N-[[4-[[4-[3-chloro-5-cyano-4-cyclopropyloxy-N-(2,2,2-trifluoroethyl)anilino]phenoxy]methyl]pyrimidin-2-yl]methyl]methanesulfonamide

C25H23ClF3N5O4S — CID 170396865

About N-[[4-[[4-[3-chloro-5-cyano-4-cyclopropyloxy-N-(2,2,2-trifluoroethyl)anilino]phenoxy]methyl]pyrimidin-2-yl]methyl]methanesulfonamide

N-[[4-[[4-[3-chloro-5-cyano-4-cyclopropyloxy-N-(2,2,2-trifluoroethyl)anilino]phenoxy]methyl]pyrimidin-2-yl]methyl]methanesulfonamide (PubChem CID 170396865) has the molecular formula C25H23ClF3N5O4S and a molecular weight of 582.00 g/mol. Its IUPAC name is N-[[4-[[4-[3-chloro-5-cyano-4-cyclopropyloxy-N-(2,2,2-trifluoroethyl)anilino]phenoxy]methyl]pyrimidin-2-yl]methyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[[4-[[4-[3-chloro-5-cyano-4-cyclopropyloxy-N-(2,2,2-trifluoroethyl)anilino]phenoxy]methyl]pyrimidin-2-yl]methyl]methanesulfonamide
• PubChem CID: 170396865
• Molecular Formula: C25H23ClF3N5O4S
• Molecular Weight: 582.00 g/mol
• Exact Mass: 581.11
• IUPAC Name: N-[[4-[[4-[3-chloro-5-cyano-4-cyclopropyloxy-N-(2,2,2-trifluoroethyl)anilino]phenoxy]methyl]pyrimidin-2-yl]methyl]methanesulfonamide
• SMILES: CS(=O)(=O)NCc1nccc(COc2ccc(N(CC(F)(F)F)c3cc(Cl)c(OC4CC4)c(C#N)c3)cc2)n1
• InChI: InChI=1S/C25H23ClF3N5O4S/c1-39(35,36)32-13-23-31-9-8-17(33-23)14-37-20-4-2-18(3-5-20)34(15-25(27,28)29)19-10-16(12-30)24(22(26)11-19)38-21-6-7-21/h2-5,8-11,21,32H,6-7,13-15H2,1H3
• InChIKey: IZTLCBFLIIIBHZ-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 117.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.00
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[[4-[[4-[3-chloro-5-cyano-4-cyclopropyloxy-N-(2,2,2-trifluoroethyl)anilino]phenoxy]methyl]pyrimidin-2-yl]methyl]methanesulfonamide?

The IUPAC name of N-[[4-[[4-[3-chloro-5-cyano-4-cyclopropyloxy-N-(2,2,2-trifluoroethyl)anilino]phenoxy]methyl]pyrimidin-2-yl]methyl]methanesulfonamide (CID 170396865) is N-[[4-[[4-[3-chloro-5-cyano-4-cyclopropyloxy-N-(2,2,2-trifluoroethyl)anilino]phenoxy]methyl]pyrimidin-2-yl]methyl]methanesulfonamide.

What is the SMILES notation for N-[[4-[[4-[3-chloro-5-cyano-4-cyclopropyloxy-N-(2,2,2-trifluoroethyl)anilino]phenoxy]methyl]pyrimidin-2-yl]methyl]methanesulfonamide?

The canonical SMILES for N-[[4-[[4-[3-chloro-5-cyano-4-cyclopropyloxy-N-(2,2,2-trifluoroethyl)anilino]phenoxy]methyl]pyrimidin-2-yl]methyl]methanesulfonamide is CS(=O)(=O)NCc1nccc(COc2ccc(N(CC(F)(F)F)c3cc(Cl)c(OC4CC4)c(C#N)c3)cc2)n1.

What is the InChIKey of N-[[4-[[4-[3-chloro-5-cyano-4-cyclopropyloxy-N-(2,2,2-trifluoroethyl)anilino]phenoxy]methyl]pyrimidin-2-yl]methyl]methanesulfonamide?

The InChIKey is IZTLCBFLIIIBHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClF3N5O4S/c1-39(35,36)32-13-23-31-9-8-17(33-23)14-37-20-4-2-18(3-5-20)34(15-25(27,28)29)19-10-16(12-30)24(22(26)11-19)38-21-6-7-21/h2-5,8-11,21,32H,6-7,13-15H2,1H3.

What are the key properties of N-[[4-[[4-[3-chloro-5-cyano-4-cyclopropyloxy-N-(2,2,2-trifluoroethyl)anilino]phenoxy]methyl]pyrimidin-2-yl]methyl]methanesulfonamide?

N-[[4-[[4-[3-chloro-5-cyano-4-cyclopropyloxy-N-(2,2,2-trifluoroethyl)anilino]phenoxy]methyl]pyrimidin-2-yl]methyl]methanesulfonamide has a molecular weight of 582.00 g/mol, XLogP of 4.87, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[[4-[3-chloro-5-cyano-4-cyclopropyloxy-N-(2,2,2-trifluoroethyl)anilino]phenoxy]methyl]pyrimidin-2-yl]methyl]methanesulfonamide is sourced from PubChem (CID 170396865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).