(2S,3R,4R)-2-ethoxy-N-[(1S)-1-(4-fluorophenyl)ethyl]-3-(3-hydroxypropyl)-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide

C25H30FNO4 — CID 6672004

IUPAC(2S,3R,4R)-2-ethoxy-N-[(1S)-1-(4-fluorophenyl)ethyl]-3-(3-hydroxypropyl)-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCCO[C@H]1OC(C(=O)N[C@@H](C)c2ccc(F)cc2)=C[C@@H](c2ccccc2)[C@H]1CCCO
InChIInChI=1S/C25H30FNO4/c1-3-30-25-21(10-7-15-28)22(19-8-5-4-6-9-19)16-23(31-25)24(29)27-17(2)18-11-13-20(26)14-12-18/h4-6,8-9,11-14,16-17,21-22,25,28H,3,7,10,15H2,1-2H3,(H,27,29)/t17-,21+,22-,25-/m0/s1
InChIKeyPLQDCFAMYFQJCY-JBLZDJPZSA-N
MW427.52 g/mol
LogP4.45
Rot. Bonds9

About (2S,3R,4R)-2-ethoxy-N-[(1S)-1-(4-fluorophenyl)ethyl]-3-(3-hydroxypropyl)-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide

(2S,3R,4R)-2-ethoxy-N-[(1S)-1-(4-fluorophenyl)ethyl]-3-(3-hydroxypropyl)-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 6672004) has the molecular formula C25H30FNO4 and a molecular weight of 427.52 g/mol. Its IUPAC name is (2S,3R,4R)-2-ethoxy-N-[(1S)-1-(4-fluorophenyl)ethyl]-3-(3-hydroxypropyl)-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

Compound Name(2S,3R,4R)-2-ethoxy-N-[(1S)-1-(4-fluorophenyl)ethyl]-3-(3-hydroxypropyl)-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide
PubChem CID6672004
Molecular FormulaC25H30FNO4
Molecular Weight427.52 g/mol
Exact Mass427.22
IUPAC Name(2S,3R,4R)-2-ethoxy-N-[(1S)-1-(4-fluorophenyl)ethyl]-3-(3-hydroxypropyl)-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCCO[C@H]1OC(C(=O)N[C@@H](C)c2ccc(F)cc2)=C[C@@H](c2ccccc2)[C@H]1CCCO
InChIInChI=1S/C25H30FNO4/c1-3-30-25-21(10-7-15-28)22(19-8-5-4-6-9-19)16-23(31-25)24(29)27-17(2)18-11-13-20(26)14-12-18/h4-6,8-9,11-14,16-17,21-22,25,28H,3,7,10,15H2,1-2H3,(H,27,29)/t17-,21+,22-,25-/m0/s1
InChIKeyPLQDCFAMYFQJCY-JBLZDJPZSA-N
XLogP4.45
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.52
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3R,4R)-2-ethoxy-N-[(1S)-1-(4-fluorophenyl)ethyl]-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide
CID 6672003
(2S,3R,4R)-N-benzyl-4-(4-chlorophenyl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide
CID 23847145
[(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
(2R,3S,4S)-2-ethoxy-3-(3-hydroxypropyl)-N-methyl-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide
CID 23847076
(2R,3S,4S)-N-cyclobutyl-2-ethoxy-3-(3-hydroxypropyl)-4-(4-methoxyphenyl)-3,4-dihydro-2H-pyran-6-carboxamide
CID 23760624
4-(1-acetylindol-3-yl)-2-ethoxy-3-(3-hydroxypropyl)-N-(2-methoxyethyl)-3,4-dihydro-2H-pyran-6-carboxamide
CID 4522729
methyl 4-[(2R,3S,4S)-6-[cyclohexyl(methyl)carbamoyl]-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-4-yl]benzoate
CID 6671740
azocan-1-yl-[(2S,3R,4R)-2-ethoxy-3-(3-hydroxypropyl)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-yl]methanone
CID 6669251
(2R,3S,4S)-N-(1H-benzimidazol-2-ylmethyl)-2-ethoxy-4-(9H-fluoren-1-yl)-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide
CID 6671725
(2R,3R,4S)-2-ethoxy-3-(3-hydroxypropyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide
CID 6671123
N-[(1R)-1-(4-fluorophenyl)ethyl]-4-hydroxybutanamide
CID 81349027
N'-[(1R)-1-(4-fluorophenyl)ethyl]-N-[(1R)-1-phenylethyl]oxamide
CID 30405081

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R)-2-ethoxy-N-[(1S)-1-(4-fluorophenyl)ethyl]-3-(3-hydroxypropyl)-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide?
The IUPAC name of (2S,3R,4R)-2-ethoxy-N-[(1S)-1-(4-fluorophenyl)ethyl]-3-(3-hydroxypropyl)-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide (CID 6672004) is (2S,3R,4R)-2-ethoxy-N-[(1S)-1-(4-fluorophenyl)ethyl]-3-(3-hydroxypropyl)-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide.
What is the SMILES notation for (2S,3R,4R)-2-ethoxy-N-[(1S)-1-(4-fluorophenyl)ethyl]-3-(3-hydroxypropyl)-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide?
The canonical SMILES for (2S,3R,4R)-2-ethoxy-N-[(1S)-1-(4-fluorophenyl)ethyl]-3-(3-hydroxypropyl)-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide is CCO[C@H]1OC(C(=O)N[C@@H](C)c2ccc(F)cc2)=C[C@@H](c2ccccc2)[C@H]1CCCO.
What is the InChIKey of (2S,3R,4R)-2-ethoxy-N-[(1S)-1-(4-fluorophenyl)ethyl]-3-(3-hydroxypropyl)-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide?
The InChIKey is PLQDCFAMYFQJCY-JBLZDJPZSA-N. The full InChI is InChI=1S/C25H30FNO4/c1-3-30-25-21(10-7-15-28)22(19-8-5-4-6-9-19)16-23(31-25)24(29)27-17(2)18-11-13-20(26)14-12-18/h4-6,8-9,11-14,16-17,21-22,25,28H,3,7,10,15H2,1-2H3,(H,27,29)/t17-,21+,22-,25-/m0/s1.
What are the key properties of (2S,3R,4R)-2-ethoxy-N-[(1S)-1-(4-fluorophenyl)ethyl]-3-(3-hydroxypropyl)-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide?
(2S,3R,4R)-2-ethoxy-N-[(1S)-1-(4-fluorophenyl)ethyl]-3-(3-hydroxypropyl)-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 427.52 g/mol, XLogP of 4.45, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R)-2-ethoxy-N-[(1S)-1-(4-fluorophenyl)ethyl]-3-(3-hydroxypropyl)-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 6672004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).