[(2R,3S,4S)-2-ethoxy-4-(4-fluorophenyl)-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]-(4-methylpiperazin-1-yl)methanone

C22H31FN2O4 — CID 23818507

IUPAC[(2R,3S,4S)-2-ethoxy-4-(4-fluorophenyl)-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCCO[C@@H]1OC(C(=O)N2CCN(C)CC2)=C[C@H](c2ccc(F)cc2)[C@@H]1CCCO
InChIInChI=1S/C22H31FN2O4/c1-3-28-22-18(5-4-14-26)19(16-6-8-17(23)9-7-16)15-20(29-22)21(27)25-12-10-24(2)11-13-25/h6-9,15,18-19,22,26H,3-5,10-14H2,1-2H3/t18-,19+,22+/m0/s1
InChIKeySUCYOKWZOYIFPF-NNMXDRDESA-N
MW406.50 g/mol
LogP2.35
Rot. Bonds7

About [(2R,3S,4S)-2-ethoxy-4-(4-fluorophenyl)-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]-(4-methylpiperazin-1-yl)methanone

[(2R,3S,4S)-2-ethoxy-4-(4-fluorophenyl)-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 23818507) has the molecular formula C22H31FN2O4 and a molecular weight of 406.50 g/mol. Its IUPAC name is [(2R,3S,4S)-2-ethoxy-4-(4-fluorophenyl)-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[(2R,3S,4S)-2-ethoxy-4-(4-fluorophenyl)-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID23818507
Molecular FormulaC22H31FN2O4
Molecular Weight406.50 g/mol
Exact Mass406.23
IUPAC Name[(2R,3S,4S)-2-ethoxy-4-(4-fluorophenyl)-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCCO[C@@H]1OC(C(=O)N2CCN(C)CC2)=C[C@H](c2ccc(F)cc2)[C@@H]1CCCO
InChIInChI=1S/C22H31FN2O4/c1-3-28-22-18(5-4-14-26)19(16-6-8-17(23)9-7-16)15-20(29-22)21(27)25-12-10-24(2)11-13-25/h6-9,15,18-19,22,26H,3-5,10-14H2,1-2H3/t18-,19+,22+/m0/s1
InChIKeySUCYOKWZOYIFPF-NNMXDRDESA-N
XLogP2.35
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.50
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S)-2-ethoxy-4-(4-fluorophenyl)-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [(2R,3S,4S)-2-ethoxy-4-(4-fluorophenyl)-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]-(4-methylpiperazin-1-yl)methanone (CID 23818507) is [(2R,3S,4S)-2-ethoxy-4-(4-fluorophenyl)-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [(2R,3S,4S)-2-ethoxy-4-(4-fluorophenyl)-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [(2R,3S,4S)-2-ethoxy-4-(4-fluorophenyl)-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]-(4-methylpiperazin-1-yl)methanone is CCO[C@@H]1OC(C(=O)N2CCN(C)CC2)=C[C@H](c2ccc(F)cc2)[C@@H]1CCCO.
What is the InChIKey of [(2R,3S,4S)-2-ethoxy-4-(4-fluorophenyl)-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is SUCYOKWZOYIFPF-NNMXDRDESA-N. The full InChI is InChI=1S/C22H31FN2O4/c1-3-28-22-18(5-4-14-26)19(16-6-8-17(23)9-7-16)15-20(29-22)21(27)25-12-10-24(2)11-13-25/h6-9,15,18-19,22,26H,3-5,10-14H2,1-2H3/t18-,19+,22+/m0/s1.
What are the key properties of [(2R,3S,4S)-2-ethoxy-4-(4-fluorophenyl)-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]-(4-methylpiperazin-1-yl)methanone?
[(2R,3S,4S)-2-ethoxy-4-(4-fluorophenyl)-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 406.50 g/mol, XLogP of 2.35, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S)-2-ethoxy-4-(4-fluorophenyl)-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 23818507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).