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

C29H25F3N4O3 — CID 58522902

IUPAC1-[(2S,4R)-4-[(2,4-difluorophenyl)methyl]-1-[2-(1,2,4-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)Cn1cncn1
InChIInChI=1S/C29H25F3N4O3/c30-22-5-9-25(10-6-22)39-24-7-1-19(2-8-24)13-28(37)27-12-20(11-21-3-4-23(31)14-26(21)32)15-36(27)29(38)16-35-18-33-17-34-35/h1-10,14,17-18,20,27H,11-13,15-16H2/t20-,27+/m1/s1
InChIKeyMCBLEVAGEMPJCW-HRFSGMKKSA-N
MW534.54 g/mol
LogP4.76
Rot. Bonds9

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

1-[(2S,4R)-4-[(2,4-difluorophenyl)methyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidin-2-yl]-2-[4-(4-fluorophenoxy)phenyl]ethanone (PubChem CID 58522902) 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-(1,2,4-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-(1,2,4-triazol-1-yl)acetyl]pyrrolidin-2-yl]-2-[4-(4-fluorophenoxy)phenyl]ethanone
PubChem CID58522902
Molecular FormulaC29H25F3N4O3
Molecular Weight534.54 g/mol
Exact Mass534.19
IUPAC Name1-[(2S,4R)-4-[(2,4-difluorophenyl)methyl]-1-[2-(1,2,4-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)Cn1cncn1
InChIInChI=1S/C29H25F3N4O3/c30-22-5-9-25(10-6-22)39-24-7-1-19(2-8-24)13-28(37)27-12-20(11-21-3-4-23(31)14-26(21)32)15-36(27)29(38)16-35-18-33-17-34-35/h1-10,14,17-18,20,27H,11-13,15-16H2/t20-,27+/m1/s1
InChIKeyMCBLEVAGEMPJCW-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

(2S,4S)-1-(2-(1H-1,2,4-triazol-1-yl)acetyl)-4-(4-fluorobenzyl)-N-(4-(4-fluorophenoxy)phenyl)pyrrolidine-2-carboxamide
CID 45377580
(2S,4R)-1-(2-(1H-1,2,4-triazol-1-yl)acetyl)-4-(4-fluorobenzyl)-N-(4-(4-fluorophenoxy)phenyl)pyrrolidine-2-carboxamide
CID 46190696
3-(4-Methoxyphenyl)-1-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one
CID 56826325
4-(4-Methoxyphenyl)-1-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]butan-1-one
CID 72142989
5-Amino-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-2-[(4-fluorophenyl)methyl]-6-(4-phenylmethoxyphenyl)hexan-1-one
CID 21023758
(2S,4R)-1-(2-(1H-1,2,4-triazol-1-yl)acetyl)-4-(3-fluorobenzyl)-N-(4-(4-fluorophenoxy)phenyl)pyrrolidine-2-carboxamide
CID 46191260
(2S,4R)-1-(2-(1H-1,2,4-triazol-1-yl)acetyl)-4-(2,4-difluorobenzyl)-N-(4-(4-fluorophenoxy)phenyl)pyrrolidine-2-carboxamide
CID 46191332
benzyl N-[(4S)-6-[4-(4-fluorophenoxy)phenyl]-5-oxo-4-[[2-(1,2,4-triazol-1-yl)acetyl]amino]hexyl]carbamate
CID 58522893
2-[4-(4-fluorophenoxy)phenyl]-1-[(2S,4S)-4-phenyl-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidin-2-yl]ethanone
CID 58522904
N-[(3S)-6-acetamido-1-[4-(4-fluorophenoxy)phenyl]-2-oxohexan-3-yl]-2-(1,2,4-triazol-1-yl)acetamide
CID 58522906
1-[(2S,4R)-1-[2-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]acetyl]-4-benzylpyrrolidin-2-yl]-2-[4-(4-fluorophenoxy)phenyl]ethanone
CID 58522914
2-[4-(4-fluorophenoxy)phenyl]-1-[(2S,4R)-1-[2-(1,2,4-triazol-1-yl)acetyl]-4-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-yl]ethanone
CID 58522922

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R)-4-[(2,4-difluorophenyl)methyl]-1-[2-(1,2,4-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-(1,2,4-triazol-1-yl)acetyl]pyrrolidin-2-yl]-2-[4-(4-fluorophenoxy)phenyl]ethanone (CID 58522902) is 1-[(2S,4R)-4-[(2,4-difluorophenyl)methyl]-1-[2-(1,2,4-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-(1,2,4-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-(1,2,4-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)Cn1cncn1.
What is the InChIKey of 1-[(2S,4R)-4-[(2,4-difluorophenyl)methyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidin-2-yl]-2-[4-(4-fluorophenoxy)phenyl]ethanone?
The InChIKey is MCBLEVAGEMPJCW-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)13-28(37)27-12-20(11-21-3-4-23(31)14-26(21)32)15-36(27)29(38)16-35-18-33-17-34-35/h1-10,14,17-18,20,27H,11-13,15-16H2/t20-,27+/m1/s1.
What are the key properties of 1-[(2S,4R)-4-[(2,4-difluorophenyl)methyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidin-2-yl]-2-[4-(4-fluorophenoxy)phenyl]ethanone?
1-[(2S,4R)-4-[(2,4-difluorophenyl)methyl]-1-[2-(1,2,4-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-(1,2,4-triazol-1-yl)acetyl]pyrrolidin-2-yl]-2-[4-(4-fluorophenoxy)phenyl]ethanone is sourced from PubChem (CID 58522902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).