2-[3,5-bis(trifluoromethyl)phenyl]-4-(1H-indol-3-ylmethyl)-3-(4-methylphenyl)sulfonyl-1,3,2-oxazaborolidin-5-one

C26H19BF6N2O4S — CID 85307010

IUPAC2-[3,5-bis(trifluoromethyl)phenyl]-4-(1H-indol-3-ylmethyl)-3-(4-methylphenyl)sulfonyl-1,3,2-oxazaborolidin-5-one
SMILESCc1ccc(S(=O)(=O)N2B(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)OC(=O)C2Cc2c[nH]c3ccccc23)cc1
InChIInChI=1S/C26H19BF6N2O4S/c1-15-6-8-20(9-7-15)40(37,38)35-23(10-16-14-34-22-5-3-2-4-21(16)22)24(36)39-27(35)19-12-17(25(28,29)30)11-18(13-19)26(31,32)33/h2-9,11-14,23,34H,10H2,1H3
InChIKeyMZICLIBFCIBCNZ-UHFFFAOYSA-N
MW580.32 g/mol
LogP5.07
Rot. Bonds5

About 2-[3,5-bis(trifluoromethyl)phenyl]-4-(1H-indol-3-ylmethyl)-3-(4-methylphenyl)sulfonyl-1,3,2-oxazaborolidin-5-one

2-[3,5-bis(trifluoromethyl)phenyl]-4-(1H-indol-3-ylmethyl)-3-(4-methylphenyl)sulfonyl-1,3,2-oxazaborolidin-5-one (PubChem CID 85307010) has the molecular formula C26H19BF6N2O4S and a molecular weight of 580.32 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenyl]-4-(1H-indol-3-ylmethyl)-3-(4-methylphenyl)sulfonyl-1,3,2-oxazaborolidin-5-one.

Molecular Properties

Compound Name2-[3,5-bis(trifluoromethyl)phenyl]-4-(1H-indol-3-ylmethyl)-3-(4-methylphenyl)sulfonyl-1,3,2-oxazaborolidin-5-one
PubChem CID85307010
Molecular FormulaC26H19BF6N2O4S
Molecular Weight580.32 g/mol
Exact Mass580.11
IUPAC Name2-[3,5-bis(trifluoromethyl)phenyl]-4-(1H-indol-3-ylmethyl)-3-(4-methylphenyl)sulfonyl-1,3,2-oxazaborolidin-5-one
SMILESCc1ccc(S(=O)(=O)N2B(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)OC(=O)C2Cc2c[nH]c3ccccc23)cc1
InChIInChI=1S/C26H19BF6N2O4S/c1-15-6-8-20(9-7-15)40(37,38)35-23(10-16-14-34-22-5-3-2-4-21(16)22)24(36)39-27(35)19-12-17(25(28,29)30)11-18(13-19)26(31,32)33/h2-9,11-14,23,34H,10H2,1H3
InChIKeyMZICLIBFCIBCNZ-UHFFFAOYSA-N
XLogP5.07
TPSA79.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.32
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(1H-indol-3-ylmethyl)-1-methylimidazolidine-2,4-dione
CID 10073370
3-[2-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-1,3-dihydropyrazol-3-yl]-1H-indole
CID 54127089
(5S)-3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(1H-indol-3-ylmethyl)imidazolidine-2,4-dione
CID 11744729
(4S)-2-butyl-4-[(1R)-1-(1H-indol-3-yl)ethyl]-3-(4-methylphenyl)sulfonyl-1,3,2-oxazaborolidin-5-one
CID 11080642
3-[3,5-bis(trifluoromethyl)phenyl]-2-(4-methylphenyl)sulfonyl-3H-benzo[g]isoindol-1-one
CID 177452758
(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazine-1-carbaldehyde
CID 90744706
[3,5-bis(trifluoromethyl)phenyl]-[6-(hydroxymethyl)-3-(1H-indol-3-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methanone
CID 85070946
1-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]propan-2-one
CID 86594235
N-[4-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazine-1-carbonyl]phenyl]methanesulfonamide
CID 54452917
3-[[1-(2-methylphenyl)sulfonylpiperidin-4-yl]methyl]-1H-indole
CID 113086588
3-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]propanal
CID 87940298
4-[4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]butan-2-one
CID 21041077

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-4-(1H-indol-3-ylmethyl)-3-(4-methylphenyl)sulfonyl-1,3,2-oxazaborolidin-5-one?
The IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-4-(1H-indol-3-ylmethyl)-3-(4-methylphenyl)sulfonyl-1,3,2-oxazaborolidin-5-one (CID 85307010) is 2-[3,5-bis(trifluoromethyl)phenyl]-4-(1H-indol-3-ylmethyl)-3-(4-methylphenyl)sulfonyl-1,3,2-oxazaborolidin-5-one.
What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)phenyl]-4-(1H-indol-3-ylmethyl)-3-(4-methylphenyl)sulfonyl-1,3,2-oxazaborolidin-5-one?
The canonical SMILES for 2-[3,5-bis(trifluoromethyl)phenyl]-4-(1H-indol-3-ylmethyl)-3-(4-methylphenyl)sulfonyl-1,3,2-oxazaborolidin-5-one is Cc1ccc(S(=O)(=O)N2B(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)OC(=O)C2Cc2c[nH]c3ccccc23)cc1.
What is the InChIKey of 2-[3,5-bis(trifluoromethyl)phenyl]-4-(1H-indol-3-ylmethyl)-3-(4-methylphenyl)sulfonyl-1,3,2-oxazaborolidin-5-one?
The InChIKey is MZICLIBFCIBCNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19BF6N2O4S/c1-15-6-8-20(9-7-15)40(37,38)35-23(10-16-14-34-22-5-3-2-4-21(16)22)24(36)39-27(35)19-12-17(25(28,29)30)11-18(13-19)26(31,32)33/h2-9,11-14,23,34H,10H2,1H3.
What are the key properties of 2-[3,5-bis(trifluoromethyl)phenyl]-4-(1H-indol-3-ylmethyl)-3-(4-methylphenyl)sulfonyl-1,3,2-oxazaborolidin-5-one?
2-[3,5-bis(trifluoromethyl)phenyl]-4-(1H-indol-3-ylmethyl)-3-(4-methylphenyl)sulfonyl-1,3,2-oxazaborolidin-5-one has a molecular weight of 580.32 g/mol, XLogP of 5.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(trifluoromethyl)phenyl]-4-(1H-indol-3-ylmethyl)-3-(4-methylphenyl)sulfonyl-1,3,2-oxazaborolidin-5-one is sourced from PubChem (CID 85307010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).