N-cyclopropyl-4-fluoro-N-[2-[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]benzamide

C30H27F4N3O2 — CID 3278421

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

N-cyclopropyl-4-fluoro-N-[2-[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]benzamide (PubChem CID 3278421) has the molecular formula C30H27F4N3O2 and a molecular weight of 537.56 g/mol. Its IUPAC name is N-cyclopropyl-4-fluoro-N-[2-[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]benzamide.

Molecular Properties

• Compound Name: N-cyclopropyl-4-fluoro-N-[2-[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]benzamide
• PubChem CID: 3278421
• Molecular Formula: C30H27F4N3O2
• Molecular Weight: 537.56 g/mol
• Exact Mass: 537.20
• IUPAC Name: N-cyclopropyl-4-fluoro-N-[2-[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]benzamide
• SMILES: O=C(CN(C(=O)c1ccc(F)cc1)C1CC1)N(CCc1c[nH]c2ccccc12)Cc1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C30H27F4N3O2/c31-24-11-7-21(8-12-24)29(39)37(25-13-14-25)19-28(38)36(18-20-5-9-23(10-6-20)30(32,33)34)16-15-22-17-35-27-4-2-1-3-26(22)27/h1-12,17,25,35H,13-16,18-19H2
• InChIKey: XADFDZRXWUKCRW-UHFFFAOYSA-N
• XLogP: 6.20
• 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	537.56
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

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

The IUPAC name of N-cyclopropyl-4-fluoro-N-[2-[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]benzamide (CID 3278421) is N-cyclopropyl-4-fluoro-N-[2-[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]benzamide.

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

The canonical SMILES for N-cyclopropyl-4-fluoro-N-[2-[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]benzamide is O=C(CN(C(=O)c1ccc(F)cc1)C1CC1)N(CCc1c[nH]c2ccccc12)Cc1ccc(C(F)(F)F)cc1.

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

The InChIKey is XADFDZRXWUKCRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F4N3O2/c31-24-11-7-21(8-12-24)29(39)37(25-13-14-25)19-28(38)36(18-20-5-9-23(10-6-20)30(32,33)34)16-15-22-17-35-27-4-2-1-3-26(22)27/h1-12,17,25,35H,13-16,18-19H2.

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

N-cyclopropyl-4-fluoro-N-[2-[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]benzamide has a molecular weight of 537.56 g/mol, XLogP of 6.20, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-4-fluoro-N-[2-[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]benzamide is sourced from PubChem (CID 3278421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).