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

C28H25F4NO4 — CID 23930824

IUPAC(2S,4S)-N-[(4-fluorophenyl)methyl]-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide
SMILESO=C(NCc1ccc(F)cc1)C1=C[C@@H](c2ccc(C(F)(F)F)cc2)C[C@@H](OCc2ccc(CO)cc2)O1
InChIInChI=1S/C28H25F4NO4/c29-24-11-5-18(6-12-24)15-33-27(35)25-13-22(21-7-9-23(10-8-21)28(30,31)32)14-26(37-25)36-17-20-3-1-19(16-34)2-4-20/h1-13,22,26,34H,14-17H2,(H,33,35)/t22-,26+/m1/s1
InChIKeyVFKCEBWNNFIBEZ-GJZUVCINSA-N
MW515.50 g/mol
LogP5.58
Rot. Bonds8

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

(2S,4S)-N-[(4-fluorophenyl)methyl]-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 23930824) has the molecular formula C28H25F4NO4 and a molecular weight of 515.50 g/mol. Its IUPAC name is (2S,4S)-N-[(4-fluorophenyl)methyl]-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

Compound Name(2S,4S)-N-[(4-fluorophenyl)methyl]-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide
PubChem CID23930824
Molecular FormulaC28H25F4NO4
Molecular Weight515.50 g/mol
Exact Mass515.17
IUPAC Name(2S,4S)-N-[(4-fluorophenyl)methyl]-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide
SMILESO=C(NCc1ccc(F)cc1)C1=C[C@@H](c2ccc(C(F)(F)F)cc2)C[C@@H](OCc2ccc(CO)cc2)O1
InChIInChI=1S/C28H25F4NO4/c29-24-11-5-18(6-12-24)15-33-27(35)25-13-22(21-7-9-23(10-8-21)28(30,31)32)14-26(37-25)36-17-20-3-1-19(16-34)2-4-20/h1-13,22,26,34H,14-17H2,(H,33,35)/t22-,26+/m1/s1
InChIKeyVFKCEBWNNFIBEZ-GJZUVCINSA-N
XLogP5.58
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.50
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-[(4-fluorophenyl)methyl]-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide?
The IUPAC name of (2S,4S)-N-[(4-fluorophenyl)methyl]-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide (CID 23930824) is (2S,4S)-N-[(4-fluorophenyl)methyl]-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide.
What is the SMILES notation for (2S,4S)-N-[(4-fluorophenyl)methyl]-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide?
The canonical SMILES for (2S,4S)-N-[(4-fluorophenyl)methyl]-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide is O=C(NCc1ccc(F)cc1)C1=C[C@@H](c2ccc(C(F)(F)F)cc2)C[C@@H](OCc2ccc(CO)cc2)O1.
What is the InChIKey of (2S,4S)-N-[(4-fluorophenyl)methyl]-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide?
The InChIKey is VFKCEBWNNFIBEZ-GJZUVCINSA-N. The full InChI is InChI=1S/C28H25F4NO4/c29-24-11-5-18(6-12-24)15-33-27(35)25-13-22(21-7-9-23(10-8-21)28(30,31)32)14-26(37-25)36-17-20-3-1-19(16-34)2-4-20/h1-13,22,26,34H,14-17H2,(H,33,35)/t22-,26+/m1/s1.
What are the key properties of (2S,4S)-N-[(4-fluorophenyl)methyl]-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide?
(2S,4S)-N-[(4-fluorophenyl)methyl]-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 515.50 g/mol, XLogP of 5.58, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-N-[(4-fluorophenyl)methyl]-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 23930824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).