ethane;methyl 2-[3-(benzylamino)-3-(2,2-difluoro-1-hydroxyethyl)piperidin-1-yl]-5-(2,5-difluoro-4-methoxyphenyl)benzoate

C31H36F4N2O4 — CID 170601063

About ethane;methyl 2-[3-(benzylamino)-3-(2,2-difluoro-1-hydroxyethyl)piperidin-1-yl]-5-(2,5-difluoro-4-methoxyphenyl)benzoate

ethane;methyl 2-[3-(benzylamino)-3-(2,2-difluoro-1-hydroxyethyl)piperidin-1-yl]-5-(2,5-difluoro-4-methoxyphenyl)benzoate (PubChem CID 170601063) has the molecular formula C31H36F4N2O4 and a molecular weight of 576.63 g/mol. Its IUPAC name is ethane;methyl 2-[3-(benzylamino)-3-(2,2-difluoro-1-hydroxyethyl)piperidin-1-yl]-5-(2,5-difluoro-4-methoxyphenyl)benzoate.

Molecular Properties

• Compound Name: ethane;methyl 2-[3-(benzylamino)-3-(2,2-difluoro-1-hydroxyethyl)piperidin-1-yl]-5-(2,5-difluoro-4-methoxyphenyl)benzoate
• PubChem CID: 170601063
• Molecular Formula: C31H36F4N2O4
• Molecular Weight: 576.63 g/mol
• Exact Mass: 576.26
• IUPAC Name: ethane;methyl 2-[3-(benzylamino)-3-(2,2-difluoro-1-hydroxyethyl)piperidin-1-yl]-5-(2,5-difluoro-4-methoxyphenyl)benzoate
• SMILES: CC.COC(=O)c1cc(-c2cc(F)c(OC)cc2F)ccc1N1CCCC(NCc2ccccc2)(C(O)C(F)F)C1
• InChI: InChI=1S/C29H30F4N2O4.C2H6/c1-38-25-15-22(30)20(14-23(25)31)19-9-10-24(21(13-19)28(37)39-2)35-12-6-11-29(17-35,26(36)27(32)33)34-16-18-7-4-3-5-8-18;1-2/h3-5,7-10,13-15,26-27,34,36H,6,11-12,16-17H2,1-2H3;1-2H3
• InChIKey: UYKLTLOBLSASRA-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 71.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.63
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 2-[3-(benzylamino)-3-(2,2-difluoro-1-hydroxyethyl)piperidin-1-yl]-5-(2,5-difluoro-4-methoxyphenyl)benzoate?

The IUPAC name of ethane;methyl 2-[3-(benzylamino)-3-(2,2-difluoro-1-hydroxyethyl)piperidin-1-yl]-5-(2,5-difluoro-4-methoxyphenyl)benzoate (CID 170601063) is ethane;methyl 2-[3-(benzylamino)-3-(2,2-difluoro-1-hydroxyethyl)piperidin-1-yl]-5-(2,5-difluoro-4-methoxyphenyl)benzoate.

What is the SMILES notation for ethane;methyl 2-[3-(benzylamino)-3-(2,2-difluoro-1-hydroxyethyl)piperidin-1-yl]-5-(2,5-difluoro-4-methoxyphenyl)benzoate?

The canonical SMILES for ethane;methyl 2-[3-(benzylamino)-3-(2,2-difluoro-1-hydroxyethyl)piperidin-1-yl]-5-(2,5-difluoro-4-methoxyphenyl)benzoate is CC.COC(=O)c1cc(-c2cc(F)c(OC)cc2F)ccc1N1CCCC(NCc2ccccc2)(C(O)C(F)F)C1.

What is the InChIKey of ethane;methyl 2-[3-(benzylamino)-3-(2,2-difluoro-1-hydroxyethyl)piperidin-1-yl]-5-(2,5-difluoro-4-methoxyphenyl)benzoate?

The InChIKey is UYKLTLOBLSASRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F4N2O4.C2H6/c1-38-25-15-22(30)20(14-23(25)31)19-9-10-24(21(13-19)28(37)39-2)35-12-6-11-29(17-35,26(36)27(32)33)34-16-18-7-4-3-5-8-18;1-2/h3-5,7-10,13-15,26-27,34,36H,6,11-12,16-17H2,1-2H3;1-2H3.

What are the key properties of ethane;methyl 2-[3-(benzylamino)-3-(2,2-difluoro-1-hydroxyethyl)piperidin-1-yl]-5-(2,5-difluoro-4-methoxyphenyl)benzoate?

ethane;methyl 2-[3-(benzylamino)-3-(2,2-difluoro-1-hydroxyethyl)piperidin-1-yl]-5-(2,5-difluoro-4-methoxyphenyl)benzoate has a molecular weight of 576.63 g/mol, XLogP of 6.21, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;methyl 2-[3-(benzylamino)-3-(2,2-difluoro-1-hydroxyethyl)piperidin-1-yl]-5-(2,5-difluoro-4-methoxyphenyl)benzoate is sourced from PubChem (CID 170601063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).