(3S)-3-[[4-[2-fluoro-4-(4-hydroxyphenyl)phenyl]-5-oxo-1H-1,2,4-triazol-3-yl]methyl]pyrrolidine-1-carboxylic acid

C20H19FN4O4 — CID 71087414

IUPAC(3S)-3-[[4-[2-fluoro-4-(4-hydroxyphenyl)phenyl]-5-oxo-1H-1,2,4-triazol-3-yl]methyl]pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CC[C@@H](Cc2n[nH]c(=O)n2-c2ccc(-c3ccc(O)cc3)cc2F)C1
InChIInChI=1S/C20H19FN4O4/c21-16-10-14(13-1-4-15(26)5-2-13)3-6-17(16)25-18(22-23-19(25)27)9-12-7-8-24(11-12)20(28)29/h1-6,10,12,26H,7-9,11H2,(H,23,27)(H,28,29)/t12-/m0/s1
InChIKeyFFCGBFMHWHSNPK-LBPRGKRZSA-N
MW398.39 g/mol
LogP2.61
Rot. Bonds4

About (3S)-3-[[4-[2-fluoro-4-(4-hydroxyphenyl)phenyl]-5-oxo-1H-1,2,4-triazol-3-yl]methyl]pyrrolidine-1-carboxylic acid

(3S)-3-[[4-[2-fluoro-4-(4-hydroxyphenyl)phenyl]-5-oxo-1H-1,2,4-triazol-3-yl]methyl]pyrrolidine-1-carboxylic acid (PubChem CID 71087414) has the molecular formula C20H19FN4O4 and a molecular weight of 398.39 g/mol. Its IUPAC name is (3S)-3-[[4-[2-fluoro-4-(4-hydroxyphenyl)phenyl]-5-oxo-1H-1,2,4-triazol-3-yl]methyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-[[4-[2-fluoro-4-(4-hydroxyphenyl)phenyl]-5-oxo-1H-1,2,4-triazol-3-yl]methyl]pyrrolidine-1-carboxylic acid
PubChem CID71087414
Molecular FormulaC20H19FN4O4
Molecular Weight398.39 g/mol
Exact Mass398.14
IUPAC Name(3S)-3-[[4-[2-fluoro-4-(4-hydroxyphenyl)phenyl]-5-oxo-1H-1,2,4-triazol-3-yl]methyl]pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CC[C@@H](Cc2n[nH]c(=O)n2-c2ccc(-c3ccc(O)cc3)cc2F)C1
InChIInChI=1S/C20H19FN4O4/c21-16-10-14(13-1-4-15(26)5-2-13)3-6-17(16)25-18(22-23-19(25)27)9-12-7-8-24(11-12)20(28)29/h1-6,10,12,26H,7-9,11H2,(H,23,27)(H,28,29)/t12-/m0/s1
InChIKeyFFCGBFMHWHSNPK-LBPRGKRZSA-N
XLogP2.61
TPSA111.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.39
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[4-[2-fluoro-4-(4-hydroxyphenyl)phenyl]-5-oxo-1H-1,2,4-triazol-3-yl]methyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (3S)-3-[[4-[2-fluoro-4-(4-hydroxyphenyl)phenyl]-5-oxo-1H-1,2,4-triazol-3-yl]methyl]pyrrolidine-1-carboxylic acid (CID 71087414) is (3S)-3-[[4-[2-fluoro-4-(4-hydroxyphenyl)phenyl]-5-oxo-1H-1,2,4-triazol-3-yl]methyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (3S)-3-[[4-[2-fluoro-4-(4-hydroxyphenyl)phenyl]-5-oxo-1H-1,2,4-triazol-3-yl]methyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (3S)-3-[[4-[2-fluoro-4-(4-hydroxyphenyl)phenyl]-5-oxo-1H-1,2,4-triazol-3-yl]methyl]pyrrolidine-1-carboxylic acid is O=C(O)N1CC[C@@H](Cc2n[nH]c(=O)n2-c2ccc(-c3ccc(O)cc3)cc2F)C1.
What is the InChIKey of (3S)-3-[[4-[2-fluoro-4-(4-hydroxyphenyl)phenyl]-5-oxo-1H-1,2,4-triazol-3-yl]methyl]pyrrolidine-1-carboxylic acid?
The InChIKey is FFCGBFMHWHSNPK-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H19FN4O4/c21-16-10-14(13-1-4-15(26)5-2-13)3-6-17(16)25-18(22-23-19(25)27)9-12-7-8-24(11-12)20(28)29/h1-6,10,12,26H,7-9,11H2,(H,23,27)(H,28,29)/t12-/m0/s1.
What are the key properties of (3S)-3-[[4-[2-fluoro-4-(4-hydroxyphenyl)phenyl]-5-oxo-1H-1,2,4-triazol-3-yl]methyl]pyrrolidine-1-carboxylic acid?
(3S)-3-[[4-[2-fluoro-4-(4-hydroxyphenyl)phenyl]-5-oxo-1H-1,2,4-triazol-3-yl]methyl]pyrrolidine-1-carboxylic acid has a molecular weight of 398.39 g/mol, XLogP of 2.61, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[4-[2-fluoro-4-(4-hydroxyphenyl)phenyl]-5-oxo-1H-1,2,4-triazol-3-yl]methyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 71087414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).