1-[(2S,3R)-4-[2-(4-fluorophenyl)ethylamino]-3-hydroxy-1-phenylbutan-2-yl]-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide

C32H42FN3O3 — CID 154452449

About 1-[(2S,3R)-4-[2-(4-fluorophenyl)ethylamino]-3-hydroxy-1-phenylbutan-2-yl]-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide

1-[(2S,3R)-4-[2-(4-fluorophenyl)ethylamino]-3-hydroxy-1-phenylbutan-2-yl]-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide (PubChem CID 154452449) has the molecular formula C32H42FN3O3 and a molecular weight of 535.70 g/mol. Its IUPAC name is 1-[(2S,3R)-4-[2-(4-fluorophenyl)ethylamino]-3-hydroxy-1-phenylbutan-2-yl]-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1-[(2S,3R)-4-[2-(4-fluorophenyl)ethylamino]-3-hydroxy-1-phenylbutan-2-yl]-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide
• PubChem CID: 154452449
• Molecular Formula: C32H42FN3O3
• Molecular Weight: 535.70 g/mol
• Exact Mass: 535.32
• IUPAC Name: 1-[(2S,3R)-4-[2-(4-fluorophenyl)ethylamino]-3-hydroxy-1-phenylbutan-2-yl]-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide
• SMILES: CCCN(CCC)C(=O)C1([C@H](Cc2ccccc2)[C@@H](O)CNCCc2ccc(F)cc2)C=CC=C(C(N)=O)C1
• InChI: InChI=1S/C32H42FN3O3/c1-3-19-36(20-4-2)31(39)32(17-8-11-26(22-32)30(34)38)28(21-25-9-6-5-7-10-25)29(37)23-35-18-16-24-12-14-27(33)15-13-24/h5-15,17,28-29,35,37H,3-4,16,18-23H2,1-2H3,(H2,34,38)/t28-,29+,32?/m1/s1
• InChIKey: FKVPBDAGAQMOLI-YPHHBYMXSA-N
• XLogP: 4.18
• TPSA: 95.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.70
LogP ≤ 5	4.18
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-[2-(4-fluorophenyl)ethylamino]-3-hydroxy-1-phenylbutan-2-yl]-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide?

The IUPAC name of 1-[(2S,3R)-4-[2-(4-fluorophenyl)ethylamino]-3-hydroxy-1-phenylbutan-2-yl]-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide (CID 154452449) is 1-[(2S,3R)-4-[2-(4-fluorophenyl)ethylamino]-3-hydroxy-1-phenylbutan-2-yl]-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide.

What is the SMILES notation for 1-[(2S,3R)-4-[2-(4-fluorophenyl)ethylamino]-3-hydroxy-1-phenylbutan-2-yl]-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide?

The canonical SMILES for 1-[(2S,3R)-4-[2-(4-fluorophenyl)ethylamino]-3-hydroxy-1-phenylbutan-2-yl]-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide is CCCN(CCC)C(=O)C1([C@H](Cc2ccccc2)[C@@H](O)CNCCc2ccc(F)cc2)C=CC=C(C(N)=O)C1.

What is the InChIKey of 1-[(2S,3R)-4-[2-(4-fluorophenyl)ethylamino]-3-hydroxy-1-phenylbutan-2-yl]-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide?

The InChIKey is FKVPBDAGAQMOLI-YPHHBYMXSA-N. The full InChI is InChI=1S/C32H42FN3O3/c1-3-19-36(20-4-2)31(39)32(17-8-11-26(22-32)30(34)38)28(21-25-9-6-5-7-10-25)29(37)23-35-18-16-24-12-14-27(33)15-13-24/h5-15,17,28-29,35,37H,3-4,16,18-23H2,1-2H3,(H2,34,38)/t28-,29+,32?/m1/s1.

What are the key properties of 1-[(2S,3R)-4-[2-(4-fluorophenyl)ethylamino]-3-hydroxy-1-phenylbutan-2-yl]-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide?

1-[(2S,3R)-4-[2-(4-fluorophenyl)ethylamino]-3-hydroxy-1-phenylbutan-2-yl]-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide has a molecular weight of 535.70 g/mol, XLogP of 4.18, 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-[2-(4-fluorophenyl)ethylamino]-3-hydroxy-1-phenylbutan-2-yl]-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide is sourced from PubChem (CID 154452449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).