1-[2-[[4,4,4-trifluoro-3-imino-1-[5-(3-methylsulfonylphenyl)thiophen-2-yl]butylidene]amino]ethyl]pyrrolidin-3-ol

C21H24F3N3O3S2 — CID 91593185

IUPAC1-[2-[[4,4,4-trifluoro-3-imino-1-[5-(3-methylsulfonylphenyl)thiophen-2-yl]butylidene]amino]ethyl]pyrrolidin-3-ol
SMILES[H]/N=C(/C/C(=N\CCN1CCC(O)C1)c1ccc(-c2cccc(S(C)(=O)=O)c2)s1)C(F)(F)F
InChIInChI=1S/C21H24F3N3O3S2/c1-32(29,30)16-4-2-3-14(11-16)18-5-6-19(31-18)17(12-20(25)21(22,23)24)26-8-10-27-9-7-15(28)13-27/h2-6,11,15,25,28H,7-10,12-13H2,1H3/b25-20-,26-17+
InChIKeyXBSLXBFJENRDDI-DEVKVPITSA-N
MW487.57 g/mol
LogP3.65
Rot. Bonds8

About 1-[2-[[4,4,4-trifluoro-3-imino-1-[5-(3-methylsulfonylphenyl)thiophen-2-yl]butylidene]amino]ethyl]pyrrolidin-3-ol

1-[2-[[4,4,4-trifluoro-3-imino-1-[5-(3-methylsulfonylphenyl)thiophen-2-yl]butylidene]amino]ethyl]pyrrolidin-3-ol (PubChem CID 91593185) has the molecular formula C21H24F3N3O3S2 and a molecular weight of 487.57 g/mol. Its IUPAC name is 1-[2-[[4,4,4-trifluoro-3-imino-1-[5-(3-methylsulfonylphenyl)thiophen-2-yl]butylidene]amino]ethyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name1-[2-[[4,4,4-trifluoro-3-imino-1-[5-(3-methylsulfonylphenyl)thiophen-2-yl]butylidene]amino]ethyl]pyrrolidin-3-ol
PubChem CID91593185
Molecular FormulaC21H24F3N3O3S2
Molecular Weight487.57 g/mol
Exact Mass487.12
IUPAC Name1-[2-[[4,4,4-trifluoro-3-imino-1-[5-(3-methylsulfonylphenyl)thiophen-2-yl]butylidene]amino]ethyl]pyrrolidin-3-ol
SMILES[H]/N=C(/C/C(=N\CCN1CCC(O)C1)c1ccc(-c2cccc(S(C)(=O)=O)c2)s1)C(F)(F)F
InChIInChI=1S/C21H24F3N3O3S2/c1-32(29,30)16-4-2-3-14(11-16)18-5-6-19(31-18)17(12-20(25)21(22,23)24)26-8-10-27-9-7-15(28)13-27/h2-6,11,15,25,28H,7-10,12-13H2,1H3/b25-20-,26-17+
InChIKeyXBSLXBFJENRDDI-DEVKVPITSA-N
XLogP3.65
TPSA93.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.57
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[2-[[4,4,4-trifluoro-3-imino-1-[5-(3-methylsulfonylphenyl)thiophen-2-yl]butylidene]amino]ethyl]cyclopentanamine
CID 91423576
1-[2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]ethyl]pyrrolidin-3-ol
CID 68656865
3-[5-[C-(3,3,3-trifluoro-2-iminopropyl)-N-[2-(trifluoromethyl)phenyl]carbonimidoyl]thiophen-2-yl]benzenesulfonamide
CID 91579895
4,4,4-trifluoro-3-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-1-[5-(3-methylsulfonylphenyl)thiophen-2-yl]butane-1,3-diimine
CID 91453208
3-N-[(5-chlorothiophen-2-yl)methyl]-4,4,4-trifluoro-1-[5-(3-methylsulfonylphenyl)thiophen-2-yl]butane-1,3-diimine
CID 90952968
5-(3-methylsulfonylphenyl)thiophene-2-carboxylic acid
CID 53486055
4-(2-chlorophenyl)imino-2-imino-4-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-1-piperidin-1-ylbutan-1-one
CID 91383956
1-[2-amino-4-(2-ethylphenyl)imino-4-[5-(3-methylsulfonylphenyl)thiophen-2-yl]but-2-enyl]piperidin-3-ol
CID 173499512
(Z)-1,1,1-trifluoro-4-hydroxy-4-[5-(3-methylsulfonylphenyl)thiophen-2-yl]but-3-en-2-one
CID 59632486
1,1,1-trifluoro-4-hydroxy-4-[5-(3-methylsulfonylphenyl)thiophen-2-yl]but-3-en-2-one
CID 68655693
4,4,4-trifluoro-1-[4-(3-methylsulfonylphenyl)phenyl]-1-N-[3-(trifluoromethyl)-2-pyridinyl]butane-1,3-diimine
CID 91013933
1-N-(2-chlorophenyl)-1-[5-(3-ethylsulfonyl-5-propan-2-ylphenyl)thiophen-2-yl]-4,4,4-trifluorobutane-1,3-diimine
CID 90859879

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[4,4,4-trifluoro-3-imino-1-[5-(3-methylsulfonylphenyl)thiophen-2-yl]butylidene]amino]ethyl]pyrrolidin-3-ol?
The IUPAC name of 1-[2-[[4,4,4-trifluoro-3-imino-1-[5-(3-methylsulfonylphenyl)thiophen-2-yl]butylidene]amino]ethyl]pyrrolidin-3-ol (CID 91593185) is 1-[2-[[4,4,4-trifluoro-3-imino-1-[5-(3-methylsulfonylphenyl)thiophen-2-yl]butylidene]amino]ethyl]pyrrolidin-3-ol.
What is the SMILES notation for 1-[2-[[4,4,4-trifluoro-3-imino-1-[5-(3-methylsulfonylphenyl)thiophen-2-yl]butylidene]amino]ethyl]pyrrolidin-3-ol?
The canonical SMILES for 1-[2-[[4,4,4-trifluoro-3-imino-1-[5-(3-methylsulfonylphenyl)thiophen-2-yl]butylidene]amino]ethyl]pyrrolidin-3-ol is [H]/N=C(/C/C(=N\CCN1CCC(O)C1)c1ccc(-c2cccc(S(C)(=O)=O)c2)s1)C(F)(F)F.
What is the InChIKey of 1-[2-[[4,4,4-trifluoro-3-imino-1-[5-(3-methylsulfonylphenyl)thiophen-2-yl]butylidene]amino]ethyl]pyrrolidin-3-ol?
The InChIKey is XBSLXBFJENRDDI-DEVKVPITSA-N. The full InChI is InChI=1S/C21H24F3N3O3S2/c1-32(29,30)16-4-2-3-14(11-16)18-5-6-19(31-18)17(12-20(25)21(22,23)24)26-8-10-27-9-7-15(28)13-27/h2-6,11,15,25,28H,7-10,12-13H2,1H3/b25-20-,26-17+.
What are the key properties of 1-[2-[[4,4,4-trifluoro-3-imino-1-[5-(3-methylsulfonylphenyl)thiophen-2-yl]butylidene]amino]ethyl]pyrrolidin-3-ol?
1-[2-[[4,4,4-trifluoro-3-imino-1-[5-(3-methylsulfonylphenyl)thiophen-2-yl]butylidene]amino]ethyl]pyrrolidin-3-ol has a molecular weight of 487.57 g/mol, XLogP of 3.65, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[4,4,4-trifluoro-3-imino-1-[5-(3-methylsulfonylphenyl)thiophen-2-yl]butylidene]amino]ethyl]pyrrolidin-3-ol is sourced from PubChem (CID 91593185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).