4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-N-(2-thiophen-2-ylethyl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide

C28H23ClF3N5O2S — CID 59484665

About 4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-N-(2-thiophen-2-ylethyl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide

4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-N-(2-thiophen-2-ylethyl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide (PubChem CID 59484665) has the molecular formula C28H23ClF3N5O2S and a molecular weight of 586.04 g/mol. Its IUPAC name is 4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-N-(2-thiophen-2-ylethyl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide.

Molecular Properties

• Compound Name: 4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-N-(2-thiophen-2-ylethyl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide
• PubChem CID: 59484665
• Molecular Formula: C28H23ClF3N5O2S
• Molecular Weight: 586.04 g/mol
• Exact Mass: 585.12
• IUPAC Name: 4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-N-(2-thiophen-2-ylethyl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide
• SMILES: O=C(NCCc1cccs1)C1=Cc2c(ncnc2Nc2ccc(Oc3cccc(C(F)(F)F)c3)c(Cl)c2)NCC1
• InChI: InChI=1S/C28H23ClF3N5O2S/c29-23-15-19(6-7-24(23)39-20-4-1-3-18(14-20)28(30,31)32)37-26-22-13-17(8-10-33-25(22)35-16-36-26)27(38)34-11-9-21-5-2-12-40-21/h1-7,12-16H,8-11H2,(H,34,38)(H2,33,35,36,37)
• InChIKey: KKFMCLXJQBURFR-UHFFFAOYSA-N
• XLogP: 7.30
• TPSA: 88.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.04
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-N-(2-thiophen-2-ylethyl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide?

The IUPAC name of 4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-N-(2-thiophen-2-ylethyl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide (CID 59484665) is 4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-N-(2-thiophen-2-ylethyl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide.

What is the SMILES notation for 4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-N-(2-thiophen-2-ylethyl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide?

The canonical SMILES for 4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-N-(2-thiophen-2-ylethyl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide is O=C(NCCc1cccs1)C1=Cc2c(ncnc2Nc2ccc(Oc3cccc(C(F)(F)F)c3)c(Cl)c2)NCC1.

What is the InChIKey of 4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-N-(2-thiophen-2-ylethyl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide?

The InChIKey is KKFMCLXJQBURFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClF3N5O2S/c29-23-15-19(6-7-24(23)39-20-4-1-3-18(14-20)28(30,31)32)37-26-22-13-17(8-10-33-25(22)35-16-36-26)27(38)34-11-9-21-5-2-12-40-21/h1-7,12-16H,8-11H2,(H,34,38)(H2,33,35,36,37).

What are the key properties of 4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-N-(2-thiophen-2-ylethyl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide?

4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-N-(2-thiophen-2-ylethyl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide has a molecular weight of 586.04 g/mol, XLogP of 7.30, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-N-(2-thiophen-2-ylethyl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide is sourced from PubChem (CID 59484665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).