2-(4-tert-butyl-N-methylanilino)-N-(4,4-difluorocyclohexyl)-2-[5-(trifluoromethyl)-3-pyridinyl]acetamide;2-formyl-4-hydroxypyrrolidine-1-carbonitrile

C31H38F5N5O3 — CID 156892529

IUPAC2-(4-tert-butyl-N-methylanilino)-N-(4,4-difluorocyclohexyl)-2-[5-(trifluoromethyl)-3-pyridinyl]acetamide;2-formyl-4-hydroxypyrrolidine-1-carbonitrile
SMILESCN(c1ccc(C(C)(C)C)cc1)C(C(=O)NC1CCC(F)(F)CC1)c1cncc(C(F)(F)F)c1.N#CN1CC(O)CC1C=O
InChIInChI=1S/C25H30F5N3O.C6H8N2O2/c1-23(2,3)17-5-7-20(8-6-17)33(4)21(16-13-18(15-31-14-16)25(28,29)30)22(34)32-19-9-11-24(26,27)12-10-19;7-4-8-2-6(10)1-5(8)3-9/h5-8,13-15,19,21H,9-12H2,1-4H3,(H,32,34);3,5-6,10H,1-2H2
InChIKeyAERUTYATYOKULF-UHFFFAOYSA-N
MW623.67 g/mol
LogP5.37
Rot. Bonds6

About 2-(4-tert-butyl-N-methylanilino)-N-(4,4-difluorocyclohexyl)-2-[5-(trifluoromethyl)-3-pyridinyl]acetamide;2-formyl-4-hydroxypyrrolidine-1-carbonitrile

2-(4-tert-butyl-N-methylanilino)-N-(4,4-difluorocyclohexyl)-2-[5-(trifluoromethyl)-3-pyridinyl]acetamide;2-formyl-4-hydroxypyrrolidine-1-carbonitrile (PubChem CID 156892529) has the molecular formula C31H38F5N5O3 and a molecular weight of 623.67 g/mol. Its IUPAC name is 2-(4-tert-butyl-N-methylanilino)-N-(4,4-difluorocyclohexyl)-2-[5-(trifluoromethyl)-3-pyridinyl]acetamide;2-formyl-4-hydroxypyrrolidine-1-carbonitrile.

Molecular Properties

Compound Name2-(4-tert-butyl-N-methylanilino)-N-(4,4-difluorocyclohexyl)-2-[5-(trifluoromethyl)-3-pyridinyl]acetamide;2-formyl-4-hydroxypyrrolidine-1-carbonitrile
PubChem CID156892529
Molecular FormulaC31H38F5N5O3
Molecular Weight623.67 g/mol
Exact Mass623.29
IUPAC Name2-(4-tert-butyl-N-methylanilino)-N-(4,4-difluorocyclohexyl)-2-[5-(trifluoromethyl)-3-pyridinyl]acetamide;2-formyl-4-hydroxypyrrolidine-1-carbonitrile
SMILESCN(c1ccc(C(C)(C)C)cc1)C(C(=O)NC1CCC(F)(F)CC1)c1cncc(C(F)(F)F)c1.N#CN1CC(O)CC1C=O
InChIInChI=1S/C25H30F5N3O.C6H8N2O2/c1-23(2,3)17-5-7-20(8-6-17)33(4)21(16-13-18(15-31-14-16)25(28,29)30)22(34)32-19-9-11-24(26,27)12-10-19;7-4-8-2-6(10)1-5(8)3-9/h5-8,13-15,19,21H,9-12H2,1-4H3,(H,32,34);3,5-6,10H,1-2H2
InChIKeyAERUTYATYOKULF-UHFFFAOYSA-N
XLogP5.37
TPSA109.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.67
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Analyze 2-(4-tert-butyl-N-methylanilino)-N-(4,4-difluorocyclohexyl)-2-[5-(trifluoromethyl)-3-pyridinyl]acetamide;2-formyl-4-hydroxypyrrolidine-1-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4,4-difluorocyclohexyl)-2-(5-fluoro-3-pyridinyl)-2-[methyl-(3-methyl-1H-indol-6-yl)amino]acetamide;2-formyl-4-hydroxypyrrolidine-1-carbonitrile
CID 156893541
(2R,4R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-methyl-3-pyridinyl)-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 167550304
2-(4-tert-butyl-N-methylanilino)-N-cyclohexyl-2-(5-fluoro-3-pyridinyl)acetamide;2-formylpyrrolidine-1-carbonitrile
CID 156893144
4,4-difluoro-N-methylcyclohexan-1-amine;2-(5-fluoro-3-pyridinyl)-2-[N-methyl-4-[1-(trifluoromethyl)cyclopropyl]anilino]acetaldehyde;2-formyl-4-hydroxypyrrolidine-1-carbonitrile
CID 156894674
2-(4-tert-butyl-N-methylanilino)-N-cyclohexyl-2-[5-(trifluoromethyl)-3-pyridinyl]acetamide;pyrrolidine-2-carbaldehyde
CID 156892717
N-cyclohexyl-2-(N-methylanilino)-2-[4-(trifluoromethyl)-3-pyridinyl]acetamide;2-formyl-4-hydroxypyrrolidine-1-carbonitrile
CID 156893121
N-cyclohexyl-2-(4-cyclopropyl-3-fluoro-N-methylanilino)-2-pyridin-3-ylacetamide;2-formyl-4-hydroxypyrrolidine-1-carbonitrile
CID 156892625
N-(4-tert-butylphenyl)-N-[1-(5-chloro-3-pyridinyl)-2-oxoethyl]-1-cyano-4-hydroxypyrrolidine-2-carboxamide;4,4-difluoro-N-methylcyclohexan-1-amine
CID 156893484
2-(4-tert-butyl-3-fluoro-N-methylanilino)-N-(4,4-difluorocyclohexyl)-2-(5-fluoro-3-pyridinyl)acetamide
CID 156893725
2-(4-tert-butyl-N-methylanilino)-N-cyclohexyl-2-pyridin-3-ylacetamide;2-formyl-3-hydroxyazetidine-1-carbonitrile
CID 156894115
2-(4-tert-butyl-N-methylanilino)-N-(oxan-4-yl)-2-pyridin-3-ylacetamide;2-formylpyrrolidine-1-carbonitrile
CID 156893133
2-(4-tert-butyl-N-methylanilino)-N-(4,4-difluorocyclohexyl)-2-pyrazin-2-ylacetamide;4-hydroxypyrrolidine-2-carbaldehyde
CID 156893633

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butyl-N-methylanilino)-N-(4,4-difluorocyclohexyl)-2-[5-(trifluoromethyl)-3-pyridinyl]acetamide;2-formyl-4-hydroxypyrrolidine-1-carbonitrile?
The IUPAC name of 2-(4-tert-butyl-N-methylanilino)-N-(4,4-difluorocyclohexyl)-2-[5-(trifluoromethyl)-3-pyridinyl]acetamide;2-formyl-4-hydroxypyrrolidine-1-carbonitrile (CID 156892529) is 2-(4-tert-butyl-N-methylanilino)-N-(4,4-difluorocyclohexyl)-2-[5-(trifluoromethyl)-3-pyridinyl]acetamide;2-formyl-4-hydroxypyrrolidine-1-carbonitrile.
What is the SMILES notation for 2-(4-tert-butyl-N-methylanilino)-N-(4,4-difluorocyclohexyl)-2-[5-(trifluoromethyl)-3-pyridinyl]acetamide;2-formyl-4-hydroxypyrrolidine-1-carbonitrile?
The canonical SMILES for 2-(4-tert-butyl-N-methylanilino)-N-(4,4-difluorocyclohexyl)-2-[5-(trifluoromethyl)-3-pyridinyl]acetamide;2-formyl-4-hydroxypyrrolidine-1-carbonitrile is CN(c1ccc(C(C)(C)C)cc1)C(C(=O)NC1CCC(F)(F)CC1)c1cncc(C(F)(F)F)c1.N#CN1CC(O)CC1C=O.
What is the InChIKey of 2-(4-tert-butyl-N-methylanilino)-N-(4,4-difluorocyclohexyl)-2-[5-(trifluoromethyl)-3-pyridinyl]acetamide;2-formyl-4-hydroxypyrrolidine-1-carbonitrile?
The InChIKey is AERUTYATYOKULF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F5N3O.C6H8N2O2/c1-23(2,3)17-5-7-20(8-6-17)33(4)21(16-13-18(15-31-14-16)25(28,29)30)22(34)32-19-9-11-24(26,27)12-10-19;7-4-8-2-6(10)1-5(8)3-9/h5-8,13-15,19,21H,9-12H2,1-4H3,(H,32,34);3,5-6,10H,1-2H2.
What are the key properties of 2-(4-tert-butyl-N-methylanilino)-N-(4,4-difluorocyclohexyl)-2-[5-(trifluoromethyl)-3-pyridinyl]acetamide;2-formyl-4-hydroxypyrrolidine-1-carbonitrile?
2-(4-tert-butyl-N-methylanilino)-N-(4,4-difluorocyclohexyl)-2-[5-(trifluoromethyl)-3-pyridinyl]acetamide;2-formyl-4-hydroxypyrrolidine-1-carbonitrile has a molecular weight of 623.67 g/mol, XLogP of 5.37, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butyl-N-methylanilino)-N-(4,4-difluorocyclohexyl)-2-[5-(trifluoromethyl)-3-pyridinyl]acetamide;2-formyl-4-hydroxypyrrolidine-1-carbonitrile is sourced from PubChem (CID 156892529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).