(Z)-3-amino-4,4,4-trifluoro-1-[2-methyl-3-[4-(piperidine-1-carbonyl)phenyl]-2H-pyridin-1-yl]but-2-en-1-one

C22H24F3N3O2 — CID 155058358

IUPAC(Z)-3-amino-4,4,4-trifluoro-1-[2-methyl-3-[4-(piperidine-1-carbonyl)phenyl]-2H-pyridin-1-yl]but-2-en-1-one
SMILESCC1C(c2ccc(C(=O)N3CCCCC3)cc2)=CC=CN1C(=O)/C=C(\N)C(F)(F)F
InChIInChI=1S/C22H24F3N3O2/c1-15-18(6-5-13-28(15)20(29)14-19(26)22(23,24)25)16-7-9-17(10-8-16)21(30)27-11-3-2-4-12-27/h5-10,13-15H,2-4,11-12,26H2,1H3/b19-14-
InChIKeyVAYMSVANIAVJDD-RGEXLXHISA-N
MW419.45 g/mol
LogP3.85
Rot. Bonds3

About (Z)-3-amino-4,4,4-trifluoro-1-[2-methyl-3-[4-(piperidine-1-carbonyl)phenyl]-2H-pyridin-1-yl]but-2-en-1-one

(Z)-3-amino-4,4,4-trifluoro-1-[2-methyl-3-[4-(piperidine-1-carbonyl)phenyl]-2H-pyridin-1-yl]but-2-en-1-one (PubChem CID 155058358) has the molecular formula C22H24F3N3O2 and a molecular weight of 419.45 g/mol. Its IUPAC name is (Z)-3-amino-4,4,4-trifluoro-1-[2-methyl-3-[4-(piperidine-1-carbonyl)phenyl]-2H-pyridin-1-yl]but-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-amino-4,4,4-trifluoro-1-[2-methyl-3-[4-(piperidine-1-carbonyl)phenyl]-2H-pyridin-1-yl]but-2-en-1-one
PubChem CID155058358
Molecular FormulaC22H24F3N3O2
Molecular Weight419.45 g/mol
Exact Mass419.18
IUPAC Name(Z)-3-amino-4,4,4-trifluoro-1-[2-methyl-3-[4-(piperidine-1-carbonyl)phenyl]-2H-pyridin-1-yl]but-2-en-1-one
SMILESCC1C(c2ccc(C(=O)N3CCCCC3)cc2)=CC=CN1C(=O)/C=C(\N)C(F)(F)F
InChIInChI=1S/C22H24F3N3O2/c1-15-18(6-5-13-28(15)20(29)14-19(26)22(23,24)25)16-7-9-17(10-8-16)21(30)27-11-3-2-4-12-27/h5-10,13-15H,2-4,11-12,26H2,1H3/b19-14-
InChIKeyVAYMSVANIAVJDD-RGEXLXHISA-N
XLogP3.85
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.45
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-amino-4,4,4-trifluoro-2-methyl-1-[2-methyl-3-[4-[(2S)-2-methylmorpholine-4-carbonyl]phenyl]-2H-pyridin-1-yl]but-2-en-1-one
CID 155058117
[4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]phenyl]-piperidin-1-ylmethanone
CID 59632010
[4-(azocane-1-carbonyl)phenyl]-(azocan-1-yl)methanone
CID 3317192
4-(azacycloundecane-1-carbonyl)benzamide
CID 22253818
ethane;(4-methylphenyl)-piperidin-1-ylmethanone
CID 142182120
(4-aminophenyl)-(azepan-1-yl)methanone;hydrochloride
CID 119669539
4-(pyrrolidine-1-carbonyl)benzoic acid
CID 10932939
[4-(4-methylpiperidine-1-carbonyl)phenyl]-pyrrolidin-1-ylmethanone
CID 109044208
4-(azocane-1-carbonyl)benzenecarbothioamide
CID 28801480
[4-(1-methyltetrazol-5-yl)phenyl]-piperidin-1-ylmethanone
CID 71688434
azepan-1-yl-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone
CID 86777416
(1-methylpyridin-1-ium-4-yl)-piperidin-1-ylmethanone iodide
CID 21176229

Frequently Asked Questions

What is the IUPAC name of (Z)-3-amino-4,4,4-trifluoro-1-[2-methyl-3-[4-(piperidine-1-carbonyl)phenyl]-2H-pyridin-1-yl]but-2-en-1-one?
The IUPAC name of (Z)-3-amino-4,4,4-trifluoro-1-[2-methyl-3-[4-(piperidine-1-carbonyl)phenyl]-2H-pyridin-1-yl]but-2-en-1-one (CID 155058358) is (Z)-3-amino-4,4,4-trifluoro-1-[2-methyl-3-[4-(piperidine-1-carbonyl)phenyl]-2H-pyridin-1-yl]but-2-en-1-one.
What is the SMILES notation for (Z)-3-amino-4,4,4-trifluoro-1-[2-methyl-3-[4-(piperidine-1-carbonyl)phenyl]-2H-pyridin-1-yl]but-2-en-1-one?
The canonical SMILES for (Z)-3-amino-4,4,4-trifluoro-1-[2-methyl-3-[4-(piperidine-1-carbonyl)phenyl]-2H-pyridin-1-yl]but-2-en-1-one is CC1C(c2ccc(C(=O)N3CCCCC3)cc2)=CC=CN1C(=O)/C=C(\N)C(F)(F)F.
What is the InChIKey of (Z)-3-amino-4,4,4-trifluoro-1-[2-methyl-3-[4-(piperidine-1-carbonyl)phenyl]-2H-pyridin-1-yl]but-2-en-1-one?
The InChIKey is VAYMSVANIAVJDD-RGEXLXHISA-N. The full InChI is InChI=1S/C22H24F3N3O2/c1-15-18(6-5-13-28(15)20(29)14-19(26)22(23,24)25)16-7-9-17(10-8-16)21(30)27-11-3-2-4-12-27/h5-10,13-15H,2-4,11-12,26H2,1H3/b19-14-.
What are the key properties of (Z)-3-amino-4,4,4-trifluoro-1-[2-methyl-3-[4-(piperidine-1-carbonyl)phenyl]-2H-pyridin-1-yl]but-2-en-1-one?
(Z)-3-amino-4,4,4-trifluoro-1-[2-methyl-3-[4-(piperidine-1-carbonyl)phenyl]-2H-pyridin-1-yl]but-2-en-1-one has a molecular weight of 419.45 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-amino-4,4,4-trifluoro-1-[2-methyl-3-[4-(piperidine-1-carbonyl)phenyl]-2H-pyridin-1-yl]but-2-en-1-one is sourced from PubChem (CID 155058358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).