1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-N,3-N-dipropylpiperidine-1,3-dicarboxamide

C31H44F2N4O4 — CID 68606831

About 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-N,3-N-dipropylpiperidine-1,3-dicarboxamide

1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-N,3-N-dipropylpiperidine-1,3-dicarboxamide (PubChem CID 68606831) has the molecular formula C31H44F2N4O4 and a molecular weight of 574.71 g/mol. Its IUPAC name is 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-N,3-N-dipropylpiperidine-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-N,3-N-dipropylpiperidine-1,3-dicarboxamide
• PubChem CID: 68606831
• Molecular Formula: C31H44F2N4O4
• Molecular Weight: 574.71 g/mol
• Exact Mass: 574.33
• IUPAC Name: 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-N,3-N-dipropylpiperidine-1,3-dicarboxamide
• SMILES: CCCN(CCC)C(=O)C1CCCN(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(OC)c2)C1
• InChI: InChI=1S/C31H44F2N4O4/c1-4-11-36(12-5-2)30(39)24-9-7-13-37(21-24)31(40)35-28(17-23-14-25(32)18-26(33)15-23)29(38)20-34-19-22-8-6-10-27(16-22)41-3/h6,8,10,14-16,18,24,28-29,34,38H,4-5,7,9,11-13,17,19-21H2,1-3H3,(H,35,40)/t24?,28-,29+/m0/s1
• InChIKey: RQUVWTXYZNGEQE-RENJQWLISA-N
• XLogP: 4.11
• TPSA: 94.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.71
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-N,3-N-dipropylpiperidine-1,3-dicarboxamide?

The IUPAC name of 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-N,3-N-dipropylpiperidine-1,3-dicarboxamide (CID 68606831) is 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-N,3-N-dipropylpiperidine-1,3-dicarboxamide.

What is the SMILES notation for 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-N,3-N-dipropylpiperidine-1,3-dicarboxamide?

The canonical SMILES for 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-N,3-N-dipropylpiperidine-1,3-dicarboxamide is CCCN(CCC)C(=O)C1CCCN(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(OC)c2)C1.

What is the InChIKey of 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-N,3-N-dipropylpiperidine-1,3-dicarboxamide?

The InChIKey is RQUVWTXYZNGEQE-RENJQWLISA-N. The full InChI is InChI=1S/C31H44F2N4O4/c1-4-11-36(12-5-2)30(39)24-9-7-13-37(21-24)31(40)35-28(17-23-14-25(32)18-26(33)15-23)29(38)20-34-19-22-8-6-10-27(16-22)41-3/h6,8,10,14-16,18,24,28-29,34,38H,4-5,7,9,11-13,17,19-21H2,1-3H3,(H,35,40)/t24?,28-,29+/m0/s1.

What are the key properties of 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-N,3-N-dipropylpiperidine-1,3-dicarboxamide?

1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-N,3-N-dipropylpiperidine-1,3-dicarboxamide has a molecular weight of 574.71 g/mol, XLogP of 4.11, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-N,3-N-dipropylpiperidine-1,3-dicarboxamide is sourced from PubChem (CID 68606831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).