[3-hydroxy-5-[2-(trifluoromethyl)phenyl]imino-2H-thiophen-4-yl]-pyrrolidin-1-ylmethanone

C16H15F3N2O2S — CID 162198807

IUPAC[3-hydroxy-5-[2-(trifluoromethyl)phenyl]imino-2H-thiophen-4-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(C1=C(O)CS/C1=N\c1ccccc1C(F)(F)F)N1CCCC1
InChIInChI=1S/C16H15F3N2O2S/c17-16(18,19)10-5-1-2-6-11(10)20-14-13(12(22)9-24-14)15(23)21-7-3-4-8-21/h1-2,5-6,22H,3-4,7-9H2/b20-14-
InChIKeyPKMLZTFOCZYCGW-ZHZULCJRSA-N
MW356.37 g/mol
LogP3.92
Rot. Bonds2

About [3-hydroxy-5-[2-(trifluoromethyl)phenyl]imino-2H-thiophen-4-yl]-pyrrolidin-1-ylmethanone

[3-hydroxy-5-[2-(trifluoromethyl)phenyl]imino-2H-thiophen-4-yl]-pyrrolidin-1-ylmethanone (PubChem CID 162198807) has the molecular formula C16H15F3N2O2S and a molecular weight of 356.37 g/mol. Its IUPAC name is [3-hydroxy-5-[2-(trifluoromethyl)phenyl]imino-2H-thiophen-4-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[3-hydroxy-5-[2-(trifluoromethyl)phenyl]imino-2H-thiophen-4-yl]-pyrrolidin-1-ylmethanone
PubChem CID162198807
Molecular FormulaC16H15F3N2O2S
Molecular Weight356.37 g/mol
Exact Mass356.08
IUPAC Name[3-hydroxy-5-[2-(trifluoromethyl)phenyl]imino-2H-thiophen-4-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(C1=C(O)CS/C1=N\c1ccccc1C(F)(F)F)N1CCCC1
InChIInChI=1S/C16H15F3N2O2S/c17-16(18,19)10-5-1-2-6-11(10)20-14-13(12(22)9-24-14)15(23)21-7-3-4-8-21/h1-2,5-6,22H,3-4,7-9H2/b20-14-
InChIKeyPKMLZTFOCZYCGW-ZHZULCJRSA-N
XLogP3.92
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.37
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(cyclopropylmethyl)-3-hydroxy-5-[4-(trifluoromethyl)phenyl]imino-2H-thiophene-4-carboxamide
CID 136250314
N-cyclopropyl-3-hydroxy-5-[4-(trifluoromethyl)phenyl]imino-2H-thiophene-4-carboxamide
CID 136250315
3-hydroxy-5-[4-(trifluoromethyl)phenyl]imino-2H-thiophene-4-carboxamide
CID 136250319
N-cyclopropyl-3-hydroxy-5-[4-(trifluoromethyl)phenyl]imino-2H-thiophene-4-carboxamide;ethane
CID 145580529
3-hydroxy-N,N-dimethyl-5-[2-(trifluoromethyl)phenyl]imino-2H-thiophene-4-carboxamide
CID 158002779
[3-hydroxy-5-[2-(trifluoromethyl)phenyl]imino-2H-thiophen-4-yl]-piperidin-1-ylmethanone
CID 158152152
3-hydroxy-N-methyl-N-phenyl-5-[2-(trifluoromethyl)phenyl]imino-2H-thiophene-4-carboxamide
CID 158591151
3-hydroxy-N-(2-methoxyethyl)-N-methyl-5-[2-(trifluoromethyl)phenyl]imino-2H-thiophene-4-carboxamide
CID 159190105
2-azabicyclo[2.2.2]octan-2-yl-[3-hydroxy-5-[2-(trifluoromethyl)phenyl]imino-2H-thiophen-4-yl]methanone
CID 160325664
N-cyclohexyl-3-hydroxy-N-methyl-5-[2-(trifluoromethyl)phenyl]imino-2H-thiophene-4-carboxamide
CID 160924154
[3-hydroxy-5-[2-(trifluoromethyl)phenyl]imino-2H-thiophen-4-yl]-morpholin-4-ylmethanone
CID 161056523
(5Z)-1-(1,1-dioxidotetrahydrothiophen-3-yl)-4-methyl-2,6-dioxo-5-({[2-(trifluoromethyl)phenyl]amino}methylidene)-1,2,5,6-tetrahydropyridine-3-carbonitrile
CID 135649406

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-5-[2-(trifluoromethyl)phenyl]imino-2H-thiophen-4-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [3-hydroxy-5-[2-(trifluoromethyl)phenyl]imino-2H-thiophen-4-yl]-pyrrolidin-1-ylmethanone (CID 162198807) is [3-hydroxy-5-[2-(trifluoromethyl)phenyl]imino-2H-thiophen-4-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [3-hydroxy-5-[2-(trifluoromethyl)phenyl]imino-2H-thiophen-4-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [3-hydroxy-5-[2-(trifluoromethyl)phenyl]imino-2H-thiophen-4-yl]-pyrrolidin-1-ylmethanone is O=C(C1=C(O)CS/C1=N\c1ccccc1C(F)(F)F)N1CCCC1.
What is the InChIKey of [3-hydroxy-5-[2-(trifluoromethyl)phenyl]imino-2H-thiophen-4-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is PKMLZTFOCZYCGW-ZHZULCJRSA-N. The full InChI is InChI=1S/C16H15F3N2O2S/c17-16(18,19)10-5-1-2-6-11(10)20-14-13(12(22)9-24-14)15(23)21-7-3-4-8-21/h1-2,5-6,22H,3-4,7-9H2/b20-14-.
What are the key properties of [3-hydroxy-5-[2-(trifluoromethyl)phenyl]imino-2H-thiophen-4-yl]-pyrrolidin-1-ylmethanone?
[3-hydroxy-5-[2-(trifluoromethyl)phenyl]imino-2H-thiophen-4-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 356.37 g/mol, XLogP of 3.92, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-5-[2-(trifluoromethyl)phenyl]imino-2H-thiophen-4-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 162198807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).