1-N-[(2S,3R)-4-[4-(4-acetamidophenoxy)anilino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

C39H44F2N4O5 — CID 69424898

About 1-N-[(2S,3R)-4-[4-(4-acetamidophenoxy)anilino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

1-N-[(2S,3R)-4-[4-(4-acetamidophenoxy)anilino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (PubChem CID 69424898) has the molecular formula C39H44F2N4O5 and a molecular weight of 686.80 g/mol. Its IUPAC name is 1-N-[(2S,3R)-4-[4-(4-acetamidophenoxy)anilino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-[(2S,3R)-4-[4-(4-acetamidophenoxy)anilino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
• PubChem CID: 69424898
• Molecular Formula: C39H44F2N4O5
• Molecular Weight: 686.80 g/mol
• Exact Mass: 686.33
• IUPAC Name: 1-N-[(2S,3R)-4-[4-(4-acetamidophenoxy)anilino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
• SMILES: CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNc2ccc(Oc3ccc(NC(C)=O)cc3)cc2)c1
• InChI: InChI=1S/C39H44F2N4O5/c1-5-15-45(16-6-2)39(49)29-18-25(3)17-28(22-29)38(48)44-36(21-27-19-30(40)23-31(41)20-27)37(47)24-42-32-7-11-34(12-8-32)50-35-13-9-33(10-14-35)43-26(4)46/h7-14,17-20,22-23,36-37,42,47H,5-6,15-16,21,24H2,1-4H3,(H,43,46)(H,44,48)/t36-,37+/m0/s1
• InChIKey: JVJSCLRSJNDUIO-PQQNNWGCSA-N
• XLogP: 7.10
• TPSA: 120.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.80
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-N-[(2S,3R)-4-[4-(4-acetamidophenoxy)anilino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

The IUPAC name of 1-N-[(2S,3R)-4-[4-(4-acetamidophenoxy)anilino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (CID 69424898) is 1-N-[(2S,3R)-4-[4-(4-acetamidophenoxy)anilino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

What is the SMILES notation for 1-N-[(2S,3R)-4-[4-(4-acetamidophenoxy)anilino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

The canonical SMILES for 1-N-[(2S,3R)-4-[4-(4-acetamidophenoxy)anilino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNc2ccc(Oc3ccc(NC(C)=O)cc3)cc2)c1.

What is the InChIKey of 1-N-[(2S,3R)-4-[4-(4-acetamidophenoxy)anilino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

The InChIKey is JVJSCLRSJNDUIO-PQQNNWGCSA-N. The full InChI is InChI=1S/C39H44F2N4O5/c1-5-15-45(16-6-2)39(49)29-18-25(3)17-28(22-29)38(48)44-36(21-27-19-30(40)23-31(41)20-27)37(47)24-42-32-7-11-34(12-8-32)50-35-13-9-33(10-14-35)43-26(4)46/h7-14,17-20,22-23,36-37,42,47H,5-6,15-16,21,24H2,1-4H3,(H,43,46)(H,44,48)/t36-,37+/m0/s1.

What are the key properties of 1-N-[(2S,3R)-4-[4-(4-acetamidophenoxy)anilino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

1-N-[(2S,3R)-4-[4-(4-acetamidophenoxy)anilino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide has a molecular weight of 686.80 g/mol, XLogP of 7.10, 16 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[(2S,3R)-4-[4-(4-acetamidophenoxy)anilino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 69424898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).