(2S,4S)-4-(4-bromophenyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-N-(2-phenylethyl)-3,4-dihydro-2H-pyran-6-carboxamide

C28H28BrNO4 — CID 23986438

IUPAC(2S,4S)-4-(4-bromophenyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-N-(2-phenylethyl)-3,4-dihydro-2H-pyran-6-carboxamide
SMILESO=C(NCCc1ccccc1)C1=C[C@@H](c2ccc(Br)cc2)C[C@@H](OCc2ccc(CO)cc2)O1
InChIInChI=1S/C28H28BrNO4/c29-25-12-10-23(11-13-25)24-16-26(28(32)30-15-14-20-4-2-1-3-5-20)34-27(17-24)33-19-22-8-6-21(18-31)7-9-22/h1-13,16,24,27,31H,14-15,17-19H2,(H,30,32)/t24-,27+/m1/s1
InChIKeyKQMTXJOUOYISIK-SQHAQQRYSA-N
MW522.44 g/mol
LogP5.23
Rot. Bonds9

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

(2S,4S)-4-(4-bromophenyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-N-(2-phenylethyl)-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 23986438) has the molecular formula C28H28BrNO4 and a molecular weight of 522.44 g/mol. Its IUPAC name is (2S,4S)-4-(4-bromophenyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-N-(2-phenylethyl)-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

Compound Name(2S,4S)-4-(4-bromophenyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-N-(2-phenylethyl)-3,4-dihydro-2H-pyran-6-carboxamide
PubChem CID23986438
Molecular FormulaC28H28BrNO4
Molecular Weight522.44 g/mol
Exact Mass521.12
IUPAC Name(2S,4S)-4-(4-bromophenyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-N-(2-phenylethyl)-3,4-dihydro-2H-pyran-6-carboxamide
SMILESO=C(NCCc1ccccc1)C1=C[C@@H](c2ccc(Br)cc2)C[C@@H](OCc2ccc(CO)cc2)O1
InChIInChI=1S/C28H28BrNO4/c29-25-12-10-23(11-13-25)24-16-26(28(32)30-15-14-20-4-2-1-3-5-20)34-27(17-24)33-19-22-8-6-21(18-31)7-9-22/h1-13,16,24,27,31H,14-15,17-19H2,(H,30,32)/t24-,27+/m1/s1
InChIKeyKQMTXJOUOYISIK-SQHAQQRYSA-N
XLogP5.23
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.44
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,4R)-2-[[4-(hydroxymethyl)phenyl]methoxy]-N-(2-phenylethyl)-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide
CID 23930736
(2R,4R)-N-(cyclopropylmethyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide
CID 6667072
(2R,4R)-N-benzyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide
CID 6666987
(2S,4S)-4-(4-bromophenyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide
CID 23874924
(2S,4S)-2-(4-hydroxybutoxy)-4-(4-iodophenyl)-N-(2-phenylethyl)-3,4-dihydro-2H-pyran-6-carboxamide
CID 23902826
(2S,4S)-N-(cyclopropylmethyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-(4-iodophenyl)-3,4-dihydro-2H-pyran-6-carboxamide
CID 23958584
(2S,4S)-2-(4-hydroxybutoxy)-N-(2-phenylethyl)-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide
CID 23818436
(2R,4R)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-(4-iodophenyl)-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 23958501
(2S,4S)-N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide
CID 6670468
(2S,4S)-N-cyclobutyl-4-(4-fluorophenyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide
CID 23760560
(2S,4S)-4-(1,3-benzodioxol-5-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-N-(2-methoxyethyl)-3,4-dihydro-2H-pyran-6-carboxamide
CID 6667209
(2S,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-hydroxybutoxy)-N-(2-phenylethyl)-3,4-dihydro-2H-pyran-6-carboxamide
CID 23760582

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-(4-bromophenyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-N-(2-phenylethyl)-3,4-dihydro-2H-pyran-6-carboxamide?
The IUPAC name of (2S,4S)-4-(4-bromophenyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-N-(2-phenylethyl)-3,4-dihydro-2H-pyran-6-carboxamide (CID 23986438) is (2S,4S)-4-(4-bromophenyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-N-(2-phenylethyl)-3,4-dihydro-2H-pyran-6-carboxamide.
What is the SMILES notation for (2S,4S)-4-(4-bromophenyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-N-(2-phenylethyl)-3,4-dihydro-2H-pyran-6-carboxamide?
The canonical SMILES for (2S,4S)-4-(4-bromophenyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-N-(2-phenylethyl)-3,4-dihydro-2H-pyran-6-carboxamide is O=C(NCCc1ccccc1)C1=C[C@@H](c2ccc(Br)cc2)C[C@@H](OCc2ccc(CO)cc2)O1.
What is the InChIKey of (2S,4S)-4-(4-bromophenyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-N-(2-phenylethyl)-3,4-dihydro-2H-pyran-6-carboxamide?
The InChIKey is KQMTXJOUOYISIK-SQHAQQRYSA-N. The full InChI is InChI=1S/C28H28BrNO4/c29-25-12-10-23(11-13-25)24-16-26(28(32)30-15-14-20-4-2-1-3-5-20)34-27(17-24)33-19-22-8-6-21(18-31)7-9-22/h1-13,16,24,27,31H,14-15,17-19H2,(H,30,32)/t24-,27+/m1/s1.
What are the key properties of (2S,4S)-4-(4-bromophenyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-N-(2-phenylethyl)-3,4-dihydro-2H-pyran-6-carboxamide?
(2S,4S)-4-(4-bromophenyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-N-(2-phenylethyl)-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 522.44 g/mol, XLogP of 5.23, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-(4-bromophenyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-N-(2-phenylethyl)-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 23986438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).