[(2S,4S)-4-(4-chlorophenyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-yl]-piperidin-1-ylmethanone

C25H28ClNO4 — CID 23818416

IUPAC[(2S,4S)-4-(4-chlorophenyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-yl]-piperidin-1-ylmethanone
SMILESO=C(C1=C[C@@H](c2ccc(Cl)cc2)C[C@@H](OCc2ccc(CO)cc2)O1)N1CCCCC1
InChIInChI=1S/C25H28ClNO4/c26-22-10-8-20(9-11-22)21-14-23(25(29)27-12-2-1-3-13-27)31-24(15-21)30-17-19-6-4-18(16-28)5-7-19/h4-11,14,21,24,28H,1-3,12-13,15-17H2/t21-,24+/m1/s1
InChIKeyROFNCQSYRSUNNI-QPPBQGQZSA-N
MW441.96 g/mol
LogP4.78
Rot. Bonds6

About [(2S,4S)-4-(4-chlorophenyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-yl]-piperidin-1-ylmethanone

[(2S,4S)-4-(4-chlorophenyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-yl]-piperidin-1-ylmethanone (PubChem CID 23818416) has the molecular formula C25H28ClNO4 and a molecular weight of 441.96 g/mol. Its IUPAC name is [(2S,4S)-4-(4-chlorophenyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[(2S,4S)-4-(4-chlorophenyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-yl]-piperidin-1-ylmethanone
PubChem CID23818416
Molecular FormulaC25H28ClNO4
Molecular Weight441.96 g/mol
Exact Mass441.17
IUPAC Name[(2S,4S)-4-(4-chlorophenyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-yl]-piperidin-1-ylmethanone
SMILESO=C(C1=C[C@@H](c2ccc(Cl)cc2)C[C@@H](OCc2ccc(CO)cc2)O1)N1CCCCC1
InChIInChI=1S/C25H28ClNO4/c26-22-10-8-20(9-11-22)21-14-23(25(29)27-12-2-1-3-13-27)31-24(15-21)30-17-19-6-4-18(16-28)5-7-19/h4-11,14,21,24,28H,1-3,12-13,15-17H2/t21-,24+/m1/s1
InChIKeyROFNCQSYRSUNNI-QPPBQGQZSA-N
XLogP4.78
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.96
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-4-(4-chlorophenyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-yl]-piperidin-1-ylmethanone?
The IUPAC name of [(2S,4S)-4-(4-chlorophenyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-yl]-piperidin-1-ylmethanone (CID 23818416) is [(2S,4S)-4-(4-chlorophenyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [(2S,4S)-4-(4-chlorophenyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [(2S,4S)-4-(4-chlorophenyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-yl]-piperidin-1-ylmethanone is O=C(C1=C[C@@H](c2ccc(Cl)cc2)C[C@@H](OCc2ccc(CO)cc2)O1)N1CCCCC1.
What is the InChIKey of [(2S,4S)-4-(4-chlorophenyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-yl]-piperidin-1-ylmethanone?
The InChIKey is ROFNCQSYRSUNNI-QPPBQGQZSA-N. The full InChI is InChI=1S/C25H28ClNO4/c26-22-10-8-20(9-11-22)21-14-23(25(29)27-12-2-1-3-13-27)31-24(15-21)30-17-19-6-4-18(16-28)5-7-19/h4-11,14,21,24,28H,1-3,12-13,15-17H2/t21-,24+/m1/s1.
What are the key properties of [(2S,4S)-4-(4-chlorophenyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-yl]-piperidin-1-ylmethanone?
[(2S,4S)-4-(4-chlorophenyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-yl]-piperidin-1-ylmethanone has a molecular weight of 441.96 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-4-(4-chlorophenyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 23818416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).