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

C30H30F3N3O5S — CID 91242368

IUPACN-(1,3-diphenylpropan-2-yl)-8-[4-(trifluoromethoxy)phenyl]sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
SMILESO=C(NC(Cc1ccccc1)Cc1ccccc1)C1=CC2(CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)CC2)ON1
InChIInChI=1S/C30H30F3N3O5S/c31-30(32,33)40-25-11-13-26(14-12-25)42(38,39)36-17-15-29(16-18-36)21-27(35-41-29)28(37)34-24(19-22-7-3-1-4-8-22)20-23-9-5-2-6-10-23/h1-14,21,24,35H,15-20H2,(H,34,37)
InChIKeyVTJBSBRIEXZQIU-UHFFFAOYSA-N
MW601.65 g/mol
LogP4.50
Rot. Bonds9

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

N-(1,3-diphenylpropan-2-yl)-8-[4-(trifluoromethoxy)phenyl]sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide (PubChem CID 91242368) has the molecular formula C30H30F3N3O5S and a molecular weight of 601.65 g/mol. Its IUPAC name is N-(1,3-diphenylpropan-2-yl)-8-[4-(trifluoromethoxy)phenyl]sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide.

Molecular Properties

Compound NameN-(1,3-diphenylpropan-2-yl)-8-[4-(trifluoromethoxy)phenyl]sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
PubChem CID91242368
Molecular FormulaC30H30F3N3O5S
Molecular Weight601.65 g/mol
Exact Mass601.19
IUPAC NameN-(1,3-diphenylpropan-2-yl)-8-[4-(trifluoromethoxy)phenyl]sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
SMILESO=C(NC(Cc1ccccc1)Cc1ccccc1)C1=CC2(CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)CC2)ON1
InChIInChI=1S/C30H30F3N3O5S/c31-30(32,33)40-25-11-13-26(14-12-25)42(38,39)36-17-15-29(16-18-36)21-27(35-41-29)28(37)34-24(19-22-7-3-1-4-8-22)20-23-9-5-2-6-10-23/h1-14,21,24,35H,15-20H2,(H,34,37)
InChIKeyVTJBSBRIEXZQIU-UHFFFAOYSA-N
XLogP4.50
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.65
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-diphenylpropan-2-yl)-8-[4-(trifluoromethoxy)phenyl]sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide?
The IUPAC name of N-(1,3-diphenylpropan-2-yl)-8-[4-(trifluoromethoxy)phenyl]sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide (CID 91242368) is N-(1,3-diphenylpropan-2-yl)-8-[4-(trifluoromethoxy)phenyl]sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide.
What is the SMILES notation for N-(1,3-diphenylpropan-2-yl)-8-[4-(trifluoromethoxy)phenyl]sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide?
The canonical SMILES for N-(1,3-diphenylpropan-2-yl)-8-[4-(trifluoromethoxy)phenyl]sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide is O=C(NC(Cc1ccccc1)Cc1ccccc1)C1=CC2(CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)CC2)ON1.
What is the InChIKey of N-(1,3-diphenylpropan-2-yl)-8-[4-(trifluoromethoxy)phenyl]sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide?
The InChIKey is VTJBSBRIEXZQIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F3N3O5S/c31-30(32,33)40-25-11-13-26(14-12-25)42(38,39)36-17-15-29(16-18-36)21-27(35-41-29)28(37)34-24(19-22-7-3-1-4-8-22)20-23-9-5-2-6-10-23/h1-14,21,24,35H,15-20H2,(H,34,37).
What are the key properties of N-(1,3-diphenylpropan-2-yl)-8-[4-(trifluoromethoxy)phenyl]sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide?
N-(1,3-diphenylpropan-2-yl)-8-[4-(trifluoromethoxy)phenyl]sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide has a molecular weight of 601.65 g/mol, XLogP of 4.50, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-diphenylpropan-2-yl)-8-[4-(trifluoromethoxy)phenyl]sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide is sourced from PubChem (CID 91242368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).