[4-[amino-(4-fluorophenyl)methylidene]-3-methyliminopiperidin-1-yl]-[2-chloro-3-(trifluoromethyl)phenyl]methanone

C21H18ClF4N3O — CID 148767349

IUPAC[4-[amino-(4-fluorophenyl)methylidene]-3-methyliminopiperidin-1-yl]-[2-chloro-3-(trifluoromethyl)phenyl]methanone
SMILESC/N=C1\CN(C(=O)c2cccc(C(F)(F)F)c2Cl)CCC1=C(N)c1ccc(F)cc1
InChIInChI=1S/C21H18ClF4N3O/c1-28-17-11-29(10-9-14(17)19(27)12-5-7-13(23)8-6-12)20(30)15-3-2-4-16(18(15)22)21(24,25)26/h2-8H,9-11,27H2,1H3/b19-14?,28-17+
InChIKeyNXMASWQKJCHDLA-MRDUQCCQSA-N
MW439.84 g/mol
LogP4.78
Rot. Bonds2

About [4-[amino-(4-fluorophenyl)methylidene]-3-methyliminopiperidin-1-yl]-[2-chloro-3-(trifluoromethyl)phenyl]methanone

[4-[amino-(4-fluorophenyl)methylidene]-3-methyliminopiperidin-1-yl]-[2-chloro-3-(trifluoromethyl)phenyl]methanone (PubChem CID 148767349) has the molecular formula C21H18ClF4N3O and a molecular weight of 439.84 g/mol. Its IUPAC name is [4-[amino-(4-fluorophenyl)methylidene]-3-methyliminopiperidin-1-yl]-[2-chloro-3-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[4-[amino-(4-fluorophenyl)methylidene]-3-methyliminopiperidin-1-yl]-[2-chloro-3-(trifluoromethyl)phenyl]methanone
PubChem CID148767349
Molecular FormulaC21H18ClF4N3O
Molecular Weight439.84 g/mol
Exact Mass439.11
IUPAC Name[4-[amino-(4-fluorophenyl)methylidene]-3-methyliminopiperidin-1-yl]-[2-chloro-3-(trifluoromethyl)phenyl]methanone
SMILESC/N=C1\CN(C(=O)c2cccc(C(F)(F)F)c2Cl)CCC1=C(N)c1ccc(F)cc1
InChIInChI=1S/C21H18ClF4N3O/c1-28-17-11-29(10-9-14(17)19(27)12-5-7-13(23)8-6-12)20(30)15-3-2-4-16(18(15)22)21(24,25)26/h2-8H,9-11,27H2,1H3/b19-14?,28-17+
InChIKeyNXMASWQKJCHDLA-MRDUQCCQSA-N
XLogP4.78
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.84
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-chloro-3-(trifluoromethyl)phenyl]-[3-[(4-fluorophenyl)methyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]methanone
CID 172846597
[2-chloro-3-(trifluoromethyl)phenyl]-(3-methyl-2,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-6-yl)methanone
CID 129153076
[5-amino-4-(pyrimidin-2-ylamino)-3,6-dihydro-2H-pyridin-1-yl]-[2-chloro-3-(trifluoromethyl)phenyl]methanone
CID 129153070
[2-chloro-3-(trifluoromethyl)phenyl]-(3,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl)methanone
CID 152793936
(4-anilino-5-hydrazinyl-3,6-dihydro-2H-pyridin-1-yl)-[2-chloro-3-(trifluoromethyl)phenyl]methanone
CID 129152906
[2-chloro-3-(trifluoromethyl)phenyl]-morpholin-4-ylmethanone
CID 164892562
[2-chloro-3-(trifluoromethyl)phenyl]-[4-(1-methylpyrazol-3-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone
CID 86281677
[5-amino-4-[(4-ethylpyrimidin-2-yl)amino]-3,6-dihydro-2H-pyridin-1-yl]-[2-chloro-3-(trifluoromethyl)phenyl]methanone
CID 134547348
[2-chloro-3-(trifluoromethyl)phenyl]-[4-(3-fluoropyridine-2-carboximidoyl)-3-iminopiperazin-1-yl]methanone
CID 162545450
[2-chloro-3-(trifluoromethyl)phenyl]-(2-methyl-3-pyrimidin-5-yl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl)methanone
CID 90408755
[5-amino-4-[(2-methylpyrazol-3-yl)amino]-3,6-dihydro-2H-pyridin-1-yl]-[2-chloro-3-(trifluoromethyl)phenyl]methanone
CID 129153101
[2-chloro-3-(trifluoromethyl)phenyl]-[2-methyl-4-(1,3-thiazol-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone
CID 86282223

Frequently Asked Questions

What is the IUPAC name of [4-[amino-(4-fluorophenyl)methylidene]-3-methyliminopiperidin-1-yl]-[2-chloro-3-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [4-[amino-(4-fluorophenyl)methylidene]-3-methyliminopiperidin-1-yl]-[2-chloro-3-(trifluoromethyl)phenyl]methanone (CID 148767349) is [4-[amino-(4-fluorophenyl)methylidene]-3-methyliminopiperidin-1-yl]-[2-chloro-3-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [4-[amino-(4-fluorophenyl)methylidene]-3-methyliminopiperidin-1-yl]-[2-chloro-3-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [4-[amino-(4-fluorophenyl)methylidene]-3-methyliminopiperidin-1-yl]-[2-chloro-3-(trifluoromethyl)phenyl]methanone is C/N=C1\CN(C(=O)c2cccc(C(F)(F)F)c2Cl)CCC1=C(N)c1ccc(F)cc1.
What is the InChIKey of [4-[amino-(4-fluorophenyl)methylidene]-3-methyliminopiperidin-1-yl]-[2-chloro-3-(trifluoromethyl)phenyl]methanone?
The InChIKey is NXMASWQKJCHDLA-MRDUQCCQSA-N. The full InChI is InChI=1S/C21H18ClF4N3O/c1-28-17-11-29(10-9-14(17)19(27)12-5-7-13(23)8-6-12)20(30)15-3-2-4-16(18(15)22)21(24,25)26/h2-8H,9-11,27H2,1H3/b19-14?,28-17+.
What are the key properties of [4-[amino-(4-fluorophenyl)methylidene]-3-methyliminopiperidin-1-yl]-[2-chloro-3-(trifluoromethyl)phenyl]methanone?
[4-[amino-(4-fluorophenyl)methylidene]-3-methyliminopiperidin-1-yl]-[2-chloro-3-(trifluoromethyl)phenyl]methanone has a molecular weight of 439.84 g/mol, XLogP of 4.78, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[amino-(4-fluorophenyl)methylidene]-3-methyliminopiperidin-1-yl]-[2-chloro-3-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 148767349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).