[4-fluoro-2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone

C22H21F4N5O2 — CID 90405033

IUPAC[4-fluoro-2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone
SMILESCc1noc(-c2cc(F)ccc2C(=O)N2CCC[C@@H](Nc3ccc(C(F)(F)F)cn3)[C@@H]2C)n1
InChIInChI=1S/C22H21F4N5O2/c1-12-18(29-19-8-5-14(11-27-19)22(24,25)26)4-3-9-31(12)21(32)16-7-6-15(23)10-17(16)20-28-13(2)30-33-20/h5-8,10-12,18H,3-4,9H2,1-2H3,(H,27,29)/t12-,18+/m0/s1
InChIKeyFKULETLRSXORAQ-KPZWWZAWSA-N
MW463.44 g/mol
LogP4.70
Rot. Bonds4

About [4-fluoro-2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone

[4-fluoro-2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone (PubChem CID 90405033) has the molecular formula C22H21F4N5O2 and a molecular weight of 463.44 g/mol. Its IUPAC name is [4-fluoro-2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[4-fluoro-2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone
PubChem CID90405033
Molecular FormulaC22H21F4N5O2
Molecular Weight463.44 g/mol
Exact Mass463.16
IUPAC Name[4-fluoro-2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone
SMILESCc1noc(-c2cc(F)ccc2C(=O)N2CCC[C@@H](Nc3ccc(C(F)(F)F)cn3)[C@@H]2C)n1
InChIInChI=1S/C22H21F4N5O2/c1-12-18(29-19-8-5-14(11-27-19)22(24,25)26)4-3-9-31(12)21(32)16-7-6-15(23)10-17(16)20-28-13(2)30-33-20/h5-8,10-12,18H,3-4,9H2,1-2H3,(H,27,29)/t12-,18+/m0/s1
InChIKeyFKULETLRSXORAQ-KPZWWZAWSA-N
XLogP4.70
TPSA84.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.44
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-fluoro-2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone?
The IUPAC name of [4-fluoro-2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone (CID 90405033) is [4-fluoro-2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone.
What is the SMILES notation for [4-fluoro-2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone?
The canonical SMILES for [4-fluoro-2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone is Cc1noc(-c2cc(F)ccc2C(=O)N2CCC[C@@H](Nc3ccc(C(F)(F)F)cn3)[C@@H]2C)n1.
What is the InChIKey of [4-fluoro-2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone?
The InChIKey is FKULETLRSXORAQ-KPZWWZAWSA-N. The full InChI is InChI=1S/C22H21F4N5O2/c1-12-18(29-19-8-5-14(11-27-19)22(24,25)26)4-3-9-31(12)21(32)16-7-6-15(23)10-17(16)20-28-13(2)30-33-20/h5-8,10-12,18H,3-4,9H2,1-2H3,(H,27,29)/t12-,18+/m0/s1.
What are the key properties of [4-fluoro-2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone?
[4-fluoro-2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone has a molecular weight of 463.44 g/mol, XLogP of 4.70, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-fluoro-2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone is sourced from PubChem (CID 90405033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).