2-(4-tert-butyl-N-methylanilino)-N-(4,4-difluorocyclohexyl)-2-pyrazin-2-ylacetamide;4-hydroxypyrrolidine-2-carbaldehyde

C28H39F2N5O3 — CID 156893633

IUPAC2-(4-tert-butyl-N-methylanilino)-N-(4,4-difluorocyclohexyl)-2-pyrazin-2-ylacetamide;4-hydroxypyrrolidine-2-carbaldehyde
SMILESCN(c1ccc(C(C)(C)C)cc1)C(C(=O)NC1CCC(F)(F)CC1)c1cnccn1.O=CC1CC(O)CN1
InChIInChI=1S/C23H30F2N4O.C5H9NO2/c1-22(2,3)16-5-7-18(8-6-16)29(4)20(19-15-26-13-14-27-19)21(30)28-17-9-11-23(24,25)12-10-17;7-3-4-1-5(8)2-6-4/h5-8,13-15,17,20H,9-12H2,1-4H3,(H,28,30);3-6,8H,1-2H2
InChIKeyFYBUKKLKZFUUML-UHFFFAOYSA-N
MW531.65 g/mol
LogP3.55
Rot. Bonds6

About 2-(4-tert-butyl-N-methylanilino)-N-(4,4-difluorocyclohexyl)-2-pyrazin-2-ylacetamide;4-hydroxypyrrolidine-2-carbaldehyde

2-(4-tert-butyl-N-methylanilino)-N-(4,4-difluorocyclohexyl)-2-pyrazin-2-ylacetamide;4-hydroxypyrrolidine-2-carbaldehyde (PubChem CID 156893633) has the molecular formula C28H39F2N5O3 and a molecular weight of 531.65 g/mol. Its IUPAC name is 2-(4-tert-butyl-N-methylanilino)-N-(4,4-difluorocyclohexyl)-2-pyrazin-2-ylacetamide;4-hydroxypyrrolidine-2-carbaldehyde.

Molecular Properties

Compound Name2-(4-tert-butyl-N-methylanilino)-N-(4,4-difluorocyclohexyl)-2-pyrazin-2-ylacetamide;4-hydroxypyrrolidine-2-carbaldehyde
PubChem CID156893633
Molecular FormulaC28H39F2N5O3
Molecular Weight531.65 g/mol
Exact Mass531.30
IUPAC Name2-(4-tert-butyl-N-methylanilino)-N-(4,4-difluorocyclohexyl)-2-pyrazin-2-ylacetamide;4-hydroxypyrrolidine-2-carbaldehyde
SMILESCN(c1ccc(C(C)(C)C)cc1)C(C(=O)NC1CCC(F)(F)CC1)c1cnccn1.O=CC1CC(O)CN1
InChIInChI=1S/C23H30F2N4O.C5H9NO2/c1-22(2,3)16-5-7-18(8-6-16)29(4)20(19-15-26-13-14-27-19)21(30)28-17-9-11-23(24,25)12-10-17;7-3-4-1-5(8)2-6-4/h5-8,13-15,17,20H,9-12H2,1-4H3,(H,28,30);3-6,8H,1-2H2
InChIKeyFYBUKKLKZFUUML-UHFFFAOYSA-N
XLogP3.55
TPSA107.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.65
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(4-tert-butyl-N-methylanilino)-2-(4-cyano-3-pyridinyl)-N-cyclohexylacetamide;4-hydroxypyrrolidine-2-carbaldehyde
CID 156892886
N-(4-tert-butylphenyl)-N-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-pyridin-3-ylethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 156893200
N-(4-tert-butylphenyl)-N-[1-(4-cyano-3-pyridinyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 156892921
2-(4-tert-butyl-N-methylanilino)-N-(4,4-difluorocyclohexyl)-2-(2,4-dimethyl-3-pyridinyl)acetamide
CID 156892842
(2R,4R)-N-(4-tert-butylphenyl)-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(2-fluoro-3-pyridinyl)-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 166040440
N-cyclohexyl-2-[methyl-(3-methyl-1H-indol-6-yl)amino]-2-pyridin-3-ylacetamide;4-hydroxypyrrolidine-2-carbaldehyde
CID 156893615
2-(4-tert-butyl-N-methylanilino)-N-(4,4-difluorocyclohexyl)-2-[5-(trifluoromethyl)-3-pyridinyl]acetamide;2-formyl-4-hydroxypyrrolidine-1-carbonitrile
CID 156892529
(Z,3E)-2-(4-tert-butyl-N-methylanilino)-N-cyclopropyl-3-[(methylideneamino)methylidene]hex-4-enamide;4-hydroxypyrrolidine-2-carbaldehyde
CID 156894299
2-(4-tert-butyl-N-methylanilino)-N-cyclohexyl-2-[5-(trifluoromethyl)-3-pyridinyl]acetamide;pyrrolidine-2-carbaldehyde
CID 156892717
N-(4-tert-butylphenyl)-N-[1-[(4,4-difluorocyclohexyl)amino]-1-oxo-2-pyrazin-2-ylpropan-2-yl]-4-methoxypyrrolidine-2-carboxamide
CID 156893071
N-(4-tert-butylphenyl)-N-[2-(cyclohexylamino)-2-oxo-1-pyrazin-2-ylethyl]benzamide
CID 166332793
N-(4-tert-butylphenyl)-N-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-pyridin-3-ylethyl]-4-methoxypyrrolidine-2-carboxamide
CID 166041090

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butyl-N-methylanilino)-N-(4,4-difluorocyclohexyl)-2-pyrazin-2-ylacetamide;4-hydroxypyrrolidine-2-carbaldehyde?
The IUPAC name of 2-(4-tert-butyl-N-methylanilino)-N-(4,4-difluorocyclohexyl)-2-pyrazin-2-ylacetamide;4-hydroxypyrrolidine-2-carbaldehyde (CID 156893633) is 2-(4-tert-butyl-N-methylanilino)-N-(4,4-difluorocyclohexyl)-2-pyrazin-2-ylacetamide;4-hydroxypyrrolidine-2-carbaldehyde.
What is the SMILES notation for 2-(4-tert-butyl-N-methylanilino)-N-(4,4-difluorocyclohexyl)-2-pyrazin-2-ylacetamide;4-hydroxypyrrolidine-2-carbaldehyde?
The canonical SMILES for 2-(4-tert-butyl-N-methylanilino)-N-(4,4-difluorocyclohexyl)-2-pyrazin-2-ylacetamide;4-hydroxypyrrolidine-2-carbaldehyde is CN(c1ccc(C(C)(C)C)cc1)C(C(=O)NC1CCC(F)(F)CC1)c1cnccn1.O=CC1CC(O)CN1.
What is the InChIKey of 2-(4-tert-butyl-N-methylanilino)-N-(4,4-difluorocyclohexyl)-2-pyrazin-2-ylacetamide;4-hydroxypyrrolidine-2-carbaldehyde?
The InChIKey is FYBUKKLKZFUUML-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F2N4O.C5H9NO2/c1-22(2,3)16-5-7-18(8-6-16)29(4)20(19-15-26-13-14-27-19)21(30)28-17-9-11-23(24,25)12-10-17;7-3-4-1-5(8)2-6-4/h5-8,13-15,17,20H,9-12H2,1-4H3,(H,28,30);3-6,8H,1-2H2.
What are the key properties of 2-(4-tert-butyl-N-methylanilino)-N-(4,4-difluorocyclohexyl)-2-pyrazin-2-ylacetamide;4-hydroxypyrrolidine-2-carbaldehyde?
2-(4-tert-butyl-N-methylanilino)-N-(4,4-difluorocyclohexyl)-2-pyrazin-2-ylacetamide;4-hydroxypyrrolidine-2-carbaldehyde has a molecular weight of 531.65 g/mol, XLogP of 3.55, 6 rotatable bonds, 3 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-pyrazin-2-ylacetamide;4-hydroxypyrrolidine-2-carbaldehyde is sourced from PubChem (CID 156893633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).