1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-(pyridin-2-ylmethylamino)butan-2-yl]-5-(1,3-oxazol-2-yl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

C33H37F2N5O4 — CID 72651283

About 1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-(pyridin-2-ylmethylamino)butan-2-yl]-5-(1,3-oxazol-2-yl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-(pyridin-2-ylmethylamino)butan-2-yl]-5-(1,3-oxazol-2-yl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (PubChem CID 72651283) has the molecular formula C33H37F2N5O4 and a molecular weight of 605.69 g/mol. Its IUPAC name is 1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-(pyridin-2-ylmethylamino)butan-2-yl]-5-(1,3-oxazol-2-yl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-(pyridin-2-ylmethylamino)butan-2-yl]-5-(1,3-oxazol-2-yl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
• PubChem CID: 72651283
• Molecular Formula: C33H37F2N5O4
• Molecular Weight: 605.69 g/mol
• Exact Mass: 605.28
• IUPAC Name: 1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-(pyridin-2-ylmethylamino)butan-2-yl]-5-(1,3-oxazol-2-yl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
• SMILES: CCCN(CCC)C(=O)c1cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)CNCc2ccccn2)cc(-c2ncco2)c1
• InChI: InChI=1S/C33H37F2N5O4/c1-3-10-40(11-4-2)33(43)25-17-23(16-24(18-25)32-38-9-12-44-32)31(42)39-29(15-22-13-26(34)19-27(35)14-22)30(41)21-36-20-28-7-5-6-8-37-28/h5-9,12-14,16-19,29-30,36,41H,3-4,10-11,15,20-21H2,1-2H3,(H,39,42)
• InChIKey: DSOBGDILCLDEEC-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 120.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.69
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-(pyridin-2-ylmethylamino)butan-2-yl]-5-(1,3-oxazol-2-yl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

The IUPAC name of 1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-(pyridin-2-ylmethylamino)butan-2-yl]-5-(1,3-oxazol-2-yl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (CID 72651283) is 1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-(pyridin-2-ylmethylamino)butan-2-yl]-5-(1,3-oxazol-2-yl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

What is the SMILES notation for 1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-(pyridin-2-ylmethylamino)butan-2-yl]-5-(1,3-oxazol-2-yl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

The canonical SMILES for 1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-(pyridin-2-ylmethylamino)butan-2-yl]-5-(1,3-oxazol-2-yl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is CCCN(CCC)C(=O)c1cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)CNCc2ccccn2)cc(-c2ncco2)c1.

What is the InChIKey of 1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-(pyridin-2-ylmethylamino)butan-2-yl]-5-(1,3-oxazol-2-yl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

The InChIKey is DSOBGDILCLDEEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37F2N5O4/c1-3-10-40(11-4-2)33(43)25-17-23(16-24(18-25)32-38-9-12-44-32)31(42)39-29(15-22-13-26(34)19-27(35)14-22)30(41)21-36-20-28-7-5-6-8-37-28/h5-9,12-14,16-19,29-30,36,41H,3-4,10-11,15,20-21H2,1-2H3,(H,39,42).

What are the key properties of 1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-(pyridin-2-ylmethylamino)butan-2-yl]-5-(1,3-oxazol-2-yl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-(pyridin-2-ylmethylamino)butan-2-yl]-5-(1,3-oxazol-2-yl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide has a molecular weight of 605.69 g/mol, XLogP of 4.77, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-(pyridin-2-ylmethylamino)butan-2-yl]-5-(1,3-oxazol-2-yl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 72651283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).