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

C29H43F2N3O3 — CID 154452395

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

1-[(2S,3R)-4-(butylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide (PubChem CID 154452395) has the molecular formula C29H43F2N3O3 and a molecular weight of 519.68 g/mol. Its IUPAC name is 1-[(2S,3R)-4-(butylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1-[(2S,3R)-4-(butylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide
• PubChem CID: 154452395
• Molecular Formula: C29H43F2N3O3
• Molecular Weight: 519.68 g/mol
• Exact Mass: 519.33
• IUPAC Name: 1-[(2S,3R)-4-(butylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide
• SMILES: CCCCNC[C@H](O)[C@@H](Cc1cc(F)cc(F)c1)C1(C(=O)N(CCC)CCC)C=C(C)C=C(C(N)=O)C1
• InChI: InChI=1S/C29H43F2N3O3/c1-5-8-9-33-19-26(35)25(15-21-13-23(30)16-24(31)14-21)29(28(37)34(10-6-2)11-7-3)17-20(4)12-22(18-29)27(32)36/h12-14,16-17,25-26,33,35H,5-11,15,18-19H2,1-4H3,(H2,32,36)/t25-,26+,29?/m1/s1
• InChIKey: DKKHOSGPXBCTDM-SSDKUHEVSA-N
• XLogP: 4.27
• TPSA: 95.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.68
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

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)-4-(butylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide?

The IUPAC name of 1-[(2S,3R)-4-(butylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide (CID 154452395) is 1-[(2S,3R)-4-(butylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide.

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

The canonical SMILES for 1-[(2S,3R)-4-(butylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide is CCCCNC[C@H](O)[C@@H](Cc1cc(F)cc(F)c1)C1(C(=O)N(CCC)CCC)C=C(C)C=C(C(N)=O)C1.

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

The InChIKey is DKKHOSGPXBCTDM-SSDKUHEVSA-N. The full InChI is InChI=1S/C29H43F2N3O3/c1-5-8-9-33-19-26(35)25(15-21-13-23(30)16-24(31)14-21)29(28(37)34(10-6-2)11-7-3)17-20(4)12-22(18-29)27(32)36/h12-14,16-17,25-26,33,35H,5-11,15,18-19H2,1-4H3,(H2,32,36)/t25-,26+,29?/m1/s1.

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

1-[(2S,3R)-4-(butylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide has a molecular weight of 519.68 g/mol, XLogP of 4.27, 15 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S,3R)-4-(butylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide is sourced from PubChem (CID 154452395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).