1-[(2S,4R)-4-[(2,4-difluorophenyl)methyl]-1-[2-(triazol-1-yl)acetyl]pyrrolidin-2-yl]-2-[4-(4-fluorophenoxy)phenyl]ethanone

C29H25F3N4O3 — CID 58522895

IUPAC1-[(2S,4R)-4-[(2,4-difluorophenyl)methyl]-1-[2-(triazol-1-yl)acetyl]pyrrolidin-2-yl]-2-[4-(4-fluorophenoxy)phenyl]ethanone
SMILESO=C(Cc1ccc(Oc2ccc(F)cc2)cc1)[C@@H]1C[C@@H](Cc2ccc(F)cc2F)CN1C(=O)Cn1ccnn1
InChIInChI=1S/C29H25F3N4O3/c30-22-5-9-25(10-6-22)39-24-7-1-19(2-8-24)15-28(37)27-14-20(13-21-3-4-23(31)16-26(21)32)17-36(27)29(38)18-35-12-11-33-34-35/h1-12,16,20,27H,13-15,17-18H2/t20-,27+/m1/s1
InChIKeyZOXXEWBPIGMPKI-HRFSGMKKSA-N
MW534.54 g/mol
LogP4.76
Rot. Bonds9

About 1-[(2S,4R)-4-[(2,4-difluorophenyl)methyl]-1-[2-(triazol-1-yl)acetyl]pyrrolidin-2-yl]-2-[4-(4-fluorophenoxy)phenyl]ethanone

1-[(2S,4R)-4-[(2,4-difluorophenyl)methyl]-1-[2-(triazol-1-yl)acetyl]pyrrolidin-2-yl]-2-[4-(4-fluorophenoxy)phenyl]ethanone (PubChem CID 58522895) has the molecular formula C29H25F3N4O3 and a molecular weight of 534.54 g/mol. Its IUPAC name is 1-[(2S,4R)-4-[(2,4-difluorophenyl)methyl]-1-[2-(triazol-1-yl)acetyl]pyrrolidin-2-yl]-2-[4-(4-fluorophenoxy)phenyl]ethanone.

Molecular Properties

Compound Name1-[(2S,4R)-4-[(2,4-difluorophenyl)methyl]-1-[2-(triazol-1-yl)acetyl]pyrrolidin-2-yl]-2-[4-(4-fluorophenoxy)phenyl]ethanone
PubChem CID58522895
Molecular FormulaC29H25F3N4O3
Molecular Weight534.54 g/mol
Exact Mass534.19
IUPAC Name1-[(2S,4R)-4-[(2,4-difluorophenyl)methyl]-1-[2-(triazol-1-yl)acetyl]pyrrolidin-2-yl]-2-[4-(4-fluorophenoxy)phenyl]ethanone
SMILESO=C(Cc1ccc(Oc2ccc(F)cc2)cc1)[C@@H]1C[C@@H](Cc2ccc(F)cc2F)CN1C(=O)Cn1ccnn1
InChIInChI=1S/C29H25F3N4O3/c30-22-5-9-25(10-6-22)39-24-7-1-19(2-8-24)15-28(37)27-14-20(13-21-3-4-23(31)16-26(21)32)17-36(27)29(38)18-35-12-11-33-34-35/h1-12,16,20,27H,13-15,17-18H2/t20-,27+/m1/s1
InChIKeyZOXXEWBPIGMPKI-HRFSGMKKSA-N
XLogP4.76
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.54
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(4-fluorophenoxy)phenyl]-1-[(2S,4R)-4-[(3-fluorophenyl)methyl]-1-[2-(triazol-2-yl)acetyl]pyrrolidin-2-yl]ethanone
CID 58523176
N-[4-(4-fluorophenoxy)phenyl]-4-[2-(2-fluoro-4-prop-2-enylphenyl)ethyl]-1-[2-(triazol-1-yl)acetyl]pyrrolidine-2-carboxamide
CID 90961892
1-[(2S,4R)-4-benzyl-1-(2-phenylacetyl)pyrrolidin-2-yl]-2-[4-(4-fluorophenoxy)phenyl]ethanone
CID 58522977
1-[(2S,4R)-4-benzyl-1-(2-pyridin-4-ylsulfanylacetyl)pyrrolidin-2-yl]-2-[4-(4-fluorophenoxy)phenyl]ethanone
CID 58523168
1-[(2S,4R)-4-benzyl-2-[2-[4-(4-fluorophenoxy)phenyl]acetyl]pyrrolidin-1-yl]pentane-1,4-dione
CID 58522981
N-[4-(4-fluoro-3-methylphenoxy)phenyl]-4-[(4-fluorophenyl)methyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide
CID 67378924
(2S,4R)-4-[(2-chlorophenyl)methyl]-N-[4-(4-fluorophenoxy)phenyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide
CID 46191259
(2S,4R)-4-benzyl-N-[4-(4-fluorophenoxy)phenyl]-1-[2-(1H-indol-3-yl)acetyl]pyrrolidine-2-carboxamide
CID 67009450
(2S,4R)-1-[2-(1,2-dihydrotriazol-3-yl)acetyl]-N-[4-(4-fluorophenoxy)phenyl]-4-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 70897033
methyl 4-hydroxy-1-[2-(triazol-1-yl)acetyl]pyrrolidine-2-carboxylate
CID 112632463
1-[4-[(2,6-difluoro-4-prop-2-ynylphenyl)methyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidin-2-yl]propan-1-one
CID 91281736
1-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-(triazol-1-yl)ethanone
CID 115348314

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R)-4-[(2,4-difluorophenyl)methyl]-1-[2-(triazol-1-yl)acetyl]pyrrolidin-2-yl]-2-[4-(4-fluorophenoxy)phenyl]ethanone?
The IUPAC name of 1-[(2S,4R)-4-[(2,4-difluorophenyl)methyl]-1-[2-(triazol-1-yl)acetyl]pyrrolidin-2-yl]-2-[4-(4-fluorophenoxy)phenyl]ethanone (CID 58522895) is 1-[(2S,4R)-4-[(2,4-difluorophenyl)methyl]-1-[2-(triazol-1-yl)acetyl]pyrrolidin-2-yl]-2-[4-(4-fluorophenoxy)phenyl]ethanone.
What is the SMILES notation for 1-[(2S,4R)-4-[(2,4-difluorophenyl)methyl]-1-[2-(triazol-1-yl)acetyl]pyrrolidin-2-yl]-2-[4-(4-fluorophenoxy)phenyl]ethanone?
The canonical SMILES for 1-[(2S,4R)-4-[(2,4-difluorophenyl)methyl]-1-[2-(triazol-1-yl)acetyl]pyrrolidin-2-yl]-2-[4-(4-fluorophenoxy)phenyl]ethanone is O=C(Cc1ccc(Oc2ccc(F)cc2)cc1)[C@@H]1C[C@@H](Cc2ccc(F)cc2F)CN1C(=O)Cn1ccnn1.
What is the InChIKey of 1-[(2S,4R)-4-[(2,4-difluorophenyl)methyl]-1-[2-(triazol-1-yl)acetyl]pyrrolidin-2-yl]-2-[4-(4-fluorophenoxy)phenyl]ethanone?
The InChIKey is ZOXXEWBPIGMPKI-HRFSGMKKSA-N. The full InChI is InChI=1S/C29H25F3N4O3/c30-22-5-9-25(10-6-22)39-24-7-1-19(2-8-24)15-28(37)27-14-20(13-21-3-4-23(31)16-26(21)32)17-36(27)29(38)18-35-12-11-33-34-35/h1-12,16,20,27H,13-15,17-18H2/t20-,27+/m1/s1.
What are the key properties of 1-[(2S,4R)-4-[(2,4-difluorophenyl)methyl]-1-[2-(triazol-1-yl)acetyl]pyrrolidin-2-yl]-2-[4-(4-fluorophenoxy)phenyl]ethanone?
1-[(2S,4R)-4-[(2,4-difluorophenyl)methyl]-1-[2-(triazol-1-yl)acetyl]pyrrolidin-2-yl]-2-[4-(4-fluorophenoxy)phenyl]ethanone has a molecular weight of 534.54 g/mol, XLogP of 4.76, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4R)-4-[(2,4-difluorophenyl)methyl]-1-[2-(triazol-1-yl)acetyl]pyrrolidin-2-yl]-2-[4-(4-fluorophenoxy)phenyl]ethanone is sourced from PubChem (CID 58522895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).