(2S,4S)-N-[(4-fluorophenyl)methyl]-2-(4-hydroxybutoxy)-4-(4-methoxyphenyl)-3,4-dihydro-2H-pyran-6-carboxamide

C24H28FNO5 — CID 23930846

IUPAC(2S,4S)-N-[(4-fluorophenyl)methyl]-2-(4-hydroxybutoxy)-4-(4-methoxyphenyl)-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCOc1ccc([C@@H]2C=C(C(=O)NCc3ccc(F)cc3)O[C@H](OCCCCO)C2)cc1
InChIInChI=1S/C24H28FNO5/c1-29-21-10-6-18(7-11-21)19-14-22(31-23(15-19)30-13-3-2-12-27)24(28)26-16-17-4-8-20(25)9-5-17/h4-11,14,19,23,27H,2-3,12-13,15-16H2,1H3,(H,26,28)/t19-,23+/m1/s1
InChIKeyOHBWUNFVVHVOMS-XXBNENTESA-N
MW429.49 g/mol
LogP3.65
Rot. Bonds10

About (2S,4S)-N-[(4-fluorophenyl)methyl]-2-(4-hydroxybutoxy)-4-(4-methoxyphenyl)-3,4-dihydro-2H-pyran-6-carboxamide

(2S,4S)-N-[(4-fluorophenyl)methyl]-2-(4-hydroxybutoxy)-4-(4-methoxyphenyl)-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 23930846) has the molecular formula C24H28FNO5 and a molecular weight of 429.49 g/mol. Its IUPAC name is (2S,4S)-N-[(4-fluorophenyl)methyl]-2-(4-hydroxybutoxy)-4-(4-methoxyphenyl)-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

Compound Name(2S,4S)-N-[(4-fluorophenyl)methyl]-2-(4-hydroxybutoxy)-4-(4-methoxyphenyl)-3,4-dihydro-2H-pyran-6-carboxamide
PubChem CID23930846
Molecular FormulaC24H28FNO5
Molecular Weight429.49 g/mol
Exact Mass429.20
IUPAC Name(2S,4S)-N-[(4-fluorophenyl)methyl]-2-(4-hydroxybutoxy)-4-(4-methoxyphenyl)-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCOc1ccc([C@@H]2C=C(C(=O)NCc3ccc(F)cc3)O[C@H](OCCCCO)C2)cc1
InChIInChI=1S/C24H28FNO5/c1-29-21-10-6-18(7-11-21)19-14-22(31-23(15-19)30-13-3-2-12-27)24(28)26-16-17-4-8-20(25)9-5-17/h4-11,14,19,23,27H,2-3,12-13,15-16H2,1H3,(H,26,28)/t19-,23+/m1/s1
InChIKeyOHBWUNFVVHVOMS-XXBNENTESA-N
XLogP3.65
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.49
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R,4R)-N-[(4-fluorophenyl)methyl]-2-(4-hydroxybutoxy)-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide
CID 23902717
(2R,4R)-4-(4-fluorophenyl)-2-(4-hydroxybutoxy)-N-prop-2-ynyl-3,4-dihydro-2H-pyran-6-carboxamide
CID 23930764
(2S,4S)-2-(4-hydroxybutoxy)-4-(4-methoxyphenyl)-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 16682606
methyl 4-[(2R,4R)-6-[(4-chlorophenyl)methylcarbamoyl]-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-4-yl]benzoate
CID 23892275
(2S,4S)-2-(4-hydroxybutoxy)-N-[(4-iodophenyl)methyl]-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide
CID 6672029
(2S,4R)-4-cyclopentyl-N-[(4-fluorophenyl)methyl]-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide
CID 23902815
(2R,4R)-N-cyclobutyl-4-(4-fluorophenyl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide
CID 23818351
4-(1,3-benzodioxol-5-yl)-N-benzyl-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide
CID 3658083
(2S,4S)-N-[(4-fluorophenyl)methyl]-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide
CID 23930824
4-(1-benzofuran-3-yl)-N-benzyl-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide
CID 3479328
(2R,4R)-N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-2-(4-hydroxybutoxy)-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide
CID 6669542
(2S,4R)-N-[(4-fluorophenyl)methyl]-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-4-propan-2-yl-3,4-dihydro-2H-pyran-6-carboxamide
CID 6668818

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-[(4-fluorophenyl)methyl]-2-(4-hydroxybutoxy)-4-(4-methoxyphenyl)-3,4-dihydro-2H-pyran-6-carboxamide?
The IUPAC name of (2S,4S)-N-[(4-fluorophenyl)methyl]-2-(4-hydroxybutoxy)-4-(4-methoxyphenyl)-3,4-dihydro-2H-pyran-6-carboxamide (CID 23930846) is (2S,4S)-N-[(4-fluorophenyl)methyl]-2-(4-hydroxybutoxy)-4-(4-methoxyphenyl)-3,4-dihydro-2H-pyran-6-carboxamide.
What is the SMILES notation for (2S,4S)-N-[(4-fluorophenyl)methyl]-2-(4-hydroxybutoxy)-4-(4-methoxyphenyl)-3,4-dihydro-2H-pyran-6-carboxamide?
The canonical SMILES for (2S,4S)-N-[(4-fluorophenyl)methyl]-2-(4-hydroxybutoxy)-4-(4-methoxyphenyl)-3,4-dihydro-2H-pyran-6-carboxamide is COc1ccc([C@@H]2C=C(C(=O)NCc3ccc(F)cc3)O[C@H](OCCCCO)C2)cc1.
What is the InChIKey of (2S,4S)-N-[(4-fluorophenyl)methyl]-2-(4-hydroxybutoxy)-4-(4-methoxyphenyl)-3,4-dihydro-2H-pyran-6-carboxamide?
The InChIKey is OHBWUNFVVHVOMS-XXBNENTESA-N. The full InChI is InChI=1S/C24H28FNO5/c1-29-21-10-6-18(7-11-21)19-14-22(31-23(15-19)30-13-3-2-12-27)24(28)26-16-17-4-8-20(25)9-5-17/h4-11,14,19,23,27H,2-3,12-13,15-16H2,1H3,(H,26,28)/t19-,23+/m1/s1.
What are the key properties of (2S,4S)-N-[(4-fluorophenyl)methyl]-2-(4-hydroxybutoxy)-4-(4-methoxyphenyl)-3,4-dihydro-2H-pyran-6-carboxamide?
(2S,4S)-N-[(4-fluorophenyl)methyl]-2-(4-hydroxybutoxy)-4-(4-methoxyphenyl)-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 429.49 g/mol, XLogP of 3.65, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-N-[(4-fluorophenyl)methyl]-2-(4-hydroxybutoxy)-4-(4-methoxyphenyl)-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 23930846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).