2-[(1S,2S)-2-hydroxycyclohexyl]-4-methyl-6-[[4-(1H-pyrazol-1-ium-1-yl)phenyl]methyl]-5-(trifluoromethyl)-3H-isoindol-1-one

C26H27F3N3O2+ — CID 144950848

IUPAC2-[(1S,2S)-2-hydroxycyclohexyl]-4-methyl-6-[[4-(1H-pyrazol-1-ium-1-yl)phenyl]methyl]-5-(trifluoromethyl)-3H-isoindol-1-one
SMILESCc1c2c(cc(Cc3ccc([NH+]4C=CC=N4)cc3)c1C(F)(F)F)C(=O)N([C@H]1CCCC[C@@H]1O)C2
InChIInChI=1S/C26H26F3N3O2/c1-16-21-15-31(22-5-2-3-6-23(22)33)25(34)20(21)14-18(24(16)26(27,28)29)13-17-7-9-19(10-8-17)32-12-4-11-30-32/h4,7-12,14,22-23,33H,2-3,5-6,13,15H2,1H3/p+1/t22-,23-/m0/s1
InChIKeyMJOVKDFHMRJSMO-GOTSBHOMSA-O
MW470.52 g/mol
LogP3.89
Rot. Bonds4

About 2-[(1S,2S)-2-hydroxycyclohexyl]-4-methyl-6-[[4-(1H-pyrazol-1-ium-1-yl)phenyl]methyl]-5-(trifluoromethyl)-3H-isoindol-1-one

2-[(1S,2S)-2-hydroxycyclohexyl]-4-methyl-6-[[4-(1H-pyrazol-1-ium-1-yl)phenyl]methyl]-5-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 144950848) has the molecular formula C26H27F3N3O2+ and a molecular weight of 470.52 g/mol. Its IUPAC name is 2-[(1S,2S)-2-hydroxycyclohexyl]-4-methyl-6-[[4-(1H-pyrazol-1-ium-1-yl)phenyl]methyl]-5-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[(1S,2S)-2-hydroxycyclohexyl]-4-methyl-6-[[4-(1H-pyrazol-1-ium-1-yl)phenyl]methyl]-5-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID144950848
Molecular FormulaC26H27F3N3O2+
Molecular Weight470.52 g/mol
Exact Mass470.20
IUPAC Name2-[(1S,2S)-2-hydroxycyclohexyl]-4-methyl-6-[[4-(1H-pyrazol-1-ium-1-yl)phenyl]methyl]-5-(trifluoromethyl)-3H-isoindol-1-one
SMILESCc1c2c(cc(Cc3ccc([NH+]4C=CC=N4)cc3)c1C(F)(F)F)C(=O)N([C@H]1CCCC[C@@H]1O)C2
InChIInChI=1S/C26H26F3N3O2/c1-16-21-15-31(22-5-2-3-6-23(22)33)25(34)20(21)14-18(24(16)26(27,28)29)13-17-7-9-19(10-8-17)32-12-4-11-30-32/h4,7-12,14,22-23,33H,2-3,5-6,13,15H2,1H3/p+1/t22-,23-/m0/s1
InChIKeyMJOVKDFHMRJSMO-GOTSBHOMSA-O
XLogP3.89
TPSA57.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.52
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[(1S,2S)-2-hydroxycyclohexyl]-4-methyl-6-[[4-(1H-pyrazol-1-ium-1-yl)phenyl]methyl]-5-(trifluoromethyl)-3H-isoindol-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2S)-2-hydroxycyclohexyl]-4-methyl-6-[[4-(1H-pyrazol-1-ium-1-yl)phenyl]methyl]-5-(trifluoromethyl)-3H-isoindol-1-one?
The IUPAC name of 2-[(1S,2S)-2-hydroxycyclohexyl]-4-methyl-6-[[4-(1H-pyrazol-1-ium-1-yl)phenyl]methyl]-5-(trifluoromethyl)-3H-isoindol-1-one (CID 144950848) is 2-[(1S,2S)-2-hydroxycyclohexyl]-4-methyl-6-[[4-(1H-pyrazol-1-ium-1-yl)phenyl]methyl]-5-(trifluoromethyl)-3H-isoindol-1-one.
What is the SMILES notation for 2-[(1S,2S)-2-hydroxycyclohexyl]-4-methyl-6-[[4-(1H-pyrazol-1-ium-1-yl)phenyl]methyl]-5-(trifluoromethyl)-3H-isoindol-1-one?
The canonical SMILES for 2-[(1S,2S)-2-hydroxycyclohexyl]-4-methyl-6-[[4-(1H-pyrazol-1-ium-1-yl)phenyl]methyl]-5-(trifluoromethyl)-3H-isoindol-1-one is Cc1c2c(cc(Cc3ccc([NH+]4C=CC=N4)cc3)c1C(F)(F)F)C(=O)N([C@H]1CCCC[C@@H]1O)C2.
What is the InChIKey of 2-[(1S,2S)-2-hydroxycyclohexyl]-4-methyl-6-[[4-(1H-pyrazol-1-ium-1-yl)phenyl]methyl]-5-(trifluoromethyl)-3H-isoindol-1-one?
The InChIKey is MJOVKDFHMRJSMO-GOTSBHOMSA-O. The full InChI is InChI=1S/C26H26F3N3O2/c1-16-21-15-31(22-5-2-3-6-23(22)33)25(34)20(21)14-18(24(16)26(27,28)29)13-17-7-9-19(10-8-17)32-12-4-11-30-32/h4,7-12,14,22-23,33H,2-3,5-6,13,15H2,1H3/p+1/t22-,23-/m0/s1.
What are the key properties of 2-[(1S,2S)-2-hydroxycyclohexyl]-4-methyl-6-[[4-(1H-pyrazol-1-ium-1-yl)phenyl]methyl]-5-(trifluoromethyl)-3H-isoindol-1-one?
2-[(1S,2S)-2-hydroxycyclohexyl]-4-methyl-6-[[4-(1H-pyrazol-1-ium-1-yl)phenyl]methyl]-5-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 470.52 g/mol, XLogP of 3.89, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2S)-2-hydroxycyclohexyl]-4-methyl-6-[[4-(1H-pyrazol-1-ium-1-yl)phenyl]methyl]-5-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 144950848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).