[2-[4-(difluoromethoxy)anilino]phenyl]-[(3R)-3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone

C22H22F2N4O3 — CID 95585620

IUPAC[2-[4-(difluoromethoxy)anilino]phenyl]-[(3R)-3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone
SMILESCc1noc([C@@H]2CCCN(C(=O)c3ccccc3Nc3ccc(OC(F)F)cc3)C2)n1
InChIInChI=1S/C22H22F2N4O3/c1-14-25-20(31-27-14)15-5-4-12-28(13-15)21(29)18-6-2-3-7-19(18)26-16-8-10-17(11-9-16)30-22(23)24/h2-3,6-11,15,22,26H,4-5,12-13H2,1H3/t15-/m1/s1
InChIKeyDZHVKPNKSIJNLX-OAHLLOKOSA-N
MW428.44 g/mol
LogP4.74
Rot. Bonds6

About [2-[4-(difluoromethoxy)anilino]phenyl]-[(3R)-3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone

[2-[4-(difluoromethoxy)anilino]phenyl]-[(3R)-3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone (PubChem CID 95585620) has the molecular formula C22H22F2N4O3 and a molecular weight of 428.44 g/mol. Its IUPAC name is [2-[4-(difluoromethoxy)anilino]phenyl]-[(3R)-3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[2-[4-(difluoromethoxy)anilino]phenyl]-[(3R)-3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone
PubChem CID95585620
Molecular FormulaC22H22F2N4O3
Molecular Weight428.44 g/mol
Exact Mass428.17
IUPAC Name[2-[4-(difluoromethoxy)anilino]phenyl]-[(3R)-3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone
SMILESCc1noc([C@@H]2CCCN(C(=O)c3ccccc3Nc3ccc(OC(F)F)cc3)C2)n1
InChIInChI=1S/C22H22F2N4O3/c1-14-25-20(31-27-14)15-5-4-12-28(13-15)21(29)18-6-2-3-7-19(18)26-16-8-10-17(11-9-16)30-22(23)24/h2-3,6-11,15,22,26H,4-5,12-13H2,1H3/t15-/m1/s1
InChIKeyDZHVKPNKSIJNLX-OAHLLOKOSA-N
XLogP4.74
TPSA80.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[4-(difluoromethoxy)anilino]phenyl]-[(3R)-3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone?
The IUPAC name of [2-[4-(difluoromethoxy)anilino]phenyl]-[(3R)-3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone (CID 95585620) is [2-[4-(difluoromethoxy)anilino]phenyl]-[(3R)-3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone.
What is the SMILES notation for [2-[4-(difluoromethoxy)anilino]phenyl]-[(3R)-3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone?
The canonical SMILES for [2-[4-(difluoromethoxy)anilino]phenyl]-[(3R)-3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone is Cc1noc([C@@H]2CCCN(C(=O)c3ccccc3Nc3ccc(OC(F)F)cc3)C2)n1.
What is the InChIKey of [2-[4-(difluoromethoxy)anilino]phenyl]-[(3R)-3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone?
The InChIKey is DZHVKPNKSIJNLX-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H22F2N4O3/c1-14-25-20(31-27-14)15-5-4-12-28(13-15)21(29)18-6-2-3-7-19(18)26-16-8-10-17(11-9-16)30-22(23)24/h2-3,6-11,15,22,26H,4-5,12-13H2,1H3/t15-/m1/s1.
What are the key properties of [2-[4-(difluoromethoxy)anilino]phenyl]-[(3R)-3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone?
[2-[4-(difluoromethoxy)anilino]phenyl]-[(3R)-3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone has a molecular weight of 428.44 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(difluoromethoxy)anilino]phenyl]-[(3R)-3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 95585620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).