(5S)-3-[(3-fluorophenyl)methyl]-N-[(1R)-1-(1-phenylpyrazol-4-yl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide

C22H21FN4O2 — CID 26316424

IUPAC(5S)-3-[(3-fluorophenyl)methyl]-N-[(1R)-1-(1-phenylpyrazol-4-yl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESC[C@@H](NC(=O)[C@@H]1CC(Cc2cccc(F)c2)=NO1)c1cnn(-c2ccccc2)c1
InChIInChI=1S/C22H21FN4O2/c1-15(17-13-24-27(14-17)20-8-3-2-4-9-20)25-22(28)21-12-19(26-29-21)11-16-6-5-7-18(23)10-16/h2-10,13-15,21H,11-12H2,1H3,(H,25,28)/t15-,21+/m1/s1
InChIKeyVXYNPNJUJFCSSQ-VFNWGFHPSA-N
MW392.43 g/mol
LogP3.58
Rot. Bonds6

About (5S)-3-[(3-fluorophenyl)methyl]-N-[(1R)-1-(1-phenylpyrazol-4-yl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide

(5S)-3-[(3-fluorophenyl)methyl]-N-[(1R)-1-(1-phenylpyrazol-4-yl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 26316424) has the molecular formula C22H21FN4O2 and a molecular weight of 392.43 g/mol. Its IUPAC name is (5S)-3-[(3-fluorophenyl)methyl]-N-[(1R)-1-(1-phenylpyrazol-4-yl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name(5S)-3-[(3-fluorophenyl)methyl]-N-[(1R)-1-(1-phenylpyrazol-4-yl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
PubChem CID26316424
Molecular FormulaC22H21FN4O2
Molecular Weight392.43 g/mol
Exact Mass392.16
IUPAC Name(5S)-3-[(3-fluorophenyl)methyl]-N-[(1R)-1-(1-phenylpyrazol-4-yl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESC[C@@H](NC(=O)[C@@H]1CC(Cc2cccc(F)c2)=NO1)c1cnn(-c2ccccc2)c1
InChIInChI=1S/C22H21FN4O2/c1-15(17-13-24-27(14-17)20-8-3-2-4-9-20)25-22(28)21-12-19(26-29-21)11-16-6-5-7-18(23)10-16/h2-10,13-15,21H,11-12H2,1H3,(H,25,28)/t15-,21+/m1/s1
InChIKeyVXYNPNJUJFCSSQ-VFNWGFHPSA-N
XLogP3.58
TPSA68.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5S)-3-[(3-fluorophenyl)methyl]-N-[(1R)-1-(1-phenylpyrazol-4-yl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The IUPAC name of (5S)-3-[(3-fluorophenyl)methyl]-N-[(1R)-1-(1-phenylpyrazol-4-yl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide (CID 26316424) is (5S)-3-[(3-fluorophenyl)methyl]-N-[(1R)-1-(1-phenylpyrazol-4-yl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide.
What is the SMILES notation for (5S)-3-[(3-fluorophenyl)methyl]-N-[(1R)-1-(1-phenylpyrazol-4-yl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The canonical SMILES for (5S)-3-[(3-fluorophenyl)methyl]-N-[(1R)-1-(1-phenylpyrazol-4-yl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide is C[C@@H](NC(=O)[C@@H]1CC(Cc2cccc(F)c2)=NO1)c1cnn(-c2ccccc2)c1.
What is the InChIKey of (5S)-3-[(3-fluorophenyl)methyl]-N-[(1R)-1-(1-phenylpyrazol-4-yl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The InChIKey is VXYNPNJUJFCSSQ-VFNWGFHPSA-N. The full InChI is InChI=1S/C22H21FN4O2/c1-15(17-13-24-27(14-17)20-8-3-2-4-9-20)25-22(28)21-12-19(26-29-21)11-16-6-5-7-18(23)10-16/h2-10,13-15,21H,11-12H2,1H3,(H,25,28)/t15-,21+/m1/s1.
What are the key properties of (5S)-3-[(3-fluorophenyl)methyl]-N-[(1R)-1-(1-phenylpyrazol-4-yl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
(5S)-3-[(3-fluorophenyl)methyl]-N-[(1R)-1-(1-phenylpyrazol-4-yl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 392.43 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-[(3-fluorophenyl)methyl]-N-[(1R)-1-(1-phenylpyrazol-4-yl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 26316424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).