N-[2-(4-fluorophenyl)ethyl]-8-[4-(trifluoromethoxy)phenyl]sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide

C23H23F4N3O5S — CID 91178092

IUPACN-[2-(4-fluorophenyl)ethyl]-8-[4-(trifluoromethoxy)phenyl]sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
SMILESO=C(NCCc1ccc(F)cc1)C1=CC2(CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)CC2)ON1
InChIInChI=1S/C23H23F4N3O5S/c24-17-3-1-16(2-4-17)9-12-28-21(31)20-15-22(35-29-20)10-13-30(14-11-22)36(32,33)19-7-5-18(6-8-19)34-23(25,26)27/h1-8,15,29H,9-14H2,(H,28,31)
InChIKeySJYIZCUAEMXQKL-UHFFFAOYSA-N
MW529.51 g/mol
LogP3.03
Rot. Bonds7

About N-[2-(4-fluorophenyl)ethyl]-8-[4-(trifluoromethoxy)phenyl]sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide

N-[2-(4-fluorophenyl)ethyl]-8-[4-(trifluoromethoxy)phenyl]sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide (PubChem CID 91178092) has the molecular formula C23H23F4N3O5S and a molecular weight of 529.51 g/mol. Its IUPAC name is N-[2-(4-fluorophenyl)ethyl]-8-[4-(trifluoromethoxy)phenyl]sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide.

Molecular Properties

Compound NameN-[2-(4-fluorophenyl)ethyl]-8-[4-(trifluoromethoxy)phenyl]sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
PubChem CID91178092
Molecular FormulaC23H23F4N3O5S
Molecular Weight529.51 g/mol
Exact Mass529.13
IUPAC NameN-[2-(4-fluorophenyl)ethyl]-8-[4-(trifluoromethoxy)phenyl]sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
SMILESO=C(NCCc1ccc(F)cc1)C1=CC2(CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)CC2)ON1
InChIInChI=1S/C23H23F4N3O5S/c24-17-3-1-16(2-4-17)9-12-28-21(31)20-15-22(35-29-20)10-13-30(14-11-22)36(32,33)19-7-5-18(6-8-19)34-23(25,26)27/h1-8,15,29H,9-14H2,(H,28,31)
InChIKeySJYIZCUAEMXQKL-UHFFFAOYSA-N
XLogP3.03
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.51
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-fluorophenyl)ethyl]-8-[4-(trifluoromethoxy)phenyl]sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide?
The IUPAC name of N-[2-(4-fluorophenyl)ethyl]-8-[4-(trifluoromethoxy)phenyl]sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide (CID 91178092) is N-[2-(4-fluorophenyl)ethyl]-8-[4-(trifluoromethoxy)phenyl]sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide.
What is the SMILES notation for N-[2-(4-fluorophenyl)ethyl]-8-[4-(trifluoromethoxy)phenyl]sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide?
The canonical SMILES for N-[2-(4-fluorophenyl)ethyl]-8-[4-(trifluoromethoxy)phenyl]sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide is O=C(NCCc1ccc(F)cc1)C1=CC2(CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)CC2)ON1.
What is the InChIKey of N-[2-(4-fluorophenyl)ethyl]-8-[4-(trifluoromethoxy)phenyl]sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide?
The InChIKey is SJYIZCUAEMXQKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F4N3O5S/c24-17-3-1-16(2-4-17)9-12-28-21(31)20-15-22(35-29-20)10-13-30(14-11-22)36(32,33)19-7-5-18(6-8-19)34-23(25,26)27/h1-8,15,29H,9-14H2,(H,28,31).
What are the key properties of N-[2-(4-fluorophenyl)ethyl]-8-[4-(trifluoromethoxy)phenyl]sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide?
N-[2-(4-fluorophenyl)ethyl]-8-[4-(trifluoromethoxy)phenyl]sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide has a molecular weight of 529.51 g/mol, XLogP of 3.03, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-fluorophenyl)ethyl]-8-[4-(trifluoromethoxy)phenyl]sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide is sourced from PubChem (CID 91178092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).