5-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-tert-butyl-8-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylic acid

C27H30F6N2O3 — CID 87538961

About 5-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-tert-butyl-8-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylic acid

5-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-tert-butyl-8-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylic acid (PubChem CID 87538961) has the molecular formula C27H30F6N2O3 and a molecular weight of 544.54 g/mol. Its IUPAC name is 5-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-tert-butyl-8-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylic acid.

Molecular Properties

• Compound Name: 5-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-tert-butyl-8-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylic acid
• PubChem CID: 87538961
• Molecular Formula: C27H30F6N2O3
• Molecular Weight: 544.54 g/mol
• Exact Mass: 544.22
• IUPAC Name: 5-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-tert-butyl-8-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylic acid
• SMILES: CC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCC(C(C)(C)C)N(C(=O)O)c2cc(C)ccc21
• InChI: InChI=1S/C27H30F6N2O3/c1-15-6-7-20-21(8-9-23(25(3,4)5)35(24(37)38)22(20)10-15)34(16(2)36)14-17-11-18(26(28,29)30)13-19(12-17)27(31,32)33/h6-7,10-13,21,23H,8-9,14H2,1-5H3,(H,37,38)
• InChIKey: PSMOYKGZDUWMOX-UHFFFAOYSA-N
• XLogP: 7.82
• TPSA: 60.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.54
LogP ≤ 5	7.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 5-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-tert-butyl-8-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylic acid?

The IUPAC name of 5-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-tert-butyl-8-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylic acid (CID 87538961) is 5-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-tert-butyl-8-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylic acid.

What is the SMILES notation for 5-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-tert-butyl-8-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylic acid?

The canonical SMILES for 5-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-tert-butyl-8-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylic acid is CC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCC(C(C)(C)C)N(C(=O)O)c2cc(C)ccc21.

What is the InChIKey of 5-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-tert-butyl-8-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylic acid?

The InChIKey is PSMOYKGZDUWMOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F6N2O3/c1-15-6-7-20-21(8-9-23(25(3,4)5)35(24(37)38)22(20)10-15)34(16(2)36)14-17-11-18(26(28,29)30)13-19(12-17)27(31,32)33/h6-7,10-13,21,23H,8-9,14H2,1-5H3,(H,37,38).

What are the key properties of 5-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-tert-butyl-8-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylic acid?

5-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-tert-butyl-8-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylic acid has a molecular weight of 544.54 g/mol, XLogP of 7.82, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-tert-butyl-8-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylic acid is sourced from PubChem (CID 87538961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).