3-[[(3S)-1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]methyl]-4-[2-fluoro-4-(4-methoxyphenyl)phenyl]-1H-1,2,4-triazol-5-one

C25H29FN4O3 — CID 67354839

IUPAC3-[[(3S)-1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]methyl]-4-[2-fluoro-4-(4-methoxyphenyl)phenyl]-1H-1,2,4-triazol-5-one
SMILESCOc1ccc(-c2ccc(-n3c(C[C@@H]4CCN(C(=O)C(C)(C)C)C4)n[nH]c3=O)c(F)c2)cc1
InChIInChI=1S/C25H29FN4O3/c1-25(2,3)23(31)29-12-11-16(15-29)13-22-27-28-24(32)30(22)21-10-7-18(14-20(21)26)17-5-8-19(33-4)9-6-17/h5-10,14,16H,11-13,15H2,1-4H3,(H,28,32)/t16-/m0/s1
InChIKeyQPYXZUQTXIXHOB-INIZCTEOSA-N
MW452.53 g/mol
LogP3.81
Rot. Bonds5

About 3-[[(3S)-1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]methyl]-4-[2-fluoro-4-(4-methoxyphenyl)phenyl]-1H-1,2,4-triazol-5-one

3-[[(3S)-1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]methyl]-4-[2-fluoro-4-(4-methoxyphenyl)phenyl]-1H-1,2,4-triazol-5-one (PubChem CID 67354839) has the molecular formula C25H29FN4O3 and a molecular weight of 452.53 g/mol. Its IUPAC name is 3-[[(3S)-1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]methyl]-4-[2-fluoro-4-(4-methoxyphenyl)phenyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[[(3S)-1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]methyl]-4-[2-fluoro-4-(4-methoxyphenyl)phenyl]-1H-1,2,4-triazol-5-one
PubChem CID67354839
Molecular FormulaC25H29FN4O3
Molecular Weight452.53 g/mol
Exact Mass452.22
IUPAC Name3-[[(3S)-1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]methyl]-4-[2-fluoro-4-(4-methoxyphenyl)phenyl]-1H-1,2,4-triazol-5-one
SMILESCOc1ccc(-c2ccc(-n3c(C[C@@H]4CCN(C(=O)C(C)(C)C)C4)n[nH]c3=O)c(F)c2)cc1
InChIInChI=1S/C25H29FN4O3/c1-25(2,3)23(31)29-12-11-16(15-29)13-22-27-28-24(32)30(22)21-10-7-18(14-20(21)26)17-5-8-19(33-4)9-6-17/h5-10,14,16H,11-13,15H2,1-4H3,(H,28,32)/t16-/m0/s1
InChIKeyQPYXZUQTXIXHOB-INIZCTEOSA-N
XLogP3.81
TPSA80.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.53
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[(3S)-1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]methyl]-4-[2-fluoro-4-(4-methoxyphenyl)phenyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[[(3S)-1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]methyl]-4-[2-fluoro-4-(4-methoxyphenyl)phenyl]-1H-1,2,4-triazol-5-one (CID 67354839) is 3-[[(3S)-1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]methyl]-4-[2-fluoro-4-(4-methoxyphenyl)phenyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[[(3S)-1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]methyl]-4-[2-fluoro-4-(4-methoxyphenyl)phenyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[[(3S)-1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]methyl]-4-[2-fluoro-4-(4-methoxyphenyl)phenyl]-1H-1,2,4-triazol-5-one is COc1ccc(-c2ccc(-n3c(C[C@@H]4CCN(C(=O)C(C)(C)C)C4)n[nH]c3=O)c(F)c2)cc1.
What is the InChIKey of 3-[[(3S)-1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]methyl]-4-[2-fluoro-4-(4-methoxyphenyl)phenyl]-1H-1,2,4-triazol-5-one?
The InChIKey is QPYXZUQTXIXHOB-INIZCTEOSA-N. The full InChI is InChI=1S/C25H29FN4O3/c1-25(2,3)23(31)29-12-11-16(15-29)13-22-27-28-24(32)30(22)21-10-7-18(14-20(21)26)17-5-8-19(33-4)9-6-17/h5-10,14,16H,11-13,15H2,1-4H3,(H,28,32)/t16-/m0/s1.
What are the key properties of 3-[[(3S)-1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]methyl]-4-[2-fluoro-4-(4-methoxyphenyl)phenyl]-1H-1,2,4-triazol-5-one?
3-[[(3S)-1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]methyl]-4-[2-fluoro-4-(4-methoxyphenyl)phenyl]-1H-1,2,4-triazol-5-one has a molecular weight of 452.53 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3S)-1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]methyl]-4-[2-fluoro-4-(4-methoxyphenyl)phenyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 67354839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).