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

C26H25ClF3N5O3 — CID 59484743

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

4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-N-(2-hydroxy-2-methylpropyl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide (PubChem CID 59484743) has the molecular formula C26H25ClF3N5O3 and a molecular weight of 547.97 g/mol. Its IUPAC name is 4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-N-(2-hydroxy-2-methylpropyl)-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-hydroxy-2-methylpropyl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide
• PubChem CID: 59484743
• Molecular Formula: C26H25ClF3N5O3
• Molecular Weight: 547.97 g/mol
• Exact Mass: 547.16
• IUPAC Name: 4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-N-(2-hydroxy-2-methylpropyl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide
• SMILES: CC(C)(O)CNC(=O)C1=Cc2c(ncnc2Nc2ccc(Oc3cccc(C(F)(F)F)c3)c(Cl)c2)NCC1
• InChI: InChI=1S/C26H25ClF3N5O3/c1-25(2,37)13-32-24(36)15-8-9-31-22-19(10-15)23(34-14-33-22)35-17-6-7-21(20(27)12-17)38-18-5-3-4-16(11-18)26(28,29)30/h3-7,10-12,14,37H,8-9,13H2,1-2H3,(H,32,36)(H2,31,33,34,35)
• InChIKey: YKDQNNHZFNPZBQ-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 108.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.97
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-N-(2-hydroxy-2-methylpropyl)-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-hydroxy-2-methylpropyl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide (CID 59484743) is 4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-N-(2-hydroxy-2-methylpropyl)-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-hydroxy-2-methylpropyl)-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-hydroxy-2-methylpropyl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide is CC(C)(O)CNC(=O)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-hydroxy-2-methylpropyl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide?

The InChIKey is YKDQNNHZFNPZBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClF3N5O3/c1-25(2,37)13-32-24(36)15-8-9-31-22-19(10-15)23(34-14-33-22)35-17-6-7-21(20(27)12-17)38-18-5-3-4-16(11-18)26(28,29)30/h3-7,10-12,14,37H,8-9,13H2,1-2H3,(H,32,36)(H2,31,33,34,35).

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

4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-N-(2-hydroxy-2-methylpropyl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide has a molecular weight of 547.97 g/mol, XLogP of 5.77, 7 rotatable bonds, 4 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-hydroxy-2-methylpropyl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide is sourced from PubChem (CID 59484743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).