N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-3-phenylfuran-2-carboxamide

C19H14ClF3N2O2S — CID 24654771

IUPACN-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-3-phenylfuran-2-carboxamide
SMILESO=C(NCCSc1ncc(C(F)(F)F)cc1Cl)c1occc1-c1ccccc1
InChIInChI=1S/C19H14ClF3N2O2S/c20-15-10-13(19(21,22)23)11-25-18(15)28-9-7-24-17(26)16-14(6-8-27-16)12-4-2-1-3-5-12/h1-6,8,10-11H,7,9H2,(H,24,26)
InChIKeyOQISTCITSGLXBU-UHFFFAOYSA-N
MW426.85 g/mol
LogP5.54
Rot. Bonds6

About N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-3-phenylfuran-2-carboxamide

N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-3-phenylfuran-2-carboxamide (PubChem CID 24654771) has the molecular formula C19H14ClF3N2O2S and a molecular weight of 426.85 g/mol. Its IUPAC name is N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-3-phenylfuran-2-carboxamide.

Molecular Properties

Compound NameN-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-3-phenylfuran-2-carboxamide
PubChem CID24654771
Molecular FormulaC19H14ClF3N2O2S
Molecular Weight426.85 g/mol
Exact Mass426.04
IUPAC NameN-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-3-phenylfuran-2-carboxamide
SMILESO=C(NCCSc1ncc(C(F)(F)F)cc1Cl)c1occc1-c1ccccc1
InChIInChI=1S/C19H14ClF3N2O2S/c20-15-10-13(19(21,22)23)11-25-18(15)28-9-7-24-17(26)16-14(6-8-27-16)12-4-2-1-3-5-12/h1-6,8,10-11H,7,9H2,(H,24,26)
InChIKeyOQISTCITSGLXBU-UHFFFAOYSA-N
XLogP5.54
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.85
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-3-phenylfuran-2-carboxamide?
The IUPAC name of N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-3-phenylfuran-2-carboxamide (CID 24654771) is N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-3-phenylfuran-2-carboxamide.
What is the SMILES notation for N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-3-phenylfuran-2-carboxamide?
The canonical SMILES for N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-3-phenylfuran-2-carboxamide is O=C(NCCSc1ncc(C(F)(F)F)cc1Cl)c1occc1-c1ccccc1.
What is the InChIKey of N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-3-phenylfuran-2-carboxamide?
The InChIKey is OQISTCITSGLXBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClF3N2O2S/c20-15-10-13(19(21,22)23)11-25-18(15)28-9-7-24-17(26)16-14(6-8-27-16)12-4-2-1-3-5-12/h1-6,8,10-11H,7,9H2,(H,24,26).
What are the key properties of N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-3-phenylfuran-2-carboxamide?
N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-3-phenylfuran-2-carboxamide has a molecular weight of 426.85 g/mol, XLogP of 5.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-3-phenylfuran-2-carboxamide is sourced from PubChem (CID 24654771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).