N-[5-chloro-2-(trifluoromethoxy)phenyl]-3,3-dimethyl-N'-[(E)-3-(methylamino)-1-[(6-methyl-2-pyridinyl)amino]-1-oxobut-2-en-2-yl]pentanediamide

C25H29ClF3N5O4 — CID 162565095

About N-[5-chloro-2-(trifluoromethoxy)phenyl]-3,3-dimethyl-N'-[(E)-3-(methylamino)-1-[(6-methyl-2-pyridinyl)amino]-1-oxobut-2-en-2-yl]pentanediamide

N-[5-chloro-2-(trifluoromethoxy)phenyl]-3,3-dimethyl-N'-[(E)-3-(methylamino)-1-[(6-methyl-2-pyridinyl)amino]-1-oxobut-2-en-2-yl]pentanediamide (PubChem CID 162565095) has the molecular formula C25H29ClF3N5O4 and a molecular weight of 555.99 g/mol. Its IUPAC name is N-[5-chloro-2-(trifluoromethoxy)phenyl]-3,3-dimethyl-N'-[(E)-3-(methylamino)-1-[(6-methyl-2-pyridinyl)amino]-1-oxobut-2-en-2-yl]pentanediamide.

Molecular Properties

• Compound Name: N-[5-chloro-2-(trifluoromethoxy)phenyl]-3,3-dimethyl-N'-[(E)-3-(methylamino)-1-[(6-methyl-2-pyridinyl)amino]-1-oxobut-2-en-2-yl]pentanediamide
• PubChem CID: 162565095
• Molecular Formula: C25H29ClF3N5O4
• Molecular Weight: 555.99 g/mol
• Exact Mass: 555.19
• IUPAC Name: N-[5-chloro-2-(trifluoromethoxy)phenyl]-3,3-dimethyl-N'-[(E)-3-(methylamino)-1-[(6-methyl-2-pyridinyl)amino]-1-oxobut-2-en-2-yl]pentanediamide
• SMILES: CN/C(C)=C(/NC(=O)CC(C)(C)CC(=O)Nc1cc(Cl)ccc1OC(F)(F)F)C(=O)Nc1cccc(C)n1
• InChI: InChI=1S/C25H29ClF3N5O4/c1-14-7-6-8-19(31-14)33-23(37)22(15(2)30-5)34-21(36)13-24(3,4)12-20(35)32-17-11-16(26)9-10-18(17)38-25(27,28)29/h6-11,30H,12-13H2,1-5H3,(H,32,35)(H,34,36)(H,31,33,37)/b22-15+
• InChIKey: DAPKPMZVFBTCTQ-PXLXIMEGSA-N
• XLogP: 4.89
• TPSA: 121.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.99
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-(trifluoromethoxy)phenyl]-3,3-dimethyl-N'-[(E)-3-(methylamino)-1-[(6-methyl-2-pyridinyl)amino]-1-oxobut-2-en-2-yl]pentanediamide?

The IUPAC name of N-[5-chloro-2-(trifluoromethoxy)phenyl]-3,3-dimethyl-N'-[(E)-3-(methylamino)-1-[(6-methyl-2-pyridinyl)amino]-1-oxobut-2-en-2-yl]pentanediamide (CID 162565095) is N-[5-chloro-2-(trifluoromethoxy)phenyl]-3,3-dimethyl-N'-[(E)-3-(methylamino)-1-[(6-methyl-2-pyridinyl)amino]-1-oxobut-2-en-2-yl]pentanediamide.

What is the SMILES notation for N-[5-chloro-2-(trifluoromethoxy)phenyl]-3,3-dimethyl-N'-[(E)-3-(methylamino)-1-[(6-methyl-2-pyridinyl)amino]-1-oxobut-2-en-2-yl]pentanediamide?

The canonical SMILES for N-[5-chloro-2-(trifluoromethoxy)phenyl]-3,3-dimethyl-N'-[(E)-3-(methylamino)-1-[(6-methyl-2-pyridinyl)amino]-1-oxobut-2-en-2-yl]pentanediamide is CN/C(C)=C(/NC(=O)CC(C)(C)CC(=O)Nc1cc(Cl)ccc1OC(F)(F)F)C(=O)Nc1cccc(C)n1.

What is the InChIKey of N-[5-chloro-2-(trifluoromethoxy)phenyl]-3,3-dimethyl-N'-[(E)-3-(methylamino)-1-[(6-methyl-2-pyridinyl)amino]-1-oxobut-2-en-2-yl]pentanediamide?

The InChIKey is DAPKPMZVFBTCTQ-PXLXIMEGSA-N. The full InChI is InChI=1S/C25H29ClF3N5O4/c1-14-7-6-8-19(31-14)33-23(37)22(15(2)30-5)34-21(36)13-24(3,4)12-20(35)32-17-11-16(26)9-10-18(17)38-25(27,28)29/h6-11,30H,12-13H2,1-5H3,(H,32,35)(H,34,36)(H,31,33,37)/b22-15+.

What are the key properties of N-[5-chloro-2-(trifluoromethoxy)phenyl]-3,3-dimethyl-N'-[(E)-3-(methylamino)-1-[(6-methyl-2-pyridinyl)amino]-1-oxobut-2-en-2-yl]pentanediamide?

N-[5-chloro-2-(trifluoromethoxy)phenyl]-3,3-dimethyl-N'-[(E)-3-(methylamino)-1-[(6-methyl-2-pyridinyl)amino]-1-oxobut-2-en-2-yl]pentanediamide has a molecular weight of 555.99 g/mol, XLogP of 4.89, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-chloro-2-(trifluoromethoxy)phenyl]-3,3-dimethyl-N'-[(E)-3-(methylamino)-1-[(6-methyl-2-pyridinyl)amino]-1-oxobut-2-en-2-yl]pentanediamide is sourced from PubChem (CID 162565095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).