4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-N-(2-methyl-1-methylsulfonylpropan-2-yl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide

C27H27ClF3N5O4S — CID 59484702

About 4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-N-(2-methyl-1-methylsulfonylpropan-2-yl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide

4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-N-(2-methyl-1-methylsulfonylpropan-2-yl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide (PubChem CID 59484702) has the molecular formula C27H27ClF3N5O4S and a molecular weight of 610.06 g/mol. Its IUPAC name is 4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-N-(2-methyl-1-methylsulfonylpropan-2-yl)-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-methyl-1-methylsulfonylpropan-2-yl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide
• PubChem CID: 59484702
• Molecular Formula: C27H27ClF3N5O4S
• Molecular Weight: 610.06 g/mol
• Exact Mass: 609.14
• IUPAC Name: 4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-N-(2-methyl-1-methylsulfonylpropan-2-yl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide
• SMILES: CC(C)(CS(C)(=O)=O)NC(=O)C1=Cc2c(ncnc2Nc2ccc(Oc3cccc(C(F)(F)F)c3)c(Cl)c2)NCC1
• InChI: InChI=1S/C27H27ClF3N5O4S/c1-26(2,14-41(3,38)39)36-25(37)16-9-10-32-23-20(11-16)24(34-15-33-23)35-18-7-8-22(21(28)13-18)40-19-6-4-5-17(12-19)27(29,30)31/h4-8,11-13,15H,9-10,14H2,1-3H3,(H,36,37)(H2,32,33,34,35)
• InChIKey: XAXQTYFXKDNSMI-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 122.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.06
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-N-(2-methyl-1-methylsulfonylpropan-2-yl)-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-methyl-1-methylsulfonylpropan-2-yl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide (CID 59484702) is 4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-N-(2-methyl-1-methylsulfonylpropan-2-yl)-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-methyl-1-methylsulfonylpropan-2-yl)-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-methyl-1-methylsulfonylpropan-2-yl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide is CC(C)(CS(C)(=O)=O)NC(=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-methyl-1-methylsulfonylpropan-2-yl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide?

The InChIKey is XAXQTYFXKDNSMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClF3N5O4S/c1-26(2,14-41(3,38)39)36-25(37)16-9-10-32-23-20(11-16)24(34-15-33-23)35-18-7-8-22(21(28)13-18)40-19-6-4-5-17(12-19)27(29,30)31/h4-8,11-13,15H,9-10,14H2,1-3H3,(H,36,37)(H2,32,33,34,35).

What are the key properties of 4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-N-(2-methyl-1-methylsulfonylpropan-2-yl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide?

4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-N-(2-methyl-1-methylsulfonylpropan-2-yl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide has a molecular weight of 610.06 g/mol, XLogP of 5.82, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-N-(2-methyl-1-methylsulfonylpropan-2-yl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide is sourced from PubChem (CID 59484702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).