2-[4-chloro-3-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyphenyl]-8-[(E)-2-[4-[4-(fluoromethyl)-4-hydroxypiperidine-1-carbonyl]-2,6-dimethylphenyl]ethenyl]sulfonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one

C34H39ClF4N4O6S — CID 66818071

About 2-[4-chloro-3-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyphenyl]-8-[(E)-2-[4-[4-(fluoromethyl)-4-hydroxypiperidine-1-carbonyl]-2,6-dimethylphenyl]ethenyl]sulfonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one

2-[4-chloro-3-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyphenyl]-8-[(E)-2-[4-[4-(fluoromethyl)-4-hydroxypiperidine-1-carbonyl]-2,6-dimethylphenyl]ethenyl]sulfonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one (PubChem CID 66818071) has the molecular formula C34H39ClF4N4O6S and a molecular weight of 743.22 g/mol. Its IUPAC name is 2-[4-chloro-3-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyphenyl]-8-[(E)-2-[4-[4-(fluoromethyl)-4-hydroxypiperidine-1-carbonyl]-2,6-dimethylphenyl]ethenyl]sulfonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one.

Molecular Properties

• Compound Name: 2-[4-chloro-3-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyphenyl]-8-[(E)-2-[4-[4-(fluoromethyl)-4-hydroxypiperidine-1-carbonyl]-2,6-dimethylphenyl]ethenyl]sulfonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• PubChem CID: 66818071
• Molecular Formula: C34H39ClF4N4O6S
• Molecular Weight: 743.22 g/mol
• Exact Mass: 742.22
• IUPAC Name: 2-[4-chloro-3-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyphenyl]-8-[(E)-2-[4-[4-(fluoromethyl)-4-hydroxypiperidine-1-carbonyl]-2,6-dimethylphenyl]ethenyl]sulfonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• SMILES: Cc1cc(C(=O)N2CCC(O)(CF)CC2)cc(C)c1/C=C/S(=O)(=O)N1CCC2(CC1)N=C(c1ccc(Cl)c(OC(C)(C)C(F)(F)F)c1)NC2=O
• InChI: InChI=1S/C34H39ClF4N4O6S/c1-21-17-24(29(44)42-12-8-32(46,20-36)9-13-42)18-22(2)25(21)7-16-50(47,48)43-14-10-33(11-15-43)30(45)40-28(41-33)23-5-6-26(35)27(19-23)49-31(3,4)34(37,38)39/h5-7,16-19,46H,8-15,20H2,1-4H3,(H,40,41,45)/b16-7+
• InChIKey: HEZVPXGVAVOZRD-FRKPEAEDSA-N
• XLogP: 5.32
• TPSA: 128.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.22
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyphenyl]-8-[(E)-2-[4-[4-(fluoromethyl)-4-hydroxypiperidine-1-carbonyl]-2,6-dimethylphenyl]ethenyl]sulfonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one?

The IUPAC name of 2-[4-chloro-3-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyphenyl]-8-[(E)-2-[4-[4-(fluoromethyl)-4-hydroxypiperidine-1-carbonyl]-2,6-dimethylphenyl]ethenyl]sulfonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one (CID 66818071) is 2-[4-chloro-3-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyphenyl]-8-[(E)-2-[4-[4-(fluoromethyl)-4-hydroxypiperidine-1-carbonyl]-2,6-dimethylphenyl]ethenyl]sulfonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one.

What is the SMILES notation for 2-[4-chloro-3-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyphenyl]-8-[(E)-2-[4-[4-(fluoromethyl)-4-hydroxypiperidine-1-carbonyl]-2,6-dimethylphenyl]ethenyl]sulfonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one?

The canonical SMILES for 2-[4-chloro-3-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyphenyl]-8-[(E)-2-[4-[4-(fluoromethyl)-4-hydroxypiperidine-1-carbonyl]-2,6-dimethylphenyl]ethenyl]sulfonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one is Cc1cc(C(=O)N2CCC(O)(CF)CC2)cc(C)c1/C=C/S(=O)(=O)N1CCC2(CC1)N=C(c1ccc(Cl)c(OC(C)(C)C(F)(F)F)c1)NC2=O.

What is the InChIKey of 2-[4-chloro-3-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyphenyl]-8-[(E)-2-[4-[4-(fluoromethyl)-4-hydroxypiperidine-1-carbonyl]-2,6-dimethylphenyl]ethenyl]sulfonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one?

The InChIKey is HEZVPXGVAVOZRD-FRKPEAEDSA-N. The full InChI is InChI=1S/C34H39ClF4N4O6S/c1-21-17-24(29(44)42-12-8-32(46,20-36)9-13-42)18-22(2)25(21)7-16-50(47,48)43-14-10-33(11-15-43)30(45)40-28(41-33)23-5-6-26(35)27(19-23)49-31(3,4)34(37,38)39/h5-7,16-19,46H,8-15,20H2,1-4H3,(H,40,41,45)/b16-7+.

What are the key properties of 2-[4-chloro-3-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyphenyl]-8-[(E)-2-[4-[4-(fluoromethyl)-4-hydroxypiperidine-1-carbonyl]-2,6-dimethylphenyl]ethenyl]sulfonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one?

2-[4-chloro-3-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyphenyl]-8-[(E)-2-[4-[4-(fluoromethyl)-4-hydroxypiperidine-1-carbonyl]-2,6-dimethylphenyl]ethenyl]sulfonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one has a molecular weight of 743.22 g/mol, XLogP of 5.32, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-chloro-3-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyphenyl]-8-[(E)-2-[4-[4-(fluoromethyl)-4-hydroxypiperidine-1-carbonyl]-2,6-dimethylphenyl]ethenyl]sulfonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one is sourced from PubChem (CID 66818071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).