2-[[1-[4-(5-fluoro-2-pyridinyl)benzoyl]piperidin-4-yl]methyl]-3,9-dimethyl-N-(2,2,2-trifluoroethyl)-3,4-dihydro-2-benzazepine-8-carboxamide

C33H34F4N4O2 — CID 123208816

About 2-[[1-[4-(5-fluoro-2-pyridinyl)benzoyl]piperidin-4-yl]methyl]-3,9-dimethyl-N-(2,2,2-trifluoroethyl)-3,4-dihydro-2-benzazepine-8-carboxamide

2-[[1-[4-(5-fluoro-2-pyridinyl)benzoyl]piperidin-4-yl]methyl]-3,9-dimethyl-N-(2,2,2-trifluoroethyl)-3,4-dihydro-2-benzazepine-8-carboxamide (PubChem CID 123208816) has the molecular formula C33H34F4N4O2 and a molecular weight of 594.65 g/mol. Its IUPAC name is 2-[[1-[4-(5-fluoro-2-pyridinyl)benzoyl]piperidin-4-yl]methyl]-3,9-dimethyl-N-(2,2,2-trifluoroethyl)-3,4-dihydro-2-benzazepine-8-carboxamide.

Molecular Properties

• Compound Name: 2-[[1-[4-(5-fluoro-2-pyridinyl)benzoyl]piperidin-4-yl]methyl]-3,9-dimethyl-N-(2,2,2-trifluoroethyl)-3,4-dihydro-2-benzazepine-8-carboxamide
• PubChem CID: 123208816
• Molecular Formula: C33H34F4N4O2
• Molecular Weight: 594.65 g/mol
• Exact Mass: 594.26
• IUPAC Name: 2-[[1-[4-(5-fluoro-2-pyridinyl)benzoyl]piperidin-4-yl]methyl]-3,9-dimethyl-N-(2,2,2-trifluoroethyl)-3,4-dihydro-2-benzazepine-8-carboxamide
• SMILES: Cc1c(C(=O)NCC(F)(F)F)ccc2c1=CN(CC1CCN(C(=O)c3ccc(-c4ccc(F)cn4)cc3)CC1)C(C)CC=2
• InChI: InChI=1S/C33H34F4N4O2/c1-21-3-4-24-9-11-28(31(42)39-20-33(35,36)37)22(2)29(24)19-41(21)18-23-13-15-40(16-14-23)32(43)26-7-5-25(6-8-26)30-12-10-27(34)17-38-30/h4-12,17,19,21,23H,3,13-16,18,20H2,1-2H3,(H,39,42)
• InChIKey: AKURBWRGNKGYHF-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 65.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.65
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[4-(5-fluoro-2-pyridinyl)benzoyl]piperidin-4-yl]methyl]-3,9-dimethyl-N-(2,2,2-trifluoroethyl)-3,4-dihydro-2-benzazepine-8-carboxamide?

The IUPAC name of 2-[[1-[4-(5-fluoro-2-pyridinyl)benzoyl]piperidin-4-yl]methyl]-3,9-dimethyl-N-(2,2,2-trifluoroethyl)-3,4-dihydro-2-benzazepine-8-carboxamide (CID 123208816) is 2-[[1-[4-(5-fluoro-2-pyridinyl)benzoyl]piperidin-4-yl]methyl]-3,9-dimethyl-N-(2,2,2-trifluoroethyl)-3,4-dihydro-2-benzazepine-8-carboxamide.

What is the SMILES notation for 2-[[1-[4-(5-fluoro-2-pyridinyl)benzoyl]piperidin-4-yl]methyl]-3,9-dimethyl-N-(2,2,2-trifluoroethyl)-3,4-dihydro-2-benzazepine-8-carboxamide?

The canonical SMILES for 2-[[1-[4-(5-fluoro-2-pyridinyl)benzoyl]piperidin-4-yl]methyl]-3,9-dimethyl-N-(2,2,2-trifluoroethyl)-3,4-dihydro-2-benzazepine-8-carboxamide is Cc1c(C(=O)NCC(F)(F)F)ccc2c1=CN(CC1CCN(C(=O)c3ccc(-c4ccc(F)cn4)cc3)CC1)C(C)CC=2.

What is the InChIKey of 2-[[1-[4-(5-fluoro-2-pyridinyl)benzoyl]piperidin-4-yl]methyl]-3,9-dimethyl-N-(2,2,2-trifluoroethyl)-3,4-dihydro-2-benzazepine-8-carboxamide?

The InChIKey is AKURBWRGNKGYHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F4N4O2/c1-21-3-4-24-9-11-28(31(42)39-20-33(35,36)37)22(2)29(24)19-41(21)18-23-13-15-40(16-14-23)32(43)26-7-5-25(6-8-26)30-12-10-27(34)17-38-30/h4-12,17,19,21,23H,3,13-16,18,20H2,1-2H3,(H,39,42).

What are the key properties of 2-[[1-[4-(5-fluoro-2-pyridinyl)benzoyl]piperidin-4-yl]methyl]-3,9-dimethyl-N-(2,2,2-trifluoroethyl)-3,4-dihydro-2-benzazepine-8-carboxamide?

2-[[1-[4-(5-fluoro-2-pyridinyl)benzoyl]piperidin-4-yl]methyl]-3,9-dimethyl-N-(2,2,2-trifluoroethyl)-3,4-dihydro-2-benzazepine-8-carboxamide has a molecular weight of 594.65 g/mol, XLogP of 4.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[4-(5-fluoro-2-pyridinyl)benzoyl]piperidin-4-yl]methyl]-3,9-dimethyl-N-(2,2,2-trifluoroethyl)-3,4-dihydro-2-benzazepine-8-carboxamide is sourced from PubChem (CID 123208816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).