N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-propan-2-yl-4-(trifluoromethyl)benzamide

C30H29F4N3O2 — CID 4123268

About N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-propan-2-yl-4-(trifluoromethyl)benzamide

N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-propan-2-yl-4-(trifluoromethyl)benzamide (PubChem CID 4123268) has the molecular formula C30H29F4N3O2 and a molecular weight of 539.57 g/mol. Its IUPAC name is N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-propan-2-yl-4-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-propan-2-yl-4-(trifluoromethyl)benzamide
• PubChem CID: 4123268
• Molecular Formula: C30H29F4N3O2
• Molecular Weight: 539.57 g/mol
• Exact Mass: 539.22
• IUPAC Name: N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-propan-2-yl-4-(trifluoromethyl)benzamide
• SMILES: CC(C)N(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(F)cc1)C(=O)c1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C30H29F4N3O2/c1-20(2)37(29(39)22-9-11-24(12-10-22)30(32,33)34)19-28(38)36(18-21-7-13-25(31)14-8-21)16-15-23-17-35-27-6-4-3-5-26(23)27/h3-14,17,20,35H,15-16,18-19H2,1-2H3
• InChIKey: CUEAKATYFBIGGX-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 56.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.57
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-propan-2-yl-4-(trifluoromethyl)benzamide?

The IUPAC name of N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-propan-2-yl-4-(trifluoromethyl)benzamide (CID 4123268) is N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-propan-2-yl-4-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-propan-2-yl-4-(trifluoromethyl)benzamide?

The canonical SMILES for N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-propan-2-yl-4-(trifluoromethyl)benzamide is CC(C)N(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(F)cc1)C(=O)c1ccc(C(F)(F)F)cc1.

What is the InChIKey of N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-propan-2-yl-4-(trifluoromethyl)benzamide?

The InChIKey is CUEAKATYFBIGGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F4N3O2/c1-20(2)37(29(39)22-9-11-24(12-10-22)30(32,33)34)19-28(38)36(18-21-7-13-25(31)14-8-21)16-15-23-17-35-27-6-4-3-5-26(23)27/h3-14,17,20,35H,15-16,18-19H2,1-2H3.

What are the key properties of N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-propan-2-yl-4-(trifluoromethyl)benzamide?

N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-propan-2-yl-4-(trifluoromethyl)benzamide has a molecular weight of 539.57 g/mol, XLogP of 6.45, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-propan-2-yl-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 4123268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).