29, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-[5-(2-fluorophenyl)furan-2-carbonyl]piperidin-3-yl]-1-morpholin-4-ylethanone is sourced from PubChem (CID 125005720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).