N-(1-pyridin-3-ylethyl)-8-[3-(trifluoromethyl)phenyl]sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide

C22H23F3N4O4S — CID 91349384

IUPACN-(1-pyridin-3-ylethyl)-8-[3-(trifluoromethyl)phenyl]sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
SMILESCC(NC(=O)C1=CC2(CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)ON1)c1cccnc1
InChIInChI=1S/C22H23F3N4O4S/c1-15(16-4-3-9-26-14-16)27-20(30)19-13-21(33-28-19)7-10-29(11-8-21)34(31,32)18-6-2-5-17(12-18)22(23,24)25/h2-6,9,12-15,28H,7-8,10-11H2,1H3,(H,27,30)
InChIKeySILIALKCSZXWEY-UHFFFAOYSA-N
MW496.51 g/mol
LogP2.92
Rot. Bonds5

About N-(1-pyridin-3-ylethyl)-8-[3-(trifluoromethyl)phenyl]sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide

N-(1-pyridin-3-ylethyl)-8-[3-(trifluoromethyl)phenyl]sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide (PubChem CID 91349384) has the molecular formula C22H23F3N4O4S and a molecular weight of 496.51 g/mol. Its IUPAC name is N-(1-pyridin-3-ylethyl)-8-[3-(trifluoromethyl)phenyl]sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide.

Molecular Properties

Compound NameN-(1-pyridin-3-ylethyl)-8-[3-(trifluoromethyl)phenyl]sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
PubChem CID91349384
Molecular FormulaC22H23F3N4O4S
Molecular Weight496.51 g/mol
Exact Mass496.14
IUPAC NameN-(1-pyridin-3-ylethyl)-8-[3-(trifluoromethyl)phenyl]sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
SMILESCC(NC(=O)C1=CC2(CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)ON1)c1cccnc1
InChIInChI=1S/C22H23F3N4O4S/c1-15(16-4-3-9-26-14-16)27-20(30)19-13-21(33-28-19)7-10-29(11-8-21)34(31,32)18-6-2-5-17(12-18)22(23,24)25/h2-6,9,12-15,28H,7-8,10-11H2,1H3,(H,27,30)
InChIKeySILIALKCSZXWEY-UHFFFAOYSA-N
XLogP2.92
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.51
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1-pyridin-3-ylethyl)-8-[3-(trifluoromethyl)phenyl]sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide?
The IUPAC name of N-(1-pyridin-3-ylethyl)-8-[3-(trifluoromethyl)phenyl]sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide (CID 91349384) is N-(1-pyridin-3-ylethyl)-8-[3-(trifluoromethyl)phenyl]sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide.
What is the SMILES notation for N-(1-pyridin-3-ylethyl)-8-[3-(trifluoromethyl)phenyl]sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide?
The canonical SMILES for N-(1-pyridin-3-ylethyl)-8-[3-(trifluoromethyl)phenyl]sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide is CC(NC(=O)C1=CC2(CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)ON1)c1cccnc1.
What is the InChIKey of N-(1-pyridin-3-ylethyl)-8-[3-(trifluoromethyl)phenyl]sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide?
The InChIKey is SILIALKCSZXWEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N4O4S/c1-15(16-4-3-9-26-14-16)27-20(30)19-13-21(33-28-19)7-10-29(11-8-21)34(31,32)18-6-2-5-17(12-18)22(23,24)25/h2-6,9,12-15,28H,7-8,10-11H2,1H3,(H,27,30).
What are the key properties of N-(1-pyridin-3-ylethyl)-8-[3-(trifluoromethyl)phenyl]sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide?
N-(1-pyridin-3-ylethyl)-8-[3-(trifluoromethyl)phenyl]sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide has a molecular weight of 496.51 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-pyridin-3-ylethyl)-8-[3-(trifluoromethyl)phenyl]sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide is sourced from PubChem (CID 91349384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).