(2S,4S)-N-cyclopropyl-2-(4-hydroxybutoxy)-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide

C20H24F3NO4 — CID 24746705

IUPAC(2S,4S)-N-cyclopropyl-2-(4-hydroxybutoxy)-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide
SMILESO=C(NC1CC1)C1=C[C@@H](c2ccc(C(F)(F)F)cc2)C[C@@H](OCCCCO)O1
InChIInChI=1S/C20H24F3NO4/c21-20(22,23)15-5-3-13(4-6-15)14-11-17(19(26)24-16-7-8-16)28-18(12-14)27-10-2-1-9-25/h3-6,11,14,16,18,25H,1-2,7-10,12H2,(H,24,26)/t14-,18+/m1/s1
InChIKeyYMYRABYOWCTMON-KDOFPFPSSA-N
MW399.41 g/mol
LogP3.49
Rot. Bonds8

About (2S,4S)-N-cyclopropyl-2-(4-hydroxybutoxy)-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide

(2S,4S)-N-cyclopropyl-2-(4-hydroxybutoxy)-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 24746705) has the molecular formula C20H24F3NO4 and a molecular weight of 399.41 g/mol. Its IUPAC name is (2S,4S)-N-cyclopropyl-2-(4-hydroxybutoxy)-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

Compound Name(2S,4S)-N-cyclopropyl-2-(4-hydroxybutoxy)-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide
PubChem CID24746705
Molecular FormulaC20H24F3NO4
Molecular Weight399.41 g/mol
Exact Mass399.17
IUPAC Name(2S,4S)-N-cyclopropyl-2-(4-hydroxybutoxy)-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide
SMILESO=C(NC1CC1)C1=C[C@@H](c2ccc(C(F)(F)F)cc2)C[C@@H](OCCCCO)O1
InChIInChI=1S/C20H24F3NO4/c21-20(22,23)15-5-3-13(4-6-15)14-11-17(19(26)24-16-7-8-16)28-18(12-14)27-10-2-1-9-25/h3-6,11,14,16,18,25H,1-2,7-10,12H2,(H,24,26)/t14-,18+/m1/s1
InChIKeyYMYRABYOWCTMON-KDOFPFPSSA-N
XLogP3.49
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.41
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R,4R)-N-cyclohexyl-2-(4-hydroxybutoxy)-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide
CID 23902716
(2R,4R)-2-(4-hydroxybutoxy)-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 24746680
(2R,4R)-N-cyclobutyl-4-(4-fluorophenyl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide
CID 23818351
(2S,4S)-2-(4-hydroxybutoxy)-N-phenyl-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide
CID 24746718
(2S,4S)-2-(4-hydroxybutoxy)-N-(2-phenylethyl)-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide
CID 23818436
(2R,4R)-N-[(4-fluorophenyl)methyl]-2-(4-hydroxybutoxy)-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide
CID 23902717
methyl 4-[(2S,4S)-6-(cyclopentylcarbamoyl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-4-yl]benzoate
CID 23818434
(2R,4R)-4-(4-ethynylphenyl)-2-(4-hydroxybutoxy)-N-methyl-3,4-dihydro-2H-pyran-6-carboxamide
CID 23818349
(2S,4S)-4-(4-ethynylphenyl)-2-(4-hydroxybutoxy)-N-methyl-3,4-dihydro-2H-pyran-6-carboxamide
CID 23902818
(2R,4R)-4-(4-fluorophenyl)-2-(4-hydroxybutoxy)-N-prop-2-ynyl-3,4-dihydro-2H-pyran-6-carboxamide
CID 23930764
(2S,4R)-N-cyclohexyl-4-cyclopropyl-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide
CID 23986452
(2S,4S)-4-(4-ethynylphenyl)-2-(4-hydroxybutoxy)-N-prop-2-ynyl-3,4-dihydro-2H-pyran-6-carboxamide
CID 23930850

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-cyclopropyl-2-(4-hydroxybutoxy)-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide?
The IUPAC name of (2S,4S)-N-cyclopropyl-2-(4-hydroxybutoxy)-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide (CID 24746705) is (2S,4S)-N-cyclopropyl-2-(4-hydroxybutoxy)-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide.
What is the SMILES notation for (2S,4S)-N-cyclopropyl-2-(4-hydroxybutoxy)-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide?
The canonical SMILES for (2S,4S)-N-cyclopropyl-2-(4-hydroxybutoxy)-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide is O=C(NC1CC1)C1=C[C@@H](c2ccc(C(F)(F)F)cc2)C[C@@H](OCCCCO)O1.
What is the InChIKey of (2S,4S)-N-cyclopropyl-2-(4-hydroxybutoxy)-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide?
The InChIKey is YMYRABYOWCTMON-KDOFPFPSSA-N. The full InChI is InChI=1S/C20H24F3NO4/c21-20(22,23)15-5-3-13(4-6-15)14-11-17(19(26)24-16-7-8-16)28-18(12-14)27-10-2-1-9-25/h3-6,11,14,16,18,25H,1-2,7-10,12H2,(H,24,26)/t14-,18+/m1/s1.
What are the key properties of (2S,4S)-N-cyclopropyl-2-(4-hydroxybutoxy)-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide?
(2S,4S)-N-cyclopropyl-2-(4-hydroxybutoxy)-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 399.41 g/mol, XLogP of 3.49, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-N-cyclopropyl-2-(4-hydroxybutoxy)-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 24746705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).