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

C22H30FNO4 — CID 23902815

IUPAC(2S,4R)-4-cyclopentyl-N-[(4-fluorophenyl)methyl]-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide
SMILESO=C(NCc1ccc(F)cc1)C1=C[C@@H](C2CCCC2)C[C@@H](OCCCCO)O1
InChIInChI=1S/C22H30FNO4/c23-19-9-7-16(8-10-19)15-24-22(26)20-13-18(17-5-1-2-6-17)14-21(28-20)27-12-4-3-11-25/h7-10,13,17-18,21,25H,1-6,11-12,14-15H2,(H,24,26)/t18-,21+/m1/s1
InChIKeyDJYYMEOYSMTQKI-NQIIRXRSSA-N
MW391.48 g/mol
LogP3.67
Rot. Bonds9

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

(2S,4R)-4-cyclopentyl-N-[(4-fluorophenyl)methyl]-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 23902815) has the molecular formula C22H30FNO4 and a molecular weight of 391.48 g/mol. Its IUPAC name is (2S,4R)-4-cyclopentyl-N-[(4-fluorophenyl)methyl]-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-cyclopentyl-N-[(4-fluorophenyl)methyl]-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide
PubChem CID23902815
Molecular FormulaC22H30FNO4
Molecular Weight391.48 g/mol
Exact Mass391.22
IUPAC Name(2S,4R)-4-cyclopentyl-N-[(4-fluorophenyl)methyl]-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide
SMILESO=C(NCc1ccc(F)cc1)C1=C[C@@H](C2CCCC2)C[C@@H](OCCCCO)O1
InChIInChI=1S/C22H30FNO4/c23-19-9-7-16(8-10-19)15-24-22(26)20-13-18(17-5-1-2-6-17)14-21(28-20)27-12-4-3-11-25/h7-10,13,17-18,21,25H,1-6,11-12,14-15H2,(H,24,26)/t18-,21+/m1/s1
InChIKeyDJYYMEOYSMTQKI-NQIIRXRSSA-N
XLogP3.67
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 53.67
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

(2S,4R)-4-cyclopentyl-2-(4-hydroxybutoxy)-N-(2-methoxyethyl)-3,4-dihydro-2H-pyran-6-carboxamide
CID 23847009
(2S,4S)-N-[(4-fluorophenyl)methyl]-2-(4-hydroxybutoxy)-4-(4-methoxyphenyl)-3,4-dihydro-2H-pyran-6-carboxamide
CID 23930846
(2R,4R)-N-[(4-fluorophenyl)methyl]-2-(4-hydroxybutoxy)-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide
CID 23902717
(2S,4R)-4-cyclopropyl-N-(cyclopropylmethyl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide
CID 23902811
(2S,4R)-4-cyclobutyl-N-[(4-fluorophenyl)methyl]-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide
CID 23760529
(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-[(4-iodophenyl)methyl]-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide
CID 6672029
(2R,4R)-4-(4-fluorophenyl)-2-(4-hydroxybutoxy)-N-prop-2-ynyl-3,4-dihydro-2H-pyran-6-carboxamide
CID 23930764
4-(1-benzofuran-3-yl)-N-benzyl-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide
CID 3479328
(2S,4R)-4-cyclopropyl-2-(4-hydroxybutoxy)-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide
CID 23846998
(2S,4R)-4-cyclobutyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-N-prop-2-ynyl-3,4-dihydro-2H-pyran-6-carboxamide
CID 23874911
(2R,4S)-4-cyclobutyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-N-prop-2-ynyl-3,4-dihydro-2H-pyran-6-carboxamide
CID 23902680

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-cyclopentyl-N-[(4-fluorophenyl)methyl]-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide?
The IUPAC name of (2S,4R)-4-cyclopentyl-N-[(4-fluorophenyl)methyl]-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide (CID 23902815) is (2S,4R)-4-cyclopentyl-N-[(4-fluorophenyl)methyl]-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide.
What is the SMILES notation for (2S,4R)-4-cyclopentyl-N-[(4-fluorophenyl)methyl]-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide?
The canonical SMILES for (2S,4R)-4-cyclopentyl-N-[(4-fluorophenyl)methyl]-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide is O=C(NCc1ccc(F)cc1)C1=C[C@@H](C2CCCC2)C[C@@H](OCCCCO)O1.
What is the InChIKey of (2S,4R)-4-cyclopentyl-N-[(4-fluorophenyl)methyl]-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide?
The InChIKey is DJYYMEOYSMTQKI-NQIIRXRSSA-N. The full InChI is InChI=1S/C22H30FNO4/c23-19-9-7-16(8-10-19)15-24-22(26)20-13-18(17-5-1-2-6-17)14-21(28-20)27-12-4-3-11-25/h7-10,13,17-18,21,25H,1-6,11-12,14-15H2,(H,24,26)/t18-,21+/m1/s1.
What are the key properties of (2S,4R)-4-cyclopentyl-N-[(4-fluorophenyl)methyl]-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide?
(2S,4R)-4-cyclopentyl-N-[(4-fluorophenyl)methyl]-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 391.48 g/mol, XLogP of 3.67, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-cyclopentyl-N-[(4-fluorophenyl)methyl]-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 23902815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).