[2-chloro-3-(trifluoromethyl)phenyl]-[(2S)-4-[(5-fluoro-4-methyl-2-pyridinyl)imino]-3-hydrazinylidene-2-methylpiperidin-1-yl]methanone

C20H18ClF4N5O — CID 154023938

IUPAC[2-chloro-3-(trifluoromethyl)phenyl]-[(2S)-4-[(5-fluoro-4-methyl-2-pyridinyl)imino]-3-hydrazinylidene-2-methylpiperidin-1-yl]methanone
SMILESCc1cc(/N=C2\CCN(C(=O)c3cccc(C(F)(F)F)c3Cl)[C@@H](C)C2=NN)ncc1F
InChIInChI=1S/C20H18ClF4N5O/c1-10-8-16(27-9-14(10)22)28-15-6-7-30(11(2)18(15)29-26)19(31)12-4-3-5-13(17(12)21)20(23,24)25/h3-5,8-9,11H,6-7,26H2,1-2H3/b28-15+,29-18?/t11-/m0/s1
InChIKeySYTMFHXJXNBKAA-YRTQFZLWSA-N
MW455.84 g/mol
LogP4.52
Rot. Bonds2

About [2-chloro-3-(trifluoromethyl)phenyl]-[(2S)-4-[(5-fluoro-4-methyl-2-pyridinyl)imino]-3-hydrazinylidene-2-methylpiperidin-1-yl]methanone

[2-chloro-3-(trifluoromethyl)phenyl]-[(2S)-4-[(5-fluoro-4-methyl-2-pyridinyl)imino]-3-hydrazinylidene-2-methylpiperidin-1-yl]methanone (PubChem CID 154023938) has the molecular formula C20H18ClF4N5O and a molecular weight of 455.84 g/mol. Its IUPAC name is [2-chloro-3-(trifluoromethyl)phenyl]-[(2S)-4-[(5-fluoro-4-methyl-2-pyridinyl)imino]-3-hydrazinylidene-2-methylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name[2-chloro-3-(trifluoromethyl)phenyl]-[(2S)-4-[(5-fluoro-4-methyl-2-pyridinyl)imino]-3-hydrazinylidene-2-methylpiperidin-1-yl]methanone
PubChem CID154023938
Molecular FormulaC20H18ClF4N5O
Molecular Weight455.84 g/mol
Exact Mass455.11
IUPAC Name[2-chloro-3-(trifluoromethyl)phenyl]-[(2S)-4-[(5-fluoro-4-methyl-2-pyridinyl)imino]-3-hydrazinylidene-2-methylpiperidin-1-yl]methanone
SMILESCc1cc(/N=C2\CCN(C(=O)c3cccc(C(F)(F)F)c3Cl)[C@@H](C)C2=NN)ncc1F
InChIInChI=1S/C20H18ClF4N5O/c1-10-8-16(27-9-14(10)22)28-15-6-7-30(11(2)18(15)29-26)19(31)12-4-3-5-13(17(12)21)20(23,24)25/h3-5,8-9,11H,6-7,26H2,1-2H3/b28-15+,29-18?/t11-/m0/s1
InChIKeySYTMFHXJXNBKAA-YRTQFZLWSA-N
XLogP4.52
TPSA83.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.84
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[5-amino-6-methyl-4-(pyrimidin-5-ylamino)-3,6-dihydro-2H-pyridin-1-yl]-[2-chloro-3-(trifluoromethyl)phenyl]methanone
CID 134547343
[2-chloro-3-(trifluoromethyl)phenyl]-[3-(5-fluoropyrimidin-2-yl)-7-methyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]methanone
CID 90408792
[2-chloro-3-(trifluoromethyl)phenyl]-[(4R)-4-methyl-1-(5-methyl-2-pyridinyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone
CID 90409555
[5-amino-4-[amino(1,3-oxazol-2-yl)amino]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]-[2-chloro-3-(trifluoromethyl)phenyl]methanone
CID 129153138
[2-chloro-3-(trifluoromethyl)phenyl]-[3-[3-fluoro-4-(trifluoromethyl)phenyl]-6-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 118949575
[2-chloro-3-(trifluoromethyl)phenyl]-(3-cyclohexyl-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone
CID 118950346
[5-amino-4-[amino-(5-fluoro-4-methyl-2-pyridinyl)amino]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]-[4-chloro-3-(trifluoromethyl)phenyl]methanone
CID 129153161
[2-chloro-3-(trifluoromethyl)phenyl]-[4-(3-fluoro-2-pyridinyl)-1-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone
CID 172796814
[2-chloro-3-(trifluoromethyl)phenyl]-[(4R)-1-(4-ethylpyrimidin-2-yl)-4-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone
CID 90409342
[2-chloro-3-(trifluoromethyl)phenyl]-[1-[1-(2-hydroxyethyl)pyrazol-3-yl]-4-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone
CID 90408562
[5-amino-4-[amino-(5-fluoropyrimidin-2-yl)amino]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone
CID 129152854
[2-chloro-3-(trifluoromethyl)phenyl]-(3-methyl-8-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone
CID 118950416

Frequently Asked Questions

What is the IUPAC name of [2-chloro-3-(trifluoromethyl)phenyl]-[(2S)-4-[(5-fluoro-4-methyl-2-pyridinyl)imino]-3-hydrazinylidene-2-methylpiperidin-1-yl]methanone?
The IUPAC name of [2-chloro-3-(trifluoromethyl)phenyl]-[(2S)-4-[(5-fluoro-4-methyl-2-pyridinyl)imino]-3-hydrazinylidene-2-methylpiperidin-1-yl]methanone (CID 154023938) is [2-chloro-3-(trifluoromethyl)phenyl]-[(2S)-4-[(5-fluoro-4-methyl-2-pyridinyl)imino]-3-hydrazinylidene-2-methylpiperidin-1-yl]methanone.
What is the SMILES notation for [2-chloro-3-(trifluoromethyl)phenyl]-[(2S)-4-[(5-fluoro-4-methyl-2-pyridinyl)imino]-3-hydrazinylidene-2-methylpiperidin-1-yl]methanone?
The canonical SMILES for [2-chloro-3-(trifluoromethyl)phenyl]-[(2S)-4-[(5-fluoro-4-methyl-2-pyridinyl)imino]-3-hydrazinylidene-2-methylpiperidin-1-yl]methanone is Cc1cc(/N=C2\CCN(C(=O)c3cccc(C(F)(F)F)c3Cl)[C@@H](C)C2=NN)ncc1F.
What is the InChIKey of [2-chloro-3-(trifluoromethyl)phenyl]-[(2S)-4-[(5-fluoro-4-methyl-2-pyridinyl)imino]-3-hydrazinylidene-2-methylpiperidin-1-yl]methanone?
The InChIKey is SYTMFHXJXNBKAA-YRTQFZLWSA-N. The full InChI is InChI=1S/C20H18ClF4N5O/c1-10-8-16(27-9-14(10)22)28-15-6-7-30(11(2)18(15)29-26)19(31)12-4-3-5-13(17(12)21)20(23,24)25/h3-5,8-9,11H,6-7,26H2,1-2H3/b28-15+,29-18?/t11-/m0/s1.
What are the key properties of [2-chloro-3-(trifluoromethyl)phenyl]-[(2S)-4-[(5-fluoro-4-methyl-2-pyridinyl)imino]-3-hydrazinylidene-2-methylpiperidin-1-yl]methanone?
[2-chloro-3-(trifluoromethyl)phenyl]-[(2S)-4-[(5-fluoro-4-methyl-2-pyridinyl)imino]-3-hydrazinylidene-2-methylpiperidin-1-yl]methanone has a molecular weight of 455.84 g/mol, XLogP of 4.52, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-3-(trifluoromethyl)phenyl]-[(2S)-4-[(5-fluoro-4-methyl-2-pyridinyl)imino]-3-hydrazinylidene-2-methylpiperidin-1-yl]methanone is sourced from PubChem (CID 154023938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).