1-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(2-methoxyethylamino)butan-2-yl]-5-methyl-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide

C28H41F2N3O4 — CID 154511435

About 1-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(2-methoxyethylamino)butan-2-yl]-5-methyl-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide

1-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(2-methoxyethylamino)butan-2-yl]-5-methyl-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide (PubChem CID 154511435) has the molecular formula C28H41F2N3O4 and a molecular weight of 521.65 g/mol. Its IUPAC name is 1-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(2-methoxyethylamino)butan-2-yl]-5-methyl-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(2-methoxyethylamino)butan-2-yl]-5-methyl-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide
• PubChem CID: 154511435
• Molecular Formula: C28H41F2N3O4
• Molecular Weight: 521.65 g/mol
• Exact Mass: 521.31
• IUPAC Name: 1-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(2-methoxyethylamino)butan-2-yl]-5-methyl-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide
• SMILES: CCCN(CCC)C(=O)C1([C@H](Cc2cc(F)cc(F)c2)[C@@H](O)CNCCOC)C=C(C)C=C(C(N)=O)C1
• InChI: InChI=1S/C28H41F2N3O4/c1-5-8-33(9-6-2)27(36)28(16-19(3)11-21(17-28)26(31)35)24(25(34)18-32-7-10-37-4)14-20-12-22(29)15-23(30)13-20/h11-13,15-16,24-25,32,34H,5-10,14,17-18H2,1-4H3,(H2,31,35)/t24-,25+,28?/m1/s1
• InChIKey: KARDVQKYUXJORX-CRWLQCRJSA-N
• XLogP: 3.12
• TPSA: 104.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.65
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(2-methoxyethylamino)butan-2-yl]-5-methyl-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide?

The IUPAC name of 1-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(2-methoxyethylamino)butan-2-yl]-5-methyl-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide (CID 154511435) is 1-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(2-methoxyethylamino)butan-2-yl]-5-methyl-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide.

What is the SMILES notation for 1-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(2-methoxyethylamino)butan-2-yl]-5-methyl-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide?

The canonical SMILES for 1-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(2-methoxyethylamino)butan-2-yl]-5-methyl-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide is CCCN(CCC)C(=O)C1([C@H](Cc2cc(F)cc(F)c2)[C@@H](O)CNCCOC)C=C(C)C=C(C(N)=O)C1.

What is the InChIKey of 1-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(2-methoxyethylamino)butan-2-yl]-5-methyl-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide?

The InChIKey is KARDVQKYUXJORX-CRWLQCRJSA-N. The full InChI is InChI=1S/C28H41F2N3O4/c1-5-8-33(9-6-2)27(36)28(16-19(3)11-21(17-28)26(31)35)24(25(34)18-32-7-10-37-4)14-20-12-22(29)15-23(30)13-20/h11-13,15-16,24-25,32,34H,5-10,14,17-18H2,1-4H3,(H2,31,35)/t24-,25+,28?/m1/s1.

What are the key properties of 1-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(2-methoxyethylamino)butan-2-yl]-5-methyl-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide?

1-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(2-methoxyethylamino)butan-2-yl]-5-methyl-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide has a molecular weight of 521.65 g/mol, XLogP of 3.12, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(2-methoxyethylamino)butan-2-yl]-5-methyl-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide is sourced from PubChem (CID 154511435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).