[(3R)-3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-(5-ethyl-1,3-oxazol-4-yl)methanone

C22H27F2N3O2 — CID 42341549

IUPAC[(3R)-3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-(5-ethyl-1,3-oxazol-4-yl)methanone
SMILESCCc1ocnc1C(=O)N1CC[C@H](C2CCN(Cc3cccc(F)c3F)CC2)C1
InChIInChI=1S/C22H27F2N3O2/c1-2-19-21(25-14-29-19)22(28)27-11-8-16(13-27)15-6-9-26(10-7-15)12-17-4-3-5-18(23)20(17)24/h3-5,14-16H,2,6-13H2,1H3/t16-/m0/s1
InChIKeyFFFKBYQHHULZAF-INIZCTEOSA-N
MW403.47 g/mol
LogP3.89
Rot. Bonds5

About [(3R)-3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-(5-ethyl-1,3-oxazol-4-yl)methanone

[(3R)-3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-(5-ethyl-1,3-oxazol-4-yl)methanone (PubChem CID 42341549) has the molecular formula C22H27F2N3O2 and a molecular weight of 403.47 g/mol. Its IUPAC name is [(3R)-3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-(5-ethyl-1,3-oxazol-4-yl)methanone.

Molecular Properties

Compound Name[(3R)-3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-(5-ethyl-1,3-oxazol-4-yl)methanone
PubChem CID42341549
Molecular FormulaC22H27F2N3O2
Molecular Weight403.47 g/mol
Exact Mass403.21
IUPAC Name[(3R)-3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-(5-ethyl-1,3-oxazol-4-yl)methanone
SMILESCCc1ocnc1C(=O)N1CC[C@H](C2CCN(Cc3cccc(F)c3F)CC2)C1
InChIInChI=1S/C22H27F2N3O2/c1-2-19-21(25-14-29-19)22(28)27-11-8-16(13-27)15-6-9-26(10-7-15)12-17-4-3-5-18(23)20(17)24/h3-5,14-16H,2,6-13H2,1H3/t16-/m0/s1
InChIKeyFFFKBYQHHULZAF-INIZCTEOSA-N
XLogP3.89
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.47
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(3S)-3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone
CID 25376236
[3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-pyridin-3-ylmethanone
CID 45180036
N-[2-[(3R)-3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-2-oxoethyl]acetamide
CID 42214232
cyclopentyl-[(3S)-3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]methanone
CID 42307382
methyl 5-[(3S)-3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-5-oxopentanoate
CID 25490723
[(3R)-3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-(4-hydroxycyclohexyl)methanone
CID 42304355
[(2R,3S,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(5-ethyl-1,3-oxazol-4-yl)methanone
CID 72934065
3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]-N-prop-2-enylpyrrolidine-1-carboxamide
CID 45202534
(3R)-3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]-N-prop-2-enylpyrrolidine-1-carboxamide
CID 25376872
1-[(2,3-difluorophenyl)methyl]-4-[(3R)-1-methylsulfonylpyrrolidin-3-yl]piperidine
CID 42392649
1-[(2,3-difluorophenyl)methyl]-4-[1-[(1,5-dimethylpyrazol-4-yl)methyl]pyrrolidin-3-yl]piperidine
CID 45212930
1-[4-[(3S,4S)-1-[(2,3-difluorophenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]piperidin-1-yl]ethanone
CID 91921242

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-(5-ethyl-1,3-oxazol-4-yl)methanone?
The IUPAC name of [(3R)-3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-(5-ethyl-1,3-oxazol-4-yl)methanone (CID 42341549) is [(3R)-3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-(5-ethyl-1,3-oxazol-4-yl)methanone.
What is the SMILES notation for [(3R)-3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-(5-ethyl-1,3-oxazol-4-yl)methanone?
The canonical SMILES for [(3R)-3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-(5-ethyl-1,3-oxazol-4-yl)methanone is CCc1ocnc1C(=O)N1CC[C@H](C2CCN(Cc3cccc(F)c3F)CC2)C1.
What is the InChIKey of [(3R)-3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-(5-ethyl-1,3-oxazol-4-yl)methanone?
The InChIKey is FFFKBYQHHULZAF-INIZCTEOSA-N. The full InChI is InChI=1S/C22H27F2N3O2/c1-2-19-21(25-14-29-19)22(28)27-11-8-16(13-27)15-6-9-26(10-7-15)12-17-4-3-5-18(23)20(17)24/h3-5,14-16H,2,6-13H2,1H3/t16-/m0/s1.
What are the key properties of [(3R)-3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-(5-ethyl-1,3-oxazol-4-yl)methanone?
[(3R)-3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-(5-ethyl-1,3-oxazol-4-yl)methanone has a molecular weight of 403.47 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-(5-ethyl-1,3-oxazol-4-yl)methanone is sourced from PubChem (CID 42341549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).