9-[4-[(5R)-5-[[2-(4-methylphenyl)benzoyl]amino]-1,3-oxathian-2-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide

C38H37F3N2O3S — CID 59916717

About 9-[4-[(5R)-5-[[2-(4-methylphenyl)benzoyl]amino]-1,3-oxathian-2-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide

9-[4-[(5R)-5-[[2-(4-methylphenyl)benzoyl]amino]-1,3-oxathian-2-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide (PubChem CID 59916717) has the molecular formula C38H37F3N2O3S and a molecular weight of 658.79 g/mol. Its IUPAC name is 9-[4-[(5R)-5-[[2-(4-methylphenyl)benzoyl]amino]-1,3-oxathian-2-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide.

Molecular Properties

• Compound Name: 9-[4-[(5R)-5-[[2-(4-methylphenyl)benzoyl]amino]-1,3-oxathian-2-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
• PubChem CID: 59916717
• Molecular Formula: C38H37F3N2O3S
• Molecular Weight: 658.79 g/mol
• Exact Mass: 658.25
• IUPAC Name: 9-[4-[(5R)-5-[[2-(4-methylphenyl)benzoyl]amino]-1,3-oxathian-2-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
• SMILES: Cc1ccc(-c2ccccc2C(=O)N[C@@H]2COC(CCCCC3(C(=O)NCC(F)(F)F)c4ccccc4-c4ccccc43)SC2)cc1
• InChI: InChI=1S/C38H37F3N2O3S/c1-25-17-19-26(20-18-25)28-10-2-3-13-31(28)35(44)43-27-22-46-34(47-23-27)16-8-9-21-37(36(45)42-24-38(39,40)41)32-14-6-4-11-29(32)30-12-5-7-15-33(30)37/h2-7,10-15,17-20,27,34H,8-9,16,21-24H2,1H3,(H,42,45)(H,43,44)/t27-,34?/m1/s1
• InChIKey: VLHJCSUAXKOHQY-RVLHTLCESA-N
• XLogP: 8.06
• TPSA: 67.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.79
LogP ≤ 5	8.06
H-Bond Donors ≤ 5	2
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 9-[4-[(5R)-5-[[2-(4-methylphenyl)benzoyl]amino]-1,3-oxathian-2-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?

The IUPAC name of 9-[4-[(5R)-5-[[2-(4-methylphenyl)benzoyl]amino]-1,3-oxathian-2-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide (CID 59916717) is 9-[4-[(5R)-5-[[2-(4-methylphenyl)benzoyl]amino]-1,3-oxathian-2-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide.

What is the SMILES notation for 9-[4-[(5R)-5-[[2-(4-methylphenyl)benzoyl]amino]-1,3-oxathian-2-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?

The canonical SMILES for 9-[4-[(5R)-5-[[2-(4-methylphenyl)benzoyl]amino]-1,3-oxathian-2-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide is Cc1ccc(-c2ccccc2C(=O)N[C@@H]2COC(CCCCC3(C(=O)NCC(F)(F)F)c4ccccc4-c4ccccc43)SC2)cc1.

What is the InChIKey of 9-[4-[(5R)-5-[[2-(4-methylphenyl)benzoyl]amino]-1,3-oxathian-2-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?

The InChIKey is VLHJCSUAXKOHQY-RVLHTLCESA-N. The full InChI is InChI=1S/C38H37F3N2O3S/c1-25-17-19-26(20-18-25)28-10-2-3-13-31(28)35(44)43-27-22-46-34(47-23-27)16-8-9-21-37(36(45)42-24-38(39,40)41)32-14-6-4-11-29(32)30-12-5-7-15-33(30)37/h2-7,10-15,17-20,27,34H,8-9,16,21-24H2,1H3,(H,42,45)(H,43,44)/t27-,34?/m1/s1.

What are the key properties of 9-[4-[(5R)-5-[[2-(4-methylphenyl)benzoyl]amino]-1,3-oxathian-2-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?

9-[4-[(5R)-5-[[2-(4-methylphenyl)benzoyl]amino]-1,3-oxathian-2-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide has a molecular weight of 658.79 g/mol, XLogP of 8.06, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-[(5R)-5-[[2-(4-methylphenyl)benzoyl]amino]-1,3-oxathian-2-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide is sourced from PubChem (CID 59916717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).