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

C30H38ClF2N5O3 — CID 156893484

About 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

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 (PubChem CID 156893484) has the molecular formula C30H38ClF2N5O3 and a molecular weight of 590.12 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 156893484
• Molecular Formula: C30H38ClF2N5O3
• Molecular Weight: 590.12 g/mol
• Exact Mass: 589.26
• IUPAC Name: 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
• SMILES: CC(C)(C)c1ccc(N(C(=O)C2CC(O)CN2C#N)C(C=O)c2cncc(Cl)c2)cc1.CNC1CCC(F)(F)CC1
• InChI: InChI=1S/C23H25ClN4O3.C7H13F2N/c1-23(2,3)16-4-6-18(7-5-16)28(21(13-29)15-8-17(24)11-26-10-15)22(31)20-9-19(30)12-27(20)14-25;1-10-6-2-4-7(8,9)5-3-6/h4-8,10-11,13,19-21,30H,9,12H2,1-3H3;6,10H,2-5H2,1H3
• InChIKey: FZXXAUYBOLDARD-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 109.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.12
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC(C)(C)c1ccc(N(C(=O)C2CC(O)CN2C#N)C(C=O)c2cncc(Cl)c2)cc1.CNC1CCC(F)(F)CC1.

What is the InChIKey of 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?

The InChIKey is FZXXAUYBOLDARD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O3.C7H13F2N/c1-23(2,3)16-4-6-18(7-5-16)28(21(13-29)15-8-17(24)11-26-10-15)22(31)20-9-19(30)12-27(20)14-25;1-10-6-2-4-7(8,9)5-3-6/h4-8,10-11,13,19-21,30H,9,12H2,1-3H3;6,10H,2-5H2,1H3.

What are the key properties of 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?

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 has a molecular weight of 590.12 g/mol, XLogP of 5.01, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 156893484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).