4-[2-[(3R,4S)-3-fluoro-1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidin-4-yl]acetyl]-2-methylbenzonitrile

C26H27FN2O4 — CID 118459914

IUPAC4-[2-[(3R,4S)-3-fluoro-1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidin-4-yl]acetyl]-2-methylbenzonitrile
SMILESCc1cc(C(=O)C[C@@H]2CCN(C[C@H](O)c3ccc4c(c3C)COC4=O)C[C@@H]2F)ccc1C#N
InChIInChI=1S/C26H27FN2O4/c1-15-9-18(3-4-19(15)11-28)24(30)10-17-7-8-29(12-23(17)27)13-25(31)20-5-6-21-22(16(20)2)14-33-26(21)32/h3-6,9,17,23,25,31H,7-8,10,12-14H2,1-2H3/t17-,23-,25-/m0/s1
InChIKeyKMEKHSLLDFZFQN-XPEQFSOGSA-N
MW450.51 g/mol
LogP3.81
Rot. Bonds6

About 4-[2-[(3R,4S)-3-fluoro-1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidin-4-yl]acetyl]-2-methylbenzonitrile

4-[2-[(3R,4S)-3-fluoro-1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidin-4-yl]acetyl]-2-methylbenzonitrile (PubChem CID 118459914) has the molecular formula C26H27FN2O4 and a molecular weight of 450.51 g/mol. Its IUPAC name is 4-[2-[(3R,4S)-3-fluoro-1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidin-4-yl]acetyl]-2-methylbenzonitrile.

Molecular Properties

Compound Name4-[2-[(3R,4S)-3-fluoro-1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidin-4-yl]acetyl]-2-methylbenzonitrile
PubChem CID118459914
Molecular FormulaC26H27FN2O4
Molecular Weight450.51 g/mol
Exact Mass450.20
IUPAC Name4-[2-[(3R,4S)-3-fluoro-1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidin-4-yl]acetyl]-2-methylbenzonitrile
SMILESCc1cc(C(=O)C[C@@H]2CCN(C[C@H](O)c3ccc4c(c3C)COC4=O)C[C@@H]2F)ccc1C#N
InChIInChI=1S/C26H27FN2O4/c1-15-9-18(3-4-19(15)11-28)24(30)10-17-7-8-29(12-23(17)27)13-25(31)20-5-6-21-22(16(20)2)14-33-26(21)32/h3-6,9,17,23,25,31H,7-8,10,12-14H2,1-2H3/t17-,23-,25-/m0/s1
InChIKeyKMEKHSLLDFZFQN-XPEQFSOGSA-N
XLogP3.81
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.51
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3R,4S)-3-fluoro-1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidin-4-yl]acetyl]-2-methylbenzonitrile?
The IUPAC name of 4-[2-[(3R,4S)-3-fluoro-1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidin-4-yl]acetyl]-2-methylbenzonitrile (CID 118459914) is 4-[2-[(3R,4S)-3-fluoro-1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidin-4-yl]acetyl]-2-methylbenzonitrile.
What is the SMILES notation for 4-[2-[(3R,4S)-3-fluoro-1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidin-4-yl]acetyl]-2-methylbenzonitrile?
The canonical SMILES for 4-[2-[(3R,4S)-3-fluoro-1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidin-4-yl]acetyl]-2-methylbenzonitrile is Cc1cc(C(=O)C[C@@H]2CCN(C[C@H](O)c3ccc4c(c3C)COC4=O)C[C@@H]2F)ccc1C#N.
What is the InChIKey of 4-[2-[(3R,4S)-3-fluoro-1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidin-4-yl]acetyl]-2-methylbenzonitrile?
The InChIKey is KMEKHSLLDFZFQN-XPEQFSOGSA-N. The full InChI is InChI=1S/C26H27FN2O4/c1-15-9-18(3-4-19(15)11-28)24(30)10-17-7-8-29(12-23(17)27)13-25(31)20-5-6-21-22(16(20)2)14-33-26(21)32/h3-6,9,17,23,25,31H,7-8,10,12-14H2,1-2H3/t17-,23-,25-/m0/s1.
What are the key properties of 4-[2-[(3R,4S)-3-fluoro-1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidin-4-yl]acetyl]-2-methylbenzonitrile?
4-[2-[(3R,4S)-3-fluoro-1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidin-4-yl]acetyl]-2-methylbenzonitrile has a molecular weight of 450.51 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3R,4S)-3-fluoro-1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidin-4-yl]acetyl]-2-methylbenzonitrile is sourced from PubChem (CID 118459914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).