3-[(3S,5R)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxypiperidine-1-carbonyl)piperidin-3-yl]-1-(3-hydroxypiperidin-1-yl)-2-methoxypropan-1-one

C27H40FN3O5 — CID 69173256

About 3-[(3S,5R)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxypiperidine-1-carbonyl)piperidin-3-yl]-1-(3-hydroxypiperidin-1-yl)-2-methoxypropan-1-one

3-[(3S,5R)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxypiperidine-1-carbonyl)piperidin-3-yl]-1-(3-hydroxypiperidin-1-yl)-2-methoxypropan-1-one (PubChem CID 69173256) has the molecular formula C27H40FN3O5 and a molecular weight of 505.63 g/mol. Its IUPAC name is 3-[(3S,5R)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxypiperidine-1-carbonyl)piperidin-3-yl]-1-(3-hydroxypiperidin-1-yl)-2-methoxypropan-1-one.

Molecular Properties

• Compound Name: 3-[(3S,5R)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxypiperidine-1-carbonyl)piperidin-3-yl]-1-(3-hydroxypiperidin-1-yl)-2-methoxypropan-1-one
• PubChem CID: 69173256
• Molecular Formula: C27H40FN3O5
• Molecular Weight: 505.63 g/mol
• Exact Mass: 505.30
• IUPAC Name: 3-[(3S,5R)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxypiperidine-1-carbonyl)piperidin-3-yl]-1-(3-hydroxypiperidin-1-yl)-2-methoxypropan-1-one
• SMILES: COC(C[C@@H]1CNC[C@H](C(=O)N2CCCC(O)C2)C1c1cccc(F)c1C)C(=O)N1CCCC(O)C1
• InChI: InChI=1S/C27H40FN3O5/c1-17-21(8-3-9-23(17)28)25-18(12-24(36-2)27(35)31-11-5-7-20(33)16-31)13-29-14-22(25)26(34)30-10-4-6-19(32)15-30/h3,8-9,18-20,22,24-25,29,32-33H,4-7,10-16H2,1-2H3/t18-,19?,20?,22+,24?,25?/m1/s1
• InChIKey: KADDKISIVNTBCF-LHJWOUQMSA-N
• XLogP: 1.43
• TPSA: 102.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.63
LogP ≤ 5	1.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,5R)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxypiperidine-1-carbonyl)piperidin-3-yl]-1-(3-hydroxypiperidin-1-yl)-2-methoxypropan-1-one?

The IUPAC name of 3-[(3S,5R)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxypiperidine-1-carbonyl)piperidin-3-yl]-1-(3-hydroxypiperidin-1-yl)-2-methoxypropan-1-one (CID 69173256) is 3-[(3S,5R)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxypiperidine-1-carbonyl)piperidin-3-yl]-1-(3-hydroxypiperidin-1-yl)-2-methoxypropan-1-one.

What is the SMILES notation for 3-[(3S,5R)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxypiperidine-1-carbonyl)piperidin-3-yl]-1-(3-hydroxypiperidin-1-yl)-2-methoxypropan-1-one?

The canonical SMILES for 3-[(3S,5R)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxypiperidine-1-carbonyl)piperidin-3-yl]-1-(3-hydroxypiperidin-1-yl)-2-methoxypropan-1-one is COC(C[C@@H]1CNC[C@H](C(=O)N2CCCC(O)C2)C1c1cccc(F)c1C)C(=O)N1CCCC(O)C1.

What is the InChIKey of 3-[(3S,5R)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxypiperidine-1-carbonyl)piperidin-3-yl]-1-(3-hydroxypiperidin-1-yl)-2-methoxypropan-1-one?

The InChIKey is KADDKISIVNTBCF-LHJWOUQMSA-N. The full InChI is InChI=1S/C27H40FN3O5/c1-17-21(8-3-9-23(17)28)25-18(12-24(36-2)27(35)31-11-5-7-20(33)16-31)13-29-14-22(25)26(34)30-10-4-6-19(32)15-30/h3,8-9,18-20,22,24-25,29,32-33H,4-7,10-16H2,1-2H3/t18-,19?,20?,22+,24?,25?/m1/s1.

What are the key properties of 3-[(3S,5R)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxypiperidine-1-carbonyl)piperidin-3-yl]-1-(3-hydroxypiperidin-1-yl)-2-methoxypropan-1-one?

3-[(3S,5R)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxypiperidine-1-carbonyl)piperidin-3-yl]-1-(3-hydroxypiperidin-1-yl)-2-methoxypropan-1-one has a molecular weight of 505.63 g/mol, XLogP of 1.43, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S,5R)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxypiperidine-1-carbonyl)piperidin-3-yl]-1-(3-hydroxypiperidin-1-yl)-2-methoxypropan-1-one is sourced from PubChem (CID 69173256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).