N-[(2S,4R,6R)-2-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-6-(4-fluorophenyl)oxan-4-yl]acetamide

C21H28FN3O2 — CID 50962320

IUPACN-[(2S,4R,6R)-2-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-6-(4-fluorophenyl)oxan-4-yl]acetamide
SMILESCC(=O)N[C@H]1C[C@@H](c2c(C)nn(C(C)C)c2C)O[C@@H](c2ccc(F)cc2)C1
InChIInChI=1S/C21H28FN3O2/c1-12(2)25-14(4)21(13(3)24-25)20-11-18(23-15(5)26)10-19(27-20)16-6-8-17(22)9-7-16/h6-9,12,18-20H,10-11H2,1-5H3,(H,23,26)/t18-,19-,20+/m1/s1
InChIKeyHXXWNQGVMXVXAN-AQNXPRMDSA-N
MW373.47 g/mol
LogP4.32
Rot. Bonds4

About N-[(2S,4R,6R)-2-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-6-(4-fluorophenyl)oxan-4-yl]acetamide

N-[(2S,4R,6R)-2-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-6-(4-fluorophenyl)oxan-4-yl]acetamide (PubChem CID 50962320) has the molecular formula C21H28FN3O2 and a molecular weight of 373.47 g/mol. Its IUPAC name is N-[(2S,4R,6R)-2-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-6-(4-fluorophenyl)oxan-4-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,4R,6R)-2-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-6-(4-fluorophenyl)oxan-4-yl]acetamide
PubChem CID50962320
Molecular FormulaC21H28FN3O2
Molecular Weight373.47 g/mol
Exact Mass373.22
IUPAC NameN-[(2S,4R,6R)-2-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-6-(4-fluorophenyl)oxan-4-yl]acetamide
SMILESCC(=O)N[C@H]1C[C@@H](c2c(C)nn(C(C)C)c2C)O[C@@H](c2ccc(F)cc2)C1
InChIInChI=1S/C21H28FN3O2/c1-12(2)25-14(4)21(13(3)24-25)20-11-18(23-15(5)26)10-19(27-20)16-6-8-17(22)9-7-16/h6-9,12,18-20H,10-11H2,1-5H3,(H,23,26)/t18-,19-,20+/m1/s1
InChIKeyHXXWNQGVMXVXAN-AQNXPRMDSA-N
XLogP4.32
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.47
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,4R,6R)-2-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-6-(4-fluorophenyl)oxan-4-yl]acetamide?
The IUPAC name of N-[(2S,4R,6R)-2-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-6-(4-fluorophenyl)oxan-4-yl]acetamide (CID 50962320) is N-[(2S,4R,6R)-2-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-6-(4-fluorophenyl)oxan-4-yl]acetamide.
What is the SMILES notation for N-[(2S,4R,6R)-2-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-6-(4-fluorophenyl)oxan-4-yl]acetamide?
The canonical SMILES for N-[(2S,4R,6R)-2-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-6-(4-fluorophenyl)oxan-4-yl]acetamide is CC(=O)N[C@H]1C[C@@H](c2c(C)nn(C(C)C)c2C)O[C@@H](c2ccc(F)cc2)C1.
What is the InChIKey of N-[(2S,4R,6R)-2-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-6-(4-fluorophenyl)oxan-4-yl]acetamide?
The InChIKey is HXXWNQGVMXVXAN-AQNXPRMDSA-N. The full InChI is InChI=1S/C21H28FN3O2/c1-12(2)25-14(4)21(13(3)24-25)20-11-18(23-15(5)26)10-19(27-20)16-6-8-17(22)9-7-16/h6-9,12,18-20H,10-11H2,1-5H3,(H,23,26)/t18-,19-,20+/m1/s1.
What are the key properties of N-[(2S,4R,6R)-2-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-6-(4-fluorophenyl)oxan-4-yl]acetamide?
N-[(2S,4R,6R)-2-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-6-(4-fluorophenyl)oxan-4-yl]acetamide has a molecular weight of 373.47 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,4R,6R)-2-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-6-(4-fluorophenyl)oxan-4-yl]acetamide is sourced from PubChem (CID 50962320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).