(2R,3S)-2-[1-[(3-cyano-4-fluorophenyl)methyl]piperidin-4-yl]oxolane-3-carboxamide

C18H22FN3O2 — CID 128978902

IUPAC(2R,3S)-2-[1-[(3-cyano-4-fluorophenyl)methyl]piperidin-4-yl]oxolane-3-carboxamide
SMILESN#Cc1cc(CN2CCC([C@H]3OCC[C@@H]3C(N)=O)CC2)ccc1F
InChIInChI=1S/C18H22FN3O2/c19-16-2-1-12(9-14(16)10-20)11-22-6-3-13(4-7-22)17-15(18(21)23)5-8-24-17/h1-2,9,13,15,17H,3-8,11H2,(H2,21,23)/t15-,17+/m0/s1
InChIKeyMBKJSCYASAKPBY-DOTOQJQBSA-N
MW331.39 g/mol
LogP1.80
Rot. Bonds4

About (2R,3S)-2-[1-[(3-cyano-4-fluorophenyl)methyl]piperidin-4-yl]oxolane-3-carboxamide

(2R,3S)-2-[1-[(3-cyano-4-fluorophenyl)methyl]piperidin-4-yl]oxolane-3-carboxamide (PubChem CID 128978902) has the molecular formula C18H22FN3O2 and a molecular weight of 331.39 g/mol. Its IUPAC name is (2R,3S)-2-[1-[(3-cyano-4-fluorophenyl)methyl]piperidin-4-yl]oxolane-3-carboxamide.

Molecular Properties

Compound Name(2R,3S)-2-[1-[(3-cyano-4-fluorophenyl)methyl]piperidin-4-yl]oxolane-3-carboxamide
PubChem CID128978902
Molecular FormulaC18H22FN3O2
Molecular Weight331.39 g/mol
Exact Mass331.17
IUPAC Name(2R,3S)-2-[1-[(3-cyano-4-fluorophenyl)methyl]piperidin-4-yl]oxolane-3-carboxamide
SMILESN#Cc1cc(CN2CCC([C@H]3OCC[C@@H]3C(N)=O)CC2)ccc1F
InChIInChI=1S/C18H22FN3O2/c19-16-2-1-12(9-14(16)10-20)11-22-6-3-13(4-7-22)17-15(18(21)23)5-8-24-17/h1-2,9,13,15,17H,3-8,11H2,(H2,21,23)/t15-,17+/m0/s1
InChIKeyMBKJSCYASAKPBY-DOTOQJQBSA-N
XLogP1.80
TPSA79.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-[1-[(3-cyano-4-fluorophenyl)methyl]piperidin-4-yl]oxolane-3-carboxamide?
The IUPAC name of (2R,3S)-2-[1-[(3-cyano-4-fluorophenyl)methyl]piperidin-4-yl]oxolane-3-carboxamide (CID 128978902) is (2R,3S)-2-[1-[(3-cyano-4-fluorophenyl)methyl]piperidin-4-yl]oxolane-3-carboxamide.
What is the SMILES notation for (2R,3S)-2-[1-[(3-cyano-4-fluorophenyl)methyl]piperidin-4-yl]oxolane-3-carboxamide?
The canonical SMILES for (2R,3S)-2-[1-[(3-cyano-4-fluorophenyl)methyl]piperidin-4-yl]oxolane-3-carboxamide is N#Cc1cc(CN2CCC([C@H]3OCC[C@@H]3C(N)=O)CC2)ccc1F.
What is the InChIKey of (2R,3S)-2-[1-[(3-cyano-4-fluorophenyl)methyl]piperidin-4-yl]oxolane-3-carboxamide?
The InChIKey is MBKJSCYASAKPBY-DOTOQJQBSA-N. The full InChI is InChI=1S/C18H22FN3O2/c19-16-2-1-12(9-14(16)10-20)11-22-6-3-13(4-7-22)17-15(18(21)23)5-8-24-17/h1-2,9,13,15,17H,3-8,11H2,(H2,21,23)/t15-,17+/m0/s1.
What are the key properties of (2R,3S)-2-[1-[(3-cyano-4-fluorophenyl)methyl]piperidin-4-yl]oxolane-3-carboxamide?
(2R,3S)-2-[1-[(3-cyano-4-fluorophenyl)methyl]piperidin-4-yl]oxolane-3-carboxamide has a molecular weight of 331.39 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-[1-[(3-cyano-4-fluorophenyl)methyl]piperidin-4-yl]oxolane-3-carboxamide is sourced from PubChem (CID 128978902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).