(2R,4R)-N-[(4-fluorophenyl)methyl]-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide

C25H24FNO4S — CID 6669917

IUPAC(2R,4R)-N-[(4-fluorophenyl)methyl]-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide
SMILESO=C(NCc1ccc(F)cc1)C1=C[C@H](c2ccsc2)C[C@H](OCc2ccc(CO)cc2)O1
InChIInChI=1S/C25H24FNO4S/c26-22-7-5-17(6-8-22)13-27-25(29)23-11-21(20-9-10-32-16-20)12-24(31-23)30-15-19-3-1-18(14-28)2-4-19/h1-11,16,21,24,28H,12-15H2,(H,27,29)/t21-,24+/m0/s1
InChIKeyUPMAGWRVDGTLNP-XUZZJYLKSA-N
MW453.54 g/mol
LogP4.63
Rot. Bonds8

About (2R,4R)-N-[(4-fluorophenyl)methyl]-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide

(2R,4R)-N-[(4-fluorophenyl)methyl]-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 6669917) has the molecular formula C25H24FNO4S and a molecular weight of 453.54 g/mol. Its IUPAC name is (2R,4R)-N-[(4-fluorophenyl)methyl]-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

Compound Name(2R,4R)-N-[(4-fluorophenyl)methyl]-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide
PubChem CID6669917
Molecular FormulaC25H24FNO4S
Molecular Weight453.54 g/mol
Exact Mass453.14
IUPAC Name(2R,4R)-N-[(4-fluorophenyl)methyl]-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide
SMILESO=C(NCc1ccc(F)cc1)C1=C[C@H](c2ccsc2)C[C@H](OCc2ccc(CO)cc2)O1
InChIInChI=1S/C25H24FNO4S/c26-22-7-5-17(6-8-22)13-27-25(29)23-11-21(20-9-10-32-16-20)12-24(31-23)30-15-19-3-1-18(14-28)2-4-19/h1-11,16,21,24,28H,12-15H2,(H,27,29)/t21-,24+/m0/s1
InChIKeyUPMAGWRVDGTLNP-XUZZJYLKSA-N
XLogP4.63
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-N-[(4-fluorophenyl)methyl]-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide?
The IUPAC name of (2R,4R)-N-[(4-fluorophenyl)methyl]-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide (CID 6669917) is (2R,4R)-N-[(4-fluorophenyl)methyl]-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide.
What is the SMILES notation for (2R,4R)-N-[(4-fluorophenyl)methyl]-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide?
The canonical SMILES for (2R,4R)-N-[(4-fluorophenyl)methyl]-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide is O=C(NCc1ccc(F)cc1)C1=C[C@H](c2ccsc2)C[C@H](OCc2ccc(CO)cc2)O1.
What is the InChIKey of (2R,4R)-N-[(4-fluorophenyl)methyl]-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide?
The InChIKey is UPMAGWRVDGTLNP-XUZZJYLKSA-N. The full InChI is InChI=1S/C25H24FNO4S/c26-22-7-5-17(6-8-22)13-27-25(29)23-11-21(20-9-10-32-16-20)12-24(31-23)30-15-19-3-1-18(14-28)2-4-19/h1-11,16,21,24,28H,12-15H2,(H,27,29)/t21-,24+/m0/s1.
What are the key properties of (2R,4R)-N-[(4-fluorophenyl)methyl]-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide?
(2R,4R)-N-[(4-fluorophenyl)methyl]-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 453.54 g/mol, XLogP of 4.63, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-N-[(4-fluorophenyl)methyl]-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 6669917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).