1-N-[3-(3,5-difluorophenyl)-1-hydroxy-1-[4-[(4-hydroxyphenyl)methyl]piperidin-2-yl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

C36H45F2N3O4 — CID 143004861

About 1-N-[3-(3,5-difluorophenyl)-1-hydroxy-1-[4-[(4-hydroxyphenyl)methyl]piperidin-2-yl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

1-N-[3-(3,5-difluorophenyl)-1-hydroxy-1-[4-[(4-hydroxyphenyl)methyl]piperidin-2-yl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (PubChem CID 143004861) has the molecular formula C36H45F2N3O4 and a molecular weight of 621.77 g/mol. Its IUPAC name is 1-N-[3-(3,5-difluorophenyl)-1-hydroxy-1-[4-[(4-hydroxyphenyl)methyl]piperidin-2-yl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-[3-(3,5-difluorophenyl)-1-hydroxy-1-[4-[(4-hydroxyphenyl)methyl]piperidin-2-yl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
• PubChem CID: 143004861
• Molecular Formula: C36H45F2N3O4
• Molecular Weight: 621.77 g/mol
• Exact Mass: 621.34
• IUPAC Name: 1-N-[3-(3,5-difluorophenyl)-1-hydroxy-1-[4-[(4-hydroxyphenyl)methyl]piperidin-2-yl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
• SMILES: CCCN(CCC)C(=O)c1cc(C)cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C2CC(Cc3ccc(O)cc3)CCN2)c1
• InChI: InChI=1S/C36H45F2N3O4/c1-4-12-41(13-5-2)36(45)28-15-23(3)14-27(21-28)35(44)40-33(20-26-17-29(37)22-30(38)18-26)34(43)32-19-25(10-11-39-32)16-24-6-8-31(42)9-7-24/h6-9,14-15,17-18,21-22,25,32-34,39,42-43H,4-5,10-13,16,19-20H2,1-3H3,(H,40,44)
• InChIKey: GRNNTEYGPJGNLW-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 101.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.77
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-N-[3-(3,5-difluorophenyl)-1-hydroxy-1-[4-[(4-hydroxyphenyl)methyl]piperidin-2-yl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

The IUPAC name of 1-N-[3-(3,5-difluorophenyl)-1-hydroxy-1-[4-[(4-hydroxyphenyl)methyl]piperidin-2-yl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (CID 143004861) is 1-N-[3-(3,5-difluorophenyl)-1-hydroxy-1-[4-[(4-hydroxyphenyl)methyl]piperidin-2-yl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

What is the SMILES notation for 1-N-[3-(3,5-difluorophenyl)-1-hydroxy-1-[4-[(4-hydroxyphenyl)methyl]piperidin-2-yl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

The canonical SMILES for 1-N-[3-(3,5-difluorophenyl)-1-hydroxy-1-[4-[(4-hydroxyphenyl)methyl]piperidin-2-yl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is CCCN(CCC)C(=O)c1cc(C)cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C2CC(Cc3ccc(O)cc3)CCN2)c1.

What is the InChIKey of 1-N-[3-(3,5-difluorophenyl)-1-hydroxy-1-[4-[(4-hydroxyphenyl)methyl]piperidin-2-yl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

The InChIKey is GRNNTEYGPJGNLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45F2N3O4/c1-4-12-41(13-5-2)36(45)28-15-23(3)14-27(21-28)35(44)40-33(20-26-17-29(37)22-30(38)18-26)34(43)32-19-25(10-11-39-32)16-24-6-8-31(42)9-7-24/h6-9,14-15,17-18,21-22,25,32-34,39,42-43H,4-5,10-13,16,19-20H2,1-3H3,(H,40,44).

What are the key properties of 1-N-[3-(3,5-difluorophenyl)-1-hydroxy-1-[4-[(4-hydroxyphenyl)methyl]piperidin-2-yl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

1-N-[3-(3,5-difluorophenyl)-1-hydroxy-1-[4-[(4-hydroxyphenyl)methyl]piperidin-2-yl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide has a molecular weight of 621.77 g/mol, XLogP of 5.55, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[3-(3,5-difluorophenyl)-1-hydroxy-1-[4-[(4-hydroxyphenyl)methyl]piperidin-2-yl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 143004861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).