(2S,4S)-2-(4-hydroxybutoxy)-N-phenyl-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide

C23H24F3NO4 — CID 24746718

IUPAC(2S,4S)-2-(4-hydroxybutoxy)-N-phenyl-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide
SMILESO=C(Nc1ccccc1)C1=C[C@@H](c2ccc(C(F)(F)F)cc2)C[C@@H](OCCCCO)O1
InChIInChI=1S/C23H24F3NO4/c24-23(25,26)18-10-8-16(9-11-18)17-14-20(22(29)27-19-6-2-1-3-7-19)31-21(15-17)30-13-5-4-12-28/h1-3,6-11,14,17,21,28H,4-5,12-13,15H2,(H,27,29)/t17-,21+/m1/s1
InChIKeyAJYKLACDXRYGQD-UTKZUKDTSA-N
MW435.44 g/mol
LogP4.85
Rot. Bonds8

About (2S,4S)-2-(4-hydroxybutoxy)-N-phenyl-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide

(2S,4S)-2-(4-hydroxybutoxy)-N-phenyl-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 24746718) has the molecular formula C23H24F3NO4 and a molecular weight of 435.44 g/mol. Its IUPAC name is (2S,4S)-2-(4-hydroxybutoxy)-N-phenyl-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

Compound Name(2S,4S)-2-(4-hydroxybutoxy)-N-phenyl-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide
PubChem CID24746718
Molecular FormulaC23H24F3NO4
Molecular Weight435.44 g/mol
Exact Mass435.17
IUPAC Name(2S,4S)-2-(4-hydroxybutoxy)-N-phenyl-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide
SMILESO=C(Nc1ccccc1)C1=C[C@@H](c2ccc(C(F)(F)F)cc2)C[C@@H](OCCCCO)O1
InChIInChI=1S/C23H24F3NO4/c24-23(25,26)18-10-8-16(9-11-18)17-14-20(22(29)27-19-6-2-1-3-7-19)31-21(15-17)30-13-5-4-12-28/h1-3,6-11,14,17,21,28H,4-5,12-13,15H2,(H,27,29)/t17-,21+/m1/s1
InChIKeyAJYKLACDXRYGQD-UTKZUKDTSA-N
XLogP4.85
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.44
LogP ≤ 54.85
H-Bond Donors ≤ 52
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 (2S,4S)-2-(4-hydroxybutoxy)-N-phenyl-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide?
The IUPAC name of (2S,4S)-2-(4-hydroxybutoxy)-N-phenyl-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide (CID 24746718) is (2S,4S)-2-(4-hydroxybutoxy)-N-phenyl-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide.
What is the SMILES notation for (2S,4S)-2-(4-hydroxybutoxy)-N-phenyl-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide?
The canonical SMILES for (2S,4S)-2-(4-hydroxybutoxy)-N-phenyl-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide is O=C(Nc1ccccc1)C1=C[C@@H](c2ccc(C(F)(F)F)cc2)C[C@@H](OCCCCO)O1.
What is the InChIKey of (2S,4S)-2-(4-hydroxybutoxy)-N-phenyl-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide?
The InChIKey is AJYKLACDXRYGQD-UTKZUKDTSA-N. The full InChI is InChI=1S/C23H24F3NO4/c24-23(25,26)18-10-8-16(9-11-18)17-14-20(22(29)27-19-6-2-1-3-7-19)31-21(15-17)30-13-5-4-12-28/h1-3,6-11,14,17,21,28H,4-5,12-13,15H2,(H,27,29)/t17-,21+/m1/s1.
What are the key properties of (2S,4S)-2-(4-hydroxybutoxy)-N-phenyl-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide?
(2S,4S)-2-(4-hydroxybutoxy)-N-phenyl-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 435.44 g/mol, XLogP of 4.85, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-2-(4-hydroxybutoxy)-N-phenyl-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 24746718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).