4-[[3-[[2,2,2-trifluoro-1-(2-methoxyphenyl)ethyl]carbamoyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-en-9-yl]sulfonyl]benzoic acid

C24H24F3N3O7S — CID 171676383

IUPAC4-[[3-[[2,2,2-trifluoro-1-(2-methoxyphenyl)ethyl]carbamoyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-en-9-yl]sulfonyl]benzoic acid
SMILESCOc1ccccc1C(NC(=O)C1=NOC2(CCCN(S(=O)(=O)c3ccc(C(=O)O)cc3)C2)C1)C(F)(F)F
InChIInChI=1S/C24H24F3N3O7S/c1-36-19-6-3-2-5-17(19)20(24(25,26)27)28-21(31)18-13-23(37-29-18)11-4-12-30(14-23)38(34,35)16-9-7-15(8-10-16)22(32)33/h2-3,5-10,20H,4,11-14H2,1H3,(H,28,31)(H,32,33)
InChIKeyXEPGSTITGLOXOJ-UHFFFAOYSA-N
MW555.53 g/mol
LogP3.11
Rot. Bonds7

About 4-[[3-[[2,2,2-trifluoro-1-(2-methoxyphenyl)ethyl]carbamoyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-en-9-yl]sulfonyl]benzoic acid

4-[[3-[[2,2,2-trifluoro-1-(2-methoxyphenyl)ethyl]carbamoyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-en-9-yl]sulfonyl]benzoic acid (PubChem CID 171676383) has the molecular formula C24H24F3N3O7S and a molecular weight of 555.53 g/mol. Its IUPAC name is 4-[[3-[[2,2,2-trifluoro-1-(2-methoxyphenyl)ethyl]carbamoyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-en-9-yl]sulfonyl]benzoic acid.

Molecular Properties

Compound Name4-[[3-[[2,2,2-trifluoro-1-(2-methoxyphenyl)ethyl]carbamoyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-en-9-yl]sulfonyl]benzoic acid
PubChem CID171676383
Molecular FormulaC24H24F3N3O7S
Molecular Weight555.53 g/mol
Exact Mass555.13
IUPAC Name4-[[3-[[2,2,2-trifluoro-1-(2-methoxyphenyl)ethyl]carbamoyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-en-9-yl]sulfonyl]benzoic acid
SMILESCOc1ccccc1C(NC(=O)C1=NOC2(CCCN(S(=O)(=O)c3ccc(C(=O)O)cc3)C2)C1)C(F)(F)F
InChIInChI=1S/C24H24F3N3O7S/c1-36-19-6-3-2-5-17(19)20(24(25,26)27)28-21(31)18-13-23(37-29-18)11-4-12-30(14-23)38(34,35)16-9-7-15(8-10-16)22(32)33/h2-3,5-10,20H,4,11-14H2,1H3,(H,28,31)(H,32,33)
InChIKeyXEPGSTITGLOXOJ-UHFFFAOYSA-N
XLogP3.11
TPSA134.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.53
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[[3-[[2,2,2-trifluoro-1-(2-methoxyphenyl)ethyl]carbamoyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-en-9-yl]sulfonyl]benzoic acid with MolForge

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Related Compounds

N-(4-methoxyphenyl)-9-(4-methylphenyl)sulfonyl-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide
CID 131648680
9-(4-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;2,2,2-trifluoroacetic acid
CID 155838637
9-(3-methylphenyl)sulfonyl-N-(pyridin-4-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide
CID 134079578
N-(2-methylpent-1-en-3-yl)-8-[4-(trifluoromethoxy)phenyl]sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide
CID 67460575
N-[(1R)-1-(2-methoxyphenyl)ethyl]-4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide
CID 98449460
N-[(2R)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 41187538
9-(2-fluorophenyl)sulfonyl-N-(pyridin-4-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide
CID 134079584
(5S)-9-butylsulfonyl-N-pyridin-3-yl-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide
CID 97490813
N-[(1S)-1-(2-methoxyphenyl)ethyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 7719095
N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 9262400
N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 9477031
4-(3,3-difluoropyrrolidin-1-yl)sulfonylbenzoic acid
CID 138453425

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[[2,2,2-trifluoro-1-(2-methoxyphenyl)ethyl]carbamoyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-en-9-yl]sulfonyl]benzoic acid?
The IUPAC name of 4-[[3-[[2,2,2-trifluoro-1-(2-methoxyphenyl)ethyl]carbamoyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-en-9-yl]sulfonyl]benzoic acid (CID 171676383) is 4-[[3-[[2,2,2-trifluoro-1-(2-methoxyphenyl)ethyl]carbamoyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-en-9-yl]sulfonyl]benzoic acid.
What is the SMILES notation for 4-[[3-[[2,2,2-trifluoro-1-(2-methoxyphenyl)ethyl]carbamoyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-en-9-yl]sulfonyl]benzoic acid?
The canonical SMILES for 4-[[3-[[2,2,2-trifluoro-1-(2-methoxyphenyl)ethyl]carbamoyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-en-9-yl]sulfonyl]benzoic acid is COc1ccccc1C(NC(=O)C1=NOC2(CCCN(S(=O)(=O)c3ccc(C(=O)O)cc3)C2)C1)C(F)(F)F.
What is the InChIKey of 4-[[3-[[2,2,2-trifluoro-1-(2-methoxyphenyl)ethyl]carbamoyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-en-9-yl]sulfonyl]benzoic acid?
The InChIKey is XEPGSTITGLOXOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N3O7S/c1-36-19-6-3-2-5-17(19)20(24(25,26)27)28-21(31)18-13-23(37-29-18)11-4-12-30(14-23)38(34,35)16-9-7-15(8-10-16)22(32)33/h2-3,5-10,20H,4,11-14H2,1H3,(H,28,31)(H,32,33).
What are the key properties of 4-[[3-[[2,2,2-trifluoro-1-(2-methoxyphenyl)ethyl]carbamoyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-en-9-yl]sulfonyl]benzoic acid?
4-[[3-[[2,2,2-trifluoro-1-(2-methoxyphenyl)ethyl]carbamoyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-en-9-yl]sulfonyl]benzoic acid has a molecular weight of 555.53 g/mol, XLogP of 3.11, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[[2,2,2-trifluoro-1-(2-methoxyphenyl)ethyl]carbamoyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-en-9-yl]sulfonyl]benzoic acid is sourced from PubChem (CID 171676383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).