(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

C23H26F3N3O3 — CID 155058117

IUPAC(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
SMILESC/C(C(=O)N1C=CC=C(c2ccc(C(=O)N3CCO[C@@H](C)C3)cc2)C1C)=C(/N)C(F)(F)F
InChIInChI=1S/C23H26F3N3O3/c1-14-13-28(11-12-32-14)22(31)18-8-6-17(7-9-18)19-5-4-10-29(16(19)3)21(30)15(2)20(27)23(24,25)26/h4-10,14,16H,11-13,27H2,1-3H3/b20-15-/t14-,16?/m0/s1
InChIKeyMIFCJCGBEZGHJW-LFLSIGPTSA-N
MW449.47 g/mol
LogP3.47
Rot. Bonds3

About (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

(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 (PubChem CID 155058117) has the molecular formula C23H26F3N3O3 and a molecular weight of 449.47 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID155058117
Molecular FormulaC23H26F3N3O3
Molecular Weight449.47 g/mol
Exact Mass449.19
IUPAC Name(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
SMILESC/C(C(=O)N1C=CC=C(c2ccc(C(=O)N3CCO[C@@H](C)C3)cc2)C1C)=C(/N)C(F)(F)F
InChIInChI=1S/C23H26F3N3O3/c1-14-13-28(11-12-32-14)22(31)18-8-6-17(7-9-18)19-5-4-10-29(16(19)3)21(30)15(2)20(27)23(24,25)26/h4-10,14,16H,11-13,27H2,1-3H3/b20-15-/t14-,16?/m0/s1
InChIKeyMIFCJCGBEZGHJW-LFLSIGPTSA-N
XLogP3.47
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.47
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
[(2S)-2-methylmorpholin-4-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 51710382
[4-(methylamino)phenyl]-(2-methylmorpholin-4-yl)methanone
CID 62173081
3-[4-(2-methylmorpholine-4-carbonyl)phenyl]prop-2-enoic acid
CID 76907103
[5-(4-chlorophenyl)-3-pyridinyl]-[(2R)-2-methylmorpholin-4-yl]methanone
CID 136582281
N-[4-(2-methylmorpholine-4-carbonyl)phenyl]methanesulfonamide
CID 46510193
3-[2-fluoro-4-(2-methylmorpholine-4-carbonyl)phenyl]prop-2-enoic acid
CID 76913957
4-[(2R)-2-methylmorpholine-4-carbonyl]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 41247466
[4-(aminomethyl)phenyl]-(2-methyl-1,4-oxazepan-4-yl)methanone;hydrochloride
CID 119316814
(6-bromonaphthalen-2-yl)-(2-methylmorpholin-4-yl)methanone
CID 115283093
(3-amino-4-methoxyphenyl)-(2-methylmorpholin-4-yl)methanone
CID 16775016
[3-iodo-5-(trifluoromethyl)phenyl]-[(2S)-2-methylmorpholin-4-yl]methanone
CID 172647263

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C/C(C(=O)N1C=CC=C(c2ccc(C(=O)N3CCO[C@@H](C)C3)cc2)C1C)=C(/N)C(F)(F)F.
What is the InChIKey of (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?
The InChIKey is MIFCJCGBEZGHJW-LFLSIGPTSA-N. The full InChI is InChI=1S/C23H26F3N3O3/c1-14-13-28(11-12-32-14)22(31)18-8-6-17(7-9-18)19-5-4-10-29(16(19)3)21(30)15(2)20(27)23(24,25)26/h4-10,14,16H,11-13,27H2,1-3H3/b20-15-/t14-,16?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 449.47 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 155058117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).