1-[(3S)-3-[5-[(2-fluorophenyl)methyl]-1,3-oxazol-2-yl]-3-methylpiperidin-1-yl]-2-pyrrolidin-1-ylethanone

C22H28FN3O2 — CID 124979474

IUPAC1-[(3S)-3-[5-[(2-fluorophenyl)methyl]-1,3-oxazol-2-yl]-3-methylpiperidin-1-yl]-2-pyrrolidin-1-ylethanone
SMILESC[C@]1(c2ncc(Cc3ccccc3F)o2)CCCN(C(=O)CN2CCCC2)C1
InChIInChI=1S/C22H28FN3O2/c1-22(9-6-12-26(16-22)20(27)15-25-10-4-5-11-25)21-24-14-18(28-21)13-17-7-2-3-8-19(17)23/h2-3,7-8,14H,4-6,9-13,15-16H2,1H3/t22-/m0/s1
InChIKeyMBMFIKBJHGOSNK-QFIPXVFZSA-N
MW385.48 g/mol
LogP3.38
Rot. Bonds5

About 1-[(3S)-3-[5-[(2-fluorophenyl)methyl]-1,3-oxazol-2-yl]-3-methylpiperidin-1-yl]-2-pyrrolidin-1-ylethanone

1-[(3S)-3-[5-[(2-fluorophenyl)methyl]-1,3-oxazol-2-yl]-3-methylpiperidin-1-yl]-2-pyrrolidin-1-ylethanone (PubChem CID 124979474) has the molecular formula C22H28FN3O2 and a molecular weight of 385.48 g/mol. Its IUPAC name is 1-[(3S)-3-[5-[(2-fluorophenyl)methyl]-1,3-oxazol-2-yl]-3-methylpiperidin-1-yl]-2-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name1-[(3S)-3-[5-[(2-fluorophenyl)methyl]-1,3-oxazol-2-yl]-3-methylpiperidin-1-yl]-2-pyrrolidin-1-ylethanone
PubChem CID124979474
Molecular FormulaC22H28FN3O2
Molecular Weight385.48 g/mol
Exact Mass385.22
IUPAC Name1-[(3S)-3-[5-[(2-fluorophenyl)methyl]-1,3-oxazol-2-yl]-3-methylpiperidin-1-yl]-2-pyrrolidin-1-ylethanone
SMILESC[C@]1(c2ncc(Cc3ccccc3F)o2)CCCN(C(=O)CN2CCCC2)C1
InChIInChI=1S/C22H28FN3O2/c1-22(9-6-12-26(16-22)20(27)15-25-10-4-5-11-25)21-24-14-18(28-21)13-17-7-2-3-8-19(17)23/h2-3,7-8,14H,4-6,9-13,15-16H2,1H3/t22-/m0/s1
InChIKeyMBMFIKBJHGOSNK-QFIPXVFZSA-N
XLogP3.38
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.48
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-[5-[(2-fluorophenyl)methyl]-1,3-oxazol-2-yl]-3-methylpiperidin-1-yl]-2-morpholin-4-ylethanone
CID 110111025
1-[4-[(3S)-3-[5-[(2-fluorophenyl)methyl]-1,3-oxazol-2-yl]-3-methylpiperidine-1-carbonyl]piperidin-1-yl]ethanone
CID 124948903
5-[(3S)-3-[5-[(2-fluorophenyl)methyl]-1,3-oxazol-2-yl]-3-methylpiperidine-1-carbonyl]-1H-pyridin-2-one
CID 124999034
1-[4-[5-[(3-fluorophenyl)methyl]-1,3-oxazol-2-yl]-4-methylpiperidin-1-yl]-2-piperidin-1-ylethanone
CID 110110786
1-[(3R)-3-[5-[(3-fluorophenyl)methyl]-1,3-oxazol-2-yl]-3-methylpiperidin-1-yl]-2-methylpropan-1-one
CID 124941072
[(3S)-3-[5-[(3-fluorophenyl)methyl]-1,3-oxazol-2-yl]-3-methylpiperidin-1-yl]-(1-methylpyrazol-3-yl)methanone
CID 125014318
6-[(3S)-3-[5-[(3-fluorophenyl)methyl]-1,3-oxazol-2-yl]-3-methylpiperidine-1-carbonyl]-1H-pyridin-2-one
CID 124993154
1-[2-[5-[(2-fluorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]propan-1-one
CID 110131538
2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-1-piperidin-1-ylethanone
CID 78788101
1-[(3R)-3-[5-[(2-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-piperidin-1-ylethanone
CID 124946373
cyclohexyl-[(2S)-2-[5-[(2-fluorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]methanone
CID 125019117
[(3R)-3-[5-[(2-fluorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-(1-methylpiperidin-4-yl)methanone
CID 125004088

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[5-[(2-fluorophenyl)methyl]-1,3-oxazol-2-yl]-3-methylpiperidin-1-yl]-2-pyrrolidin-1-ylethanone?
The IUPAC name of 1-[(3S)-3-[5-[(2-fluorophenyl)methyl]-1,3-oxazol-2-yl]-3-methylpiperidin-1-yl]-2-pyrrolidin-1-ylethanone (CID 124979474) is 1-[(3S)-3-[5-[(2-fluorophenyl)methyl]-1,3-oxazol-2-yl]-3-methylpiperidin-1-yl]-2-pyrrolidin-1-ylethanone.
What is the SMILES notation for 1-[(3S)-3-[5-[(2-fluorophenyl)methyl]-1,3-oxazol-2-yl]-3-methylpiperidin-1-yl]-2-pyrrolidin-1-ylethanone?
The canonical SMILES for 1-[(3S)-3-[5-[(2-fluorophenyl)methyl]-1,3-oxazol-2-yl]-3-methylpiperidin-1-yl]-2-pyrrolidin-1-ylethanone is C[C@]1(c2ncc(Cc3ccccc3F)o2)CCCN(C(=O)CN2CCCC2)C1.
What is the InChIKey of 1-[(3S)-3-[5-[(2-fluorophenyl)methyl]-1,3-oxazol-2-yl]-3-methylpiperidin-1-yl]-2-pyrrolidin-1-ylethanone?
The InChIKey is MBMFIKBJHGOSNK-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H28FN3O2/c1-22(9-6-12-26(16-22)20(27)15-25-10-4-5-11-25)21-24-14-18(28-21)13-17-7-2-3-8-19(17)23/h2-3,7-8,14H,4-6,9-13,15-16H2,1H3/t22-/m0/s1.
What are the key properties of 1-[(3S)-3-[5-[(2-fluorophenyl)methyl]-1,3-oxazol-2-yl]-3-methylpiperidin-1-yl]-2-pyrrolidin-1-ylethanone?
1-[(3S)-3-[5-[(2-fluorophenyl)methyl]-1,3-oxazol-2-yl]-3-methylpiperidin-1-yl]-2-pyrrolidin-1-ylethanone has a molecular weight of 385.48 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[5-[(2-fluorophenyl)methyl]-1,3-oxazol-2-yl]-3-methylpiperidin-1-yl]-2-pyrrolidin-1-ylethanone is sourced from PubChem (CID 124979474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).