3-[4-(difluoromethoxy)-3-[[(1S)-1-[(3S,4S)-3-methylpiperidin-4-yl]ethyl]amino]phenyl]-1,3,4-oxadiazol-2-one;hydrochloride

C17H23ClF2N4O3 — CID 156785871

IUPAC3-[4-(difluoromethoxy)-3-[[(1S)-1-[(3S,4S)-3-methylpiperidin-4-yl]ethyl]amino]phenyl]-1,3,4-oxadiazol-2-one;hydrochloride
SMILESC[C@@H]1CNCC[C@@H]1[C@H](C)Nc1cc(-n2ncoc2=O)ccc1OC(F)F.Cl
InChIInChI=1S/C17H22F2N4O3.ClH/c1-10-8-20-6-5-13(10)11(2)22-14-7-12(23-17(24)25-9-21-23)3-4-15(14)26-16(18)19;/h3-4,7,9-11,13,16,20,22H,5-6,8H2,1-2H3;1H/t10-,11+,13+;/m1./s1
InChIKeyQQPUTZQXOOAJDW-CHZGQIEOSA-N
MW404.85 g/mol
LogP2.89
Rot. Bonds6

About 3-[4-(difluoromethoxy)-3-[[(1S)-1-[(3S,4S)-3-methylpiperidin-4-yl]ethyl]amino]phenyl]-1,3,4-oxadiazol-2-one;hydrochloride

3-[4-(difluoromethoxy)-3-[[(1S)-1-[(3S,4S)-3-methylpiperidin-4-yl]ethyl]amino]phenyl]-1,3,4-oxadiazol-2-one;hydrochloride (PubChem CID 156785871) has the molecular formula C17H23ClF2N4O3 and a molecular weight of 404.85 g/mol. Its IUPAC name is 3-[4-(difluoromethoxy)-3-[[(1S)-1-[(3S,4S)-3-methylpiperidin-4-yl]ethyl]amino]phenyl]-1,3,4-oxadiazol-2-one;hydrochloride.

Molecular Properties

Compound Name3-[4-(difluoromethoxy)-3-[[(1S)-1-[(3S,4S)-3-methylpiperidin-4-yl]ethyl]amino]phenyl]-1,3,4-oxadiazol-2-one;hydrochloride
PubChem CID156785871
Molecular FormulaC17H23ClF2N4O3
Molecular Weight404.85 g/mol
Exact Mass404.14
IUPAC Name3-[4-(difluoromethoxy)-3-[[(1S)-1-[(3S,4S)-3-methylpiperidin-4-yl]ethyl]amino]phenyl]-1,3,4-oxadiazol-2-one;hydrochloride
SMILESC[C@@H]1CNCC[C@@H]1[C@H](C)Nc1cc(-n2ncoc2=O)ccc1OC(F)F.Cl
InChIInChI=1S/C17H22F2N4O3.ClH/c1-10-8-20-6-5-13(10)11(2)22-14-7-12(23-17(24)25-9-21-23)3-4-15(14)26-16(18)19;/h3-4,7,9-11,13,16,20,22H,5-6,8H2,1-2H3;1H/t10-,11+,13+;/m1./s1
InChIKeyQQPUTZQXOOAJDW-CHZGQIEOSA-N
XLogP2.89
TPSA81.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.85
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(difluoromethoxy)-3-[[(1S)-1-[(3S,4S)-3-methylpiperidin-4-yl]ethyl]amino]phenyl]-1,3,4-oxadiazol-2-one;hydrochloride?
The IUPAC name of 3-[4-(difluoromethoxy)-3-[[(1S)-1-[(3S,4S)-3-methylpiperidin-4-yl]ethyl]amino]phenyl]-1,3,4-oxadiazol-2-one;hydrochloride (CID 156785871) is 3-[4-(difluoromethoxy)-3-[[(1S)-1-[(3S,4S)-3-methylpiperidin-4-yl]ethyl]amino]phenyl]-1,3,4-oxadiazol-2-one;hydrochloride.
What is the SMILES notation for 3-[4-(difluoromethoxy)-3-[[(1S)-1-[(3S,4S)-3-methylpiperidin-4-yl]ethyl]amino]phenyl]-1,3,4-oxadiazol-2-one;hydrochloride?
The canonical SMILES for 3-[4-(difluoromethoxy)-3-[[(1S)-1-[(3S,4S)-3-methylpiperidin-4-yl]ethyl]amino]phenyl]-1,3,4-oxadiazol-2-one;hydrochloride is C[C@@H]1CNCC[C@@H]1[C@H](C)Nc1cc(-n2ncoc2=O)ccc1OC(F)F.Cl.
What is the InChIKey of 3-[4-(difluoromethoxy)-3-[[(1S)-1-[(3S,4S)-3-methylpiperidin-4-yl]ethyl]amino]phenyl]-1,3,4-oxadiazol-2-one;hydrochloride?
The InChIKey is QQPUTZQXOOAJDW-CHZGQIEOSA-N. The full InChI is InChI=1S/C17H22F2N4O3.ClH/c1-10-8-20-6-5-13(10)11(2)22-14-7-12(23-17(24)25-9-21-23)3-4-15(14)26-16(18)19;/h3-4,7,9-11,13,16,20,22H,5-6,8H2,1-2H3;1H/t10-,11+,13+;/m1./s1.
What are the key properties of 3-[4-(difluoromethoxy)-3-[[(1S)-1-[(3S,4S)-3-methylpiperidin-4-yl]ethyl]amino]phenyl]-1,3,4-oxadiazol-2-one;hydrochloride?
3-[4-(difluoromethoxy)-3-[[(1S)-1-[(3S,4S)-3-methylpiperidin-4-yl]ethyl]amino]phenyl]-1,3,4-oxadiazol-2-one;hydrochloride has a molecular weight of 404.85 g/mol, XLogP of 2.89, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(difluoromethoxy)-3-[[(1S)-1-[(3S,4S)-3-methylpiperidin-4-yl]ethyl]amino]phenyl]-1,3,4-oxadiazol-2-one;hydrochloride is sourced from PubChem (CID 156785871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).