N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(3,4-dichlorophenyl)-4-[2-(5-fluoro-1H-indol-3-yl)ethylamino]butanamide

C29H24Cl2F7N3O — CID 23567635

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(3,4-dichlorophenyl)-4-[2-(5-fluoro-1H-indol-3-yl)ethylamino]butanamide

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(3,4-dichlorophenyl)-4-[2-(5-fluoro-1H-indol-3-yl)ethylamino]butanamide (PubChem CID 23567635) has the molecular formula C29H24Cl2F7N3O and a molecular weight of 634.42 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(3,4-dichlorophenyl)-4-[2-(5-fluoro-1H-indol-3-yl)ethylamino]butanamide.

Molecular Properties

• Compound Name: N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(3,4-dichlorophenyl)-4-[2-(5-fluoro-1H-indol-3-yl)ethylamino]butanamide
• PubChem CID: 23567635
• Molecular Formula: C29H24Cl2F7N3O
• Molecular Weight: 634.42 g/mol
• Exact Mass: 633.12
• IUPAC Name: N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(3,4-dichlorophenyl)-4-[2-(5-fluoro-1H-indol-3-yl)ethylamino]butanamide
• SMILES: O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCNCCc1c[nH]c2ccc(F)cc12)c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C29H24Cl2F7N3O/c30-24-3-1-17(11-25(24)31)22(6-8-39-7-5-18-15-40-26-4-2-21(32)13-23(18)26)27(42)41-14-16-9-19(28(33,34)35)12-20(10-16)29(36,37)38/h1-4,9-13,15,22,39-40H,5-8,14H2,(H,41,42)
• InChIKey: GDYIBKBSAUTWIE-UHFFFAOYSA-N
• XLogP: 8.27
• TPSA: 56.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.42
LogP ≤ 5	8.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(3,4-dichlorophenyl)-4-[2-(5-fluoro-1H-indol-3-yl)ethylamino]butanamide?

The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(3,4-dichlorophenyl)-4-[2-(5-fluoro-1H-indol-3-yl)ethylamino]butanamide (CID 23567635) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(3,4-dichlorophenyl)-4-[2-(5-fluoro-1H-indol-3-yl)ethylamino]butanamide.

What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(3,4-dichlorophenyl)-4-[2-(5-fluoro-1H-indol-3-yl)ethylamino]butanamide?

The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(3,4-dichlorophenyl)-4-[2-(5-fluoro-1H-indol-3-yl)ethylamino]butanamide is O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCNCCc1c[nH]c2ccc(F)cc12)c1ccc(Cl)c(Cl)c1.

What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(3,4-dichlorophenyl)-4-[2-(5-fluoro-1H-indol-3-yl)ethylamino]butanamide?

The InChIKey is GDYIBKBSAUTWIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24Cl2F7N3O/c30-24-3-1-17(11-25(24)31)22(6-8-39-7-5-18-15-40-26-4-2-21(32)13-23(18)26)27(42)41-14-16-9-19(28(33,34)35)12-20(10-16)29(36,37)38/h1-4,9-13,15,22,39-40H,5-8,14H2,(H,41,42).

What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(3,4-dichlorophenyl)-4-[2-(5-fluoro-1H-indol-3-yl)ethylamino]butanamide?

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(3,4-dichlorophenyl)-4-[2-(5-fluoro-1H-indol-3-yl)ethylamino]butanamide has a molecular weight of 634.42 g/mol, XLogP of 8.27, 10 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(3,4-dichlorophenyl)-4-[2-(5-fluoro-1H-indol-3-yl)ethylamino]butanamide is sourced from PubChem (CID 23567635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).