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

C29H28F3NO4 — CID 23930736

IUPAC(2R,4R)-2-[[4-(hydroxymethyl)phenyl]methoxy]-N-(2-phenylethyl)-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide
SMILESO=C(NCCc1ccccc1)C1=C[C@H](c2ccc(C(F)(F)F)cc2)C[C@H](OCc2ccc(CO)cc2)O1
InChIInChI=1S/C29H28F3NO4/c30-29(31,32)25-12-10-23(11-13-25)24-16-26(28(35)33-15-14-20-4-2-1-3-5-20)37-27(17-24)36-19-22-8-6-21(18-34)7-9-22/h1-13,16,24,27,34H,14-15,17-19H2,(H,33,35)/t24-,27+/m0/s1
InChIKeyNGROMBZKVYOFQH-RPLLCQBOSA-N
MW511.54 g/mol
LogP5.49
Rot. Bonds9

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

(2R,4R)-2-[[4-(hydroxymethyl)phenyl]methoxy]-N-(2-phenylethyl)-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 23930736) has the molecular formula C29H28F3NO4 and a molecular weight of 511.54 g/mol. Its IUPAC name is (2R,4R)-2-[[4-(hydroxymethyl)phenyl]methoxy]-N-(2-phenylethyl)-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

Compound Name(2R,4R)-2-[[4-(hydroxymethyl)phenyl]methoxy]-N-(2-phenylethyl)-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide
PubChem CID23930736
Molecular FormulaC29H28F3NO4
Molecular Weight511.54 g/mol
Exact Mass511.20
IUPAC Name(2R,4R)-2-[[4-(hydroxymethyl)phenyl]methoxy]-N-(2-phenylethyl)-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide
SMILESO=C(NCCc1ccccc1)C1=C[C@H](c2ccc(C(F)(F)F)cc2)C[C@H](OCc2ccc(CO)cc2)O1
InChIInChI=1S/C29H28F3NO4/c30-29(31,32)25-12-10-23(11-13-25)24-16-26(28(35)33-15-14-20-4-2-1-3-5-20)37-27(17-24)36-19-22-8-6-21(18-34)7-9-22/h1-13,16,24,27,34H,14-15,17-19H2,(H,33,35)/t24-,27+/m0/s1
InChIKeyNGROMBZKVYOFQH-RPLLCQBOSA-N
XLogP5.49
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.54
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,4S)-4-(4-bromophenyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-N-(2-phenylethyl)-3,4-dihydro-2H-pyran-6-carboxamide
CID 23986438
(2S,4S)-2-(4-hydroxybutoxy)-N-(2-phenylethyl)-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide
CID 23818436
(2S,4S)-N-[(4-fluorophenyl)methyl]-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide
CID 23930824
(2R,4R)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-N-(2-phenylethyl)-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide
CID 23874801
(2R,4R)-N-benzyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide
CID 6666987
(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)-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)-2-[[4-(hydroxymethyl)phenyl]methoxy]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide
CID 6667123
(2R,4R)-N-[(4-fluorophenyl)methyl]-2-(4-hydroxybutoxy)-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide
CID 23902717
(2S,4S)-2-(4-hydroxybutoxy)-N-phenyl-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide
CID 24746718

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-2-[[4-(hydroxymethyl)phenyl]methoxy]-N-(2-phenylethyl)-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide?
The IUPAC name of (2R,4R)-2-[[4-(hydroxymethyl)phenyl]methoxy]-N-(2-phenylethyl)-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide (CID 23930736) is (2R,4R)-2-[[4-(hydroxymethyl)phenyl]methoxy]-N-(2-phenylethyl)-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide.
What is the SMILES notation for (2R,4R)-2-[[4-(hydroxymethyl)phenyl]methoxy]-N-(2-phenylethyl)-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide?
The canonical SMILES for (2R,4R)-2-[[4-(hydroxymethyl)phenyl]methoxy]-N-(2-phenylethyl)-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide is O=C(NCCc1ccccc1)C1=C[C@H](c2ccc(C(F)(F)F)cc2)C[C@H](OCc2ccc(CO)cc2)O1.
What is the InChIKey of (2R,4R)-2-[[4-(hydroxymethyl)phenyl]methoxy]-N-(2-phenylethyl)-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide?
The InChIKey is NGROMBZKVYOFQH-RPLLCQBOSA-N. The full InChI is InChI=1S/C29H28F3NO4/c30-29(31,32)25-12-10-23(11-13-25)24-16-26(28(35)33-15-14-20-4-2-1-3-5-20)37-27(17-24)36-19-22-8-6-21(18-34)7-9-22/h1-13,16,24,27,34H,14-15,17-19H2,(H,33,35)/t24-,27+/m0/s1.
What are the key properties of (2R,4R)-2-[[4-(hydroxymethyl)phenyl]methoxy]-N-(2-phenylethyl)-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide?
(2R,4R)-2-[[4-(hydroxymethyl)phenyl]methoxy]-N-(2-phenylethyl)-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 511.54 g/mol, XLogP of 5.49, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-2-[[4-(hydroxymethyl)phenyl]methoxy]-N-(2-phenylethyl)-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 23930736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).