[(5S)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[4-(2-methylanilino)piperidin-1-yl]methanone

C22H24FN3O2 — CID 52538133

IUPAC[(5S)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[4-(2-methylanilino)piperidin-1-yl]methanone
SMILESCc1ccccc1NC1CCN(C(=O)[C@@H]2CC(c3cccc(F)c3)=NO2)CC1
InChIInChI=1S/C22H24FN3O2/c1-15-5-2-3-8-19(15)24-18-9-11-26(12-10-18)22(27)21-14-20(25-28-21)16-6-4-7-17(23)13-16/h2-8,13,18,21,24H,9-12,14H2,1H3/t21-/m0/s1
InChIKeyNMOSVYAXVVTVBO-NRFANRHFSA-N
MW381.45 g/mol
LogP3.73
Rot. Bonds4

About [(5S)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[4-(2-methylanilino)piperidin-1-yl]methanone

[(5S)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[4-(2-methylanilino)piperidin-1-yl]methanone (PubChem CID 52538133) has the molecular formula C22H24FN3O2 and a molecular weight of 381.45 g/mol. Its IUPAC name is [(5S)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[4-(2-methylanilino)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[(5S)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[4-(2-methylanilino)piperidin-1-yl]methanone
PubChem CID52538133
Molecular FormulaC22H24FN3O2
Molecular Weight381.45 g/mol
Exact Mass381.19
IUPAC Name[(5S)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[4-(2-methylanilino)piperidin-1-yl]methanone
SMILESCc1ccccc1NC1CCN(C(=O)[C@@H]2CC(c3cccc(F)c3)=NO2)CC1
InChIInChI=1S/C22H24FN3O2/c1-15-5-2-3-8-19(15)24-18-9-11-26(12-10-18)22(27)21-14-20(25-28-21)16-6-4-7-17(23)13-16/h2-8,13,18,21,24H,9-12,14H2,1H3/t21-/m0/s1
InChIKeyNMOSVYAXVVTVBO-NRFANRHFSA-N
XLogP3.73
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(5S)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[4-(2-methylanilino)piperidin-1-yl]methanone?
The IUPAC name of [(5S)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[4-(2-methylanilino)piperidin-1-yl]methanone (CID 52538133) is [(5S)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[4-(2-methylanilino)piperidin-1-yl]methanone.
What is the SMILES notation for [(5S)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[4-(2-methylanilino)piperidin-1-yl]methanone?
The canonical SMILES for [(5S)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[4-(2-methylanilino)piperidin-1-yl]methanone is Cc1ccccc1NC1CCN(C(=O)[C@@H]2CC(c3cccc(F)c3)=NO2)CC1.
What is the InChIKey of [(5S)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[4-(2-methylanilino)piperidin-1-yl]methanone?
The InChIKey is NMOSVYAXVVTVBO-NRFANRHFSA-N. The full InChI is InChI=1S/C22H24FN3O2/c1-15-5-2-3-8-19(15)24-18-9-11-26(12-10-18)22(27)21-14-20(25-28-21)16-6-4-7-17(23)13-16/h2-8,13,18,21,24H,9-12,14H2,1H3/t21-/m0/s1.
What are the key properties of [(5S)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[4-(2-methylanilino)piperidin-1-yl]methanone?
[(5S)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[4-(2-methylanilino)piperidin-1-yl]methanone has a molecular weight of 381.45 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[4-(2-methylanilino)piperidin-1-yl]methanone is sourced from PubChem (CID 52538133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).