(3-fluoro-2-methoxyphenyl)-[(2S)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]imino]piperidin-1-yl]methanone

C20H19F4N3O2 — CID 154023431

IUPAC(3-fluoro-2-methoxyphenyl)-[(2S)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]imino]piperidin-1-yl]methanone
SMILESCOc1c(F)cccc1C(=O)N1CCC/C(=N\c2ccc(C(F)(F)F)cn2)[C@@H]1C
InChIInChI=1S/C20H19F4N3O2/c1-12-16(26-17-9-8-13(11-25-17)20(22,23)24)7-4-10-27(12)19(28)14-5-3-6-15(21)18(14)29-2/h3,5-6,8-9,11-12H,4,7,10H2,1-2H3/b26-16+/t12-/m0/s1
InChIKeyVHEVSDRSHVTALT-QVRKFKRVSA-N
MW409.38 g/mol
LogP4.65
Rot. Bonds3

About (3-fluoro-2-methoxyphenyl)-[(2S)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]imino]piperidin-1-yl]methanone

(3-fluoro-2-methoxyphenyl)-[(2S)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]imino]piperidin-1-yl]methanone (PubChem CID 154023431) has the molecular formula C20H19F4N3O2 and a molecular weight of 409.38 g/mol. Its IUPAC name is (3-fluoro-2-methoxyphenyl)-[(2S)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]imino]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-fluoro-2-methoxyphenyl)-[(2S)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]imino]piperidin-1-yl]methanone
PubChem CID154023431
Molecular FormulaC20H19F4N3O2
Molecular Weight409.38 g/mol
Exact Mass409.14
IUPAC Name(3-fluoro-2-methoxyphenyl)-[(2S)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]imino]piperidin-1-yl]methanone
SMILESCOc1c(F)cccc1C(=O)N1CCC/C(=N\c2ccc(C(F)(F)F)cn2)[C@@H]1C
InChIInChI=1S/C20H19F4N3O2/c1-12-16(26-17-9-8-13(11-25-17)20(22,23)24)7-4-10-27(12)19(28)14-5-3-6-15(21)18(14)29-2/h3,5-6,8-9,11-12H,4,7,10H2,1-2H3/b26-16+/t12-/m0/s1
InChIKeyVHEVSDRSHVTALT-QVRKFKRVSA-N
XLogP4.65
TPSA54.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.38
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

[(2S)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]imino]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 162569993
(3-fluoro-2-methoxyphenyl)-[(2R,3S)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone
CID 90405402
(3-fluoro-2-methoxyphenyl)-[(2S,3S)-2-methyl-3-(quinoxalin-2-ylamino)piperidin-1-yl]methanone
CID 134143872
(3-fluoro-2-pyrimidin-2-ylphenyl)-[(2S,3R)-3-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]methanone
CID 118320050
(2-ethoxyphenyl)-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone
CID 86271215
[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 86271014
[(2R,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 86271584
2,6-dimethoxy-N-[(2S)-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclopentyl]benzamide
CID 118326054
[2-chloro-3-(trifluoromethyl)phenyl]-[(2S)-4-[(5-fluoro-4-methyl-2-pyridinyl)imino]-3-hydrazinylidene-2-methylpiperidin-1-yl]methanone
CID 154023938
(2-fluoro-6-pyrimidin-2-ylphenyl)-[2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methanone
CID 123739011
(3-fluoro-2-pyrimidin-2-ylphenyl)-[3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone
CID 123703167
2-[(3S)-1-(3-fluoro-2-methoxybenzoyl)pyrrolidin-3-yl]benzoic acid
CID 95722755

Frequently Asked Questions

What is the IUPAC name of (3-fluoro-2-methoxyphenyl)-[(2S)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]imino]piperidin-1-yl]methanone?
The IUPAC name of (3-fluoro-2-methoxyphenyl)-[(2S)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]imino]piperidin-1-yl]methanone (CID 154023431) is (3-fluoro-2-methoxyphenyl)-[(2S)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]imino]piperidin-1-yl]methanone.
What is the SMILES notation for (3-fluoro-2-methoxyphenyl)-[(2S)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]imino]piperidin-1-yl]methanone?
The canonical SMILES for (3-fluoro-2-methoxyphenyl)-[(2S)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]imino]piperidin-1-yl]methanone is COc1c(F)cccc1C(=O)N1CCC/C(=N\c2ccc(C(F)(F)F)cn2)[C@@H]1C.
What is the InChIKey of (3-fluoro-2-methoxyphenyl)-[(2S)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]imino]piperidin-1-yl]methanone?
The InChIKey is VHEVSDRSHVTALT-QVRKFKRVSA-N. The full InChI is InChI=1S/C20H19F4N3O2/c1-12-16(26-17-9-8-13(11-25-17)20(22,23)24)7-4-10-27(12)19(28)14-5-3-6-15(21)18(14)29-2/h3,5-6,8-9,11-12H,4,7,10H2,1-2H3/b26-16+/t12-/m0/s1.
What are the key properties of (3-fluoro-2-methoxyphenyl)-[(2S)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]imino]piperidin-1-yl]methanone?
(3-fluoro-2-methoxyphenyl)-[(2S)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]imino]piperidin-1-yl]methanone has a molecular weight of 409.38 g/mol, XLogP of 4.65, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-2-methoxyphenyl)-[(2S)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]imino]piperidin-1-yl]methanone is sourced from PubChem (CID 154023431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).