4-[4-[[2-chloro-3-(2-piperazin-1-ylethoxy)-4-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide

C27H28ClF3N6O4 — CID 69491472

About 4-[4-[[2-chloro-3-(2-piperazin-1-ylethoxy)-4-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide

4-[4-[[2-chloro-3-(2-piperazin-1-ylethoxy)-4-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide (PubChem CID 69491472) has the molecular formula C27H28ClF3N6O4 and a molecular weight of 593.01 g/mol. Its IUPAC name is 4-[4-[[2-chloro-3-(2-piperazin-1-ylethoxy)-4-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: 4-[4-[[2-chloro-3-(2-piperazin-1-ylethoxy)-4-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
• PubChem CID: 69491472
• Molecular Formula: C27H28ClF3N6O4
• Molecular Weight: 593.01 g/mol
• Exact Mass: 592.18
• IUPAC Name: 4-[4-[[2-chloro-3-(2-piperazin-1-ylethoxy)-4-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
• SMILES: CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(C(F)(F)F)c(OCCN4CCNCC4)c3Cl)cc2)ccn1
• InChI: InChI=1S/C27H28ClF3N6O4/c1-32-25(38)22-16-19(8-9-34-22)41-18-4-2-17(3-5-18)35-26(39)36-21-7-6-20(27(29,30)31)24(23(21)28)40-15-14-37-12-10-33-11-13-37/h2-9,16,33H,10-15H2,1H3,(H,32,38)(H2,35,36,39)
• InChIKey: ACHSVTNIXRDJGT-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 116.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.01
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-chloro-3-(2-piperazin-1-ylethoxy)-4-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide?

The IUPAC name of 4-[4-[[2-chloro-3-(2-piperazin-1-ylethoxy)-4-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide (CID 69491472) is 4-[4-[[2-chloro-3-(2-piperazin-1-ylethoxy)-4-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide.

What is the SMILES notation for 4-[4-[[2-chloro-3-(2-piperazin-1-ylethoxy)-4-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide?

The canonical SMILES for 4-[4-[[2-chloro-3-(2-piperazin-1-ylethoxy)-4-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide is CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(C(F)(F)F)c(OCCN4CCNCC4)c3Cl)cc2)ccn1.

What is the InChIKey of 4-[4-[[2-chloro-3-(2-piperazin-1-ylethoxy)-4-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide?

The InChIKey is ACHSVTNIXRDJGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClF3N6O4/c1-32-25(38)22-16-19(8-9-34-22)41-18-4-2-17(3-5-18)35-26(39)36-21-7-6-20(27(29,30)31)24(23(21)28)40-15-14-37-12-10-33-11-13-37/h2-9,16,33H,10-15H2,1H3,(H,32,38)(H2,35,36,39).

What are the key properties of 4-[4-[[2-chloro-3-(2-piperazin-1-ylethoxy)-4-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide?

4-[4-[[2-chloro-3-(2-piperazin-1-ylethoxy)-4-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide has a molecular weight of 593.01 g/mol, XLogP of 4.83, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[2-chloro-3-(2-piperazin-1-ylethoxy)-4-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 69491472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).