(1Z)-1-amino-1-[5,5-dimethyl-1-(thiophene-2-carbonyl)-4-[[4-(trifluoromethyl)phenyl]methylimino]piperidin-3-ylidene]propan-2-one

C23H24F3N3O2S — CID 169116855

IUPAC(1Z)-1-amino-1-[5,5-dimethyl-1-(thiophene-2-carbonyl)-4-[[4-(trifluoromethyl)phenyl]methylimino]piperidin-3-ylidene]propan-2-one
SMILESCC(=O)/C(N)=C1\CN(C(=O)c2cccs2)CC(C)(C)\C1=N/Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H24F3N3O2S/c1-14(30)19(27)17-12-29(21(31)18-5-4-10-32-18)13-22(2,3)20(17)28-11-15-6-8-16(9-7-15)23(24,25)26/h4-10H,11-13,27H2,1-3H3/b19-17-,28-20-
InChIKeyMVAPIHSEUSIEQF-HEVYIGSHSA-N
MW463.53 g/mol
LogP4.69
Rot. Bonds4

About (1Z)-1-amino-1-[5,5-dimethyl-1-(thiophene-2-carbonyl)-4-[[4-(trifluoromethyl)phenyl]methylimino]piperidin-3-ylidene]propan-2-one

(1Z)-1-amino-1-[5,5-dimethyl-1-(thiophene-2-carbonyl)-4-[[4-(trifluoromethyl)phenyl]methylimino]piperidin-3-ylidene]propan-2-one (PubChem CID 169116855) has the molecular formula C23H24F3N3O2S and a molecular weight of 463.53 g/mol. Its IUPAC name is (1Z)-1-amino-1-[5,5-dimethyl-1-(thiophene-2-carbonyl)-4-[[4-(trifluoromethyl)phenyl]methylimino]piperidin-3-ylidene]propan-2-one.

Molecular Properties

Compound Name(1Z)-1-amino-1-[5,5-dimethyl-1-(thiophene-2-carbonyl)-4-[[4-(trifluoromethyl)phenyl]methylimino]piperidin-3-ylidene]propan-2-one
PubChem CID169116855
Molecular FormulaC23H24F3N3O2S
Molecular Weight463.53 g/mol
Exact Mass463.15
IUPAC Name(1Z)-1-amino-1-[5,5-dimethyl-1-(thiophene-2-carbonyl)-4-[[4-(trifluoromethyl)phenyl]methylimino]piperidin-3-ylidene]propan-2-one
SMILESCC(=O)/C(N)=C1\CN(C(=O)c2cccs2)CC(C)(C)\C1=N/Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H24F3N3O2S/c1-14(30)19(27)17-12-29(21(31)18-5-4-10-32-18)13-22(2,3)20(17)28-11-15-6-8-16(9-7-15)23(24,25)26/h4-10H,11-13,27H2,1-3H3/b19-17-,28-20-
InChIKeyMVAPIHSEUSIEQF-HEVYIGSHSA-N
XLogP4.69
TPSA75.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.53
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

thiophen-2-yl-(2,2,6-trimethylmorpholin-4-yl)methanone
CID 48688223
thiophen-2-yl-[(2S)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazolidin-3-yl]methanone
CID 815293
1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 60635968
[6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-thiophen-2-ylmethanone
CID 114781574
thiophen-2-yl-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]methanone
CID 1469592
(3,3-difluoropyrrolidin-1-yl)-thiophen-2-ylmethanone
CID 122269158
(4-methylpiperazin-1-yl)-thiophen-2-ylmethanone;propane
CID 142296627
(4,4-diethylpiperidin-1-yl)-thiophen-2-ylmethanone
CID 64592496
N-[(Z)-1-thiophen-2-ylethylideneamino]-4-(trifluoromethyl)benzamide
CID 6382408
(2S)-4-(thiophene-2-carbonyl)piperazin-1-ium-2-carboxamide
CID 7165044
2-amino-2-methyl-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]butan-1-one
CID 79805632
N-[[4-(2,2-dimethylmorpholine-4-carbonyl)phenyl]methyl]thiophene-2-carboxamide
CID 86998391

Frequently Asked Questions

What is the IUPAC name of (1Z)-1-amino-1-[5,5-dimethyl-1-(thiophene-2-carbonyl)-4-[[4-(trifluoromethyl)phenyl]methylimino]piperidin-3-ylidene]propan-2-one?
The IUPAC name of (1Z)-1-amino-1-[5,5-dimethyl-1-(thiophene-2-carbonyl)-4-[[4-(trifluoromethyl)phenyl]methylimino]piperidin-3-ylidene]propan-2-one (CID 169116855) is (1Z)-1-amino-1-[5,5-dimethyl-1-(thiophene-2-carbonyl)-4-[[4-(trifluoromethyl)phenyl]methylimino]piperidin-3-ylidene]propan-2-one.
What is the SMILES notation for (1Z)-1-amino-1-[5,5-dimethyl-1-(thiophene-2-carbonyl)-4-[[4-(trifluoromethyl)phenyl]methylimino]piperidin-3-ylidene]propan-2-one?
The canonical SMILES for (1Z)-1-amino-1-[5,5-dimethyl-1-(thiophene-2-carbonyl)-4-[[4-(trifluoromethyl)phenyl]methylimino]piperidin-3-ylidene]propan-2-one is CC(=O)/C(N)=C1\CN(C(=O)c2cccs2)CC(C)(C)\C1=N/Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of (1Z)-1-amino-1-[5,5-dimethyl-1-(thiophene-2-carbonyl)-4-[[4-(trifluoromethyl)phenyl]methylimino]piperidin-3-ylidene]propan-2-one?
The InChIKey is MVAPIHSEUSIEQF-HEVYIGSHSA-N. The full InChI is InChI=1S/C23H24F3N3O2S/c1-14(30)19(27)17-12-29(21(31)18-5-4-10-32-18)13-22(2,3)20(17)28-11-15-6-8-16(9-7-15)23(24,25)26/h4-10H,11-13,27H2,1-3H3/b19-17-,28-20-.
What are the key properties of (1Z)-1-amino-1-[5,5-dimethyl-1-(thiophene-2-carbonyl)-4-[[4-(trifluoromethyl)phenyl]methylimino]piperidin-3-ylidene]propan-2-one?
(1Z)-1-amino-1-[5,5-dimethyl-1-(thiophene-2-carbonyl)-4-[[4-(trifluoromethyl)phenyl]methylimino]piperidin-3-ylidene]propan-2-one has a molecular weight of 463.53 g/mol, XLogP of 4.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-1-amino-1-[5,5-dimethyl-1-(thiophene-2-carbonyl)-4-[[4-(trifluoromethyl)phenyl]methylimino]piperidin-3-ylidene]propan-2-one is sourced from PubChem (CID 169116855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).