1-N-[5-benzamido-1-(3,5-difluorophenyl)-3,4-dihydroxyhexan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide

C34H40F2N4O6 — CID 22051306

About 1-N-[5-benzamido-1-(3,5-difluorophenyl)-3,4-dihydroxyhexan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide

1-N-[5-benzamido-1-(3,5-difluorophenyl)-3,4-dihydroxyhexan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide (PubChem CID 22051306) has the molecular formula C34H40F2N4O6 and a molecular weight of 638.71 g/mol. Its IUPAC name is 1-N-[5-benzamido-1-(3,5-difluorophenyl)-3,4-dihydroxyhexan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide.

Molecular Properties

• Compound Name: 1-N-[5-benzamido-1-(3,5-difluorophenyl)-3,4-dihydroxyhexan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide
• PubChem CID: 22051306
• Molecular Formula: C34H40F2N4O6
• Molecular Weight: 638.71 g/mol
• Exact Mass: 638.29
• IUPAC Name: 1-N-[5-benzamido-1-(3,5-difluorophenyl)-3,4-dihydroxyhexan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide
• SMILES: CCCN(CCC)C(=O)c1cc(C(N)=O)cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C(O)C(C)NC(=O)c2ccccc2)c1
• InChI: InChI=1S/C34H40F2N4O6/c1-4-11-40(12-5-2)34(46)25-17-23(31(37)43)16-24(18-25)33(45)39-28(15-21-13-26(35)19-27(36)14-21)30(42)29(41)20(3)38-32(44)22-9-7-6-8-10-22/h6-10,13-14,16-20,28-30,41-42H,4-5,11-12,15H2,1-3H3,(H2,37,43)(H,38,44)(H,39,45)
• InChIKey: HTVWVJCBQHMJBR-UHFFFAOYSA-N
• XLogP: 3.21
• TPSA: 162.06 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	638.71
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-N-[5-benzamido-1-(3,5-difluorophenyl)-3,4-dihydroxyhexan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide?

The IUPAC name of 1-N-[5-benzamido-1-(3,5-difluorophenyl)-3,4-dihydroxyhexan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide (CID 22051306) is 1-N-[5-benzamido-1-(3,5-difluorophenyl)-3,4-dihydroxyhexan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide.

What is the SMILES notation for 1-N-[5-benzamido-1-(3,5-difluorophenyl)-3,4-dihydroxyhexan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide?

The canonical SMILES for 1-N-[5-benzamido-1-(3,5-difluorophenyl)-3,4-dihydroxyhexan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide is CCCN(CCC)C(=O)c1cc(C(N)=O)cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C(O)C(C)NC(=O)c2ccccc2)c1.

What is the InChIKey of 1-N-[5-benzamido-1-(3,5-difluorophenyl)-3,4-dihydroxyhexan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide?

The InChIKey is HTVWVJCBQHMJBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40F2N4O6/c1-4-11-40(12-5-2)34(46)25-17-23(31(37)43)16-24(18-25)33(45)39-28(15-21-13-26(35)19-27(36)14-21)30(42)29(41)20(3)38-32(44)22-9-7-6-8-10-22/h6-10,13-14,16-20,28-30,41-42H,4-5,11-12,15H2,1-3H3,(H2,37,43)(H,38,44)(H,39,45).

What are the key properties of 1-N-[5-benzamido-1-(3,5-difluorophenyl)-3,4-dihydroxyhexan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide?

1-N-[5-benzamido-1-(3,5-difluorophenyl)-3,4-dihydroxyhexan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide has a molecular weight of 638.71 g/mol, XLogP of 3.21, 15 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[5-benzamido-1-(3,5-difluorophenyl)-3,4-dihydroxyhexan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide is sourced from PubChem (CID 22051306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).