N-[4-(hydroxymethyl)-8-(trifluoromethyl)-1,2,3,9-tetrahydrocarbazol-4-yl]-5-[2-(2-methoxyphenyl)ethynyl]-2-propan-2-yloxybenzamide

C33H31F3N2O4 — CID 25018401

About N-[4-(hydroxymethyl)-8-(trifluoromethyl)-1,2,3,9-tetrahydrocarbazol-4-yl]-5-[2-(2-methoxyphenyl)ethynyl]-2-propan-2-yloxybenzamide

N-[4-(hydroxymethyl)-8-(trifluoromethyl)-1,2,3,9-tetrahydrocarbazol-4-yl]-5-[2-(2-methoxyphenyl)ethynyl]-2-propan-2-yloxybenzamide (PubChem CID 25018401) has the molecular formula C33H31F3N2O4 and a molecular weight of 576.62 g/mol. Its IUPAC name is N-[4-(hydroxymethyl)-8-(trifluoromethyl)-1,2,3,9-tetrahydrocarbazol-4-yl]-5-[2-(2-methoxyphenyl)ethynyl]-2-propan-2-yloxybenzamide.

Molecular Properties

• Compound Name: N-[4-(hydroxymethyl)-8-(trifluoromethyl)-1,2,3,9-tetrahydrocarbazol-4-yl]-5-[2-(2-methoxyphenyl)ethynyl]-2-propan-2-yloxybenzamide
• PubChem CID: 25018401
• Molecular Formula: C33H31F3N2O4
• Molecular Weight: 576.62 g/mol
• Exact Mass: 576.22
• IUPAC Name: N-[4-(hydroxymethyl)-8-(trifluoromethyl)-1,2,3,9-tetrahydrocarbazol-4-yl]-5-[2-(2-methoxyphenyl)ethynyl]-2-propan-2-yloxybenzamide
• SMILES: COc1ccccc1C#Cc1ccc(OC(C)C)c(C(=O)NC2(CO)CCCc3[nH]c4c(C(F)(F)F)cccc4c32)c1
• InChI: InChI=1S/C33H31F3N2O4/c1-20(2)42-28-16-14-21(13-15-22-8-4-5-12-27(22)41-3)18-24(28)31(40)38-32(19-39)17-7-11-26-29(32)23-9-6-10-25(30(23)37-26)33(34,35)36/h4-6,8-10,12,14,16,18,20,37,39H,7,11,17,19H2,1-3H3,(H,38,40)
• InChIKey: KYJXKRWNYGKZHQ-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 83.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.62
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-(hydroxymethyl)-8-(trifluoromethyl)-1,2,3,9-tetrahydrocarbazol-4-yl]-5-[2-(2-methoxyphenyl)ethynyl]-2-propan-2-yloxybenzamide?

The IUPAC name of N-[4-(hydroxymethyl)-8-(trifluoromethyl)-1,2,3,9-tetrahydrocarbazol-4-yl]-5-[2-(2-methoxyphenyl)ethynyl]-2-propan-2-yloxybenzamide (CID 25018401) is N-[4-(hydroxymethyl)-8-(trifluoromethyl)-1,2,3,9-tetrahydrocarbazol-4-yl]-5-[2-(2-methoxyphenyl)ethynyl]-2-propan-2-yloxybenzamide.

What is the SMILES notation for N-[4-(hydroxymethyl)-8-(trifluoromethyl)-1,2,3,9-tetrahydrocarbazol-4-yl]-5-[2-(2-methoxyphenyl)ethynyl]-2-propan-2-yloxybenzamide?

The canonical SMILES for N-[4-(hydroxymethyl)-8-(trifluoromethyl)-1,2,3,9-tetrahydrocarbazol-4-yl]-5-[2-(2-methoxyphenyl)ethynyl]-2-propan-2-yloxybenzamide is COc1ccccc1C#Cc1ccc(OC(C)C)c(C(=O)NC2(CO)CCCc3[nH]c4c(C(F)(F)F)cccc4c32)c1.

What is the InChIKey of N-[4-(hydroxymethyl)-8-(trifluoromethyl)-1,2,3,9-tetrahydrocarbazol-4-yl]-5-[2-(2-methoxyphenyl)ethynyl]-2-propan-2-yloxybenzamide?

The InChIKey is KYJXKRWNYGKZHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31F3N2O4/c1-20(2)42-28-16-14-21(13-15-22-8-4-5-12-27(22)41-3)18-24(28)31(40)38-32(19-39)17-7-11-26-29(32)23-9-6-10-25(30(23)37-26)33(34,35)36/h4-6,8-10,12,14,16,18,20,37,39H,7,11,17,19H2,1-3H3,(H,38,40).

What are the key properties of N-[4-(hydroxymethyl)-8-(trifluoromethyl)-1,2,3,9-tetrahydrocarbazol-4-yl]-5-[2-(2-methoxyphenyl)ethynyl]-2-propan-2-yloxybenzamide?

N-[4-(hydroxymethyl)-8-(trifluoromethyl)-1,2,3,9-tetrahydrocarbazol-4-yl]-5-[2-(2-methoxyphenyl)ethynyl]-2-propan-2-yloxybenzamide has a molecular weight of 576.62 g/mol, XLogP of 6.34, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(hydroxymethyl)-8-(trifluoromethyl)-1,2,3,9-tetrahydrocarbazol-4-yl]-5-[2-(2-methoxyphenyl)ethynyl]-2-propan-2-yloxybenzamide is sourced from PubChem (CID 25018401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).