3-[2-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]prop-2-yn-1-ol

C17H15F3N2O3S — CID 135283246

IUPAC3-[2-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]prop-2-yn-1-ol
SMILESCS(=O)(=O)c1ccc(CNc2ncccc2C#CCO)c(C(F)(F)F)c1
InChIInChI=1S/C17H15F3N2O3S/c1-26(24,25)14-7-6-13(15(10-14)17(18,19)20)11-22-16-12(5-3-9-23)4-2-8-21-16/h2,4,6-8,10,23H,9,11H2,1H3,(H,21,22)
InChIKeyKKSUBNRZGIEHBU-UHFFFAOYSA-N
MW384.38 g/mol
LogP2.46
Rot. Bonds4

About 3-[2-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]prop-2-yn-1-ol

3-[2-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]prop-2-yn-1-ol (PubChem CID 135283246) has the molecular formula C17H15F3N2O3S and a molecular weight of 384.38 g/mol. Its IUPAC name is 3-[2-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[2-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]prop-2-yn-1-ol
PubChem CID135283246
Molecular FormulaC17H15F3N2O3S
Molecular Weight384.38 g/mol
Exact Mass384.08
IUPAC Name3-[2-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]prop-2-yn-1-ol
SMILESCS(=O)(=O)c1ccc(CNc2ncccc2C#CCO)c(C(F)(F)F)c1
InChIInChI=1S/C17H15F3N2O3S/c1-26(24,25)14-7-6-13(15(10-14)17(18,19)20)11-22-16-12(5-3-9-23)4-2-8-21-16/h2,4,6-8,10,23H,9,11H2,1H3,(H,21,22)
InChIKeyKKSUBNRZGIEHBU-UHFFFAOYSA-N
XLogP2.46
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.38
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]prop-2-yn-1-ol?
The IUPAC name of 3-[2-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]prop-2-yn-1-ol (CID 135283246) is 3-[2-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[2-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[2-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]prop-2-yn-1-ol is CS(=O)(=O)c1ccc(CNc2ncccc2C#CCO)c(C(F)(F)F)c1.
What is the InChIKey of 3-[2-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]prop-2-yn-1-ol?
The InChIKey is KKSUBNRZGIEHBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N2O3S/c1-26(24,25)14-7-6-13(15(10-14)17(18,19)20)11-22-16-12(5-3-9-23)4-2-8-21-16/h2,4,6-8,10,23H,9,11H2,1H3,(H,21,22).
What are the key properties of 3-[2-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]prop-2-yn-1-ol?
3-[2-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]prop-2-yn-1-ol has a molecular weight of 384.38 g/mol, XLogP of 2.46, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]prop-2-yn-1-ol is sourced from PubChem (CID 135283246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).