4-[[1-(3-tert-butylphenyl)-4-[2-(methylamino)-2-oxoethylidene]cyclohexyl]amino]-2-[(3,5-difluorophenyl)methyl]-3-hydroxy-N-methylbutanamide

C31H41F2N3O3 — CID 11591970

About 4-[[1-(3-tert-butylphenyl)-4-[2-(methylamino)-2-oxoethylidene]cyclohexyl]amino]-2-[(3,5-difluorophenyl)methyl]-3-hydroxy-N-methylbutanamide

4-[[1-(3-tert-butylphenyl)-4-[2-(methylamino)-2-oxoethylidene]cyclohexyl]amino]-2-[(3,5-difluorophenyl)methyl]-3-hydroxy-N-methylbutanamide (PubChem CID 11591970) has the molecular formula C31H41F2N3O3 and a molecular weight of 541.68 g/mol. Its IUPAC name is 4-[[1-(3-tert-butylphenyl)-4-[2-(methylamino)-2-oxoethylidene]cyclohexyl]amino]-2-[(3,5-difluorophenyl)methyl]-3-hydroxy-N-methylbutanamide.

Molecular Properties

• Compound Name: 4-[[1-(3-tert-butylphenyl)-4-[2-(methylamino)-2-oxoethylidene]cyclohexyl]amino]-2-[(3,5-difluorophenyl)methyl]-3-hydroxy-N-methylbutanamide
• PubChem CID: 11591970
• Molecular Formula: C31H41F2N3O3
• Molecular Weight: 541.68 g/mol
• Exact Mass: 541.31
• IUPAC Name: 4-[[1-(3-tert-butylphenyl)-4-[2-(methylamino)-2-oxoethylidene]cyclohexyl]amino]-2-[(3,5-difluorophenyl)methyl]-3-hydroxy-N-methylbutanamide
• SMILES: CNC(=O)C=C1CCC(NCC(O)C(Cc2cc(F)cc(F)c2)C(=O)NC)(c2cccc(C(C)(C)C)c2)CC1
• InChI: InChI=1S/C31H41F2N3O3/c1-30(2,3)22-7-6-8-23(17-22)31(11-9-20(10-12-31)16-28(38)34-4)36-19-27(37)26(29(39)35-5)15-21-13-24(32)18-25(33)14-21/h6-8,13-14,16-18,26-27,36-37H,9-12,15,19H2,1-5H3,(H,34,38)(H,35,39)/b20-16-
• InChIKey: FEWYQVBYBATYCJ-SILNSSARSA-N
• XLogP: 4.26
• TPSA: 90.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.68
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(3-tert-butylphenyl)-4-[2-(methylamino)-2-oxoethylidene]cyclohexyl]amino]-2-[(3,5-difluorophenyl)methyl]-3-hydroxy-N-methylbutanamide?

The IUPAC name of 4-[[1-(3-tert-butylphenyl)-4-[2-(methylamino)-2-oxoethylidene]cyclohexyl]amino]-2-[(3,5-difluorophenyl)methyl]-3-hydroxy-N-methylbutanamide (CID 11591970) is 4-[[1-(3-tert-butylphenyl)-4-[2-(methylamino)-2-oxoethylidene]cyclohexyl]amino]-2-[(3,5-difluorophenyl)methyl]-3-hydroxy-N-methylbutanamide.

What is the SMILES notation for 4-[[1-(3-tert-butylphenyl)-4-[2-(methylamino)-2-oxoethylidene]cyclohexyl]amino]-2-[(3,5-difluorophenyl)methyl]-3-hydroxy-N-methylbutanamide?

The canonical SMILES for 4-[[1-(3-tert-butylphenyl)-4-[2-(methylamino)-2-oxoethylidene]cyclohexyl]amino]-2-[(3,5-difluorophenyl)methyl]-3-hydroxy-N-methylbutanamide is CNC(=O)C=C1CCC(NCC(O)C(Cc2cc(F)cc(F)c2)C(=O)NC)(c2cccc(C(C)(C)C)c2)CC1.

What is the InChIKey of 4-[[1-(3-tert-butylphenyl)-4-[2-(methylamino)-2-oxoethylidene]cyclohexyl]amino]-2-[(3,5-difluorophenyl)methyl]-3-hydroxy-N-methylbutanamide?

The InChIKey is FEWYQVBYBATYCJ-SILNSSARSA-N. The full InChI is InChI=1S/C31H41F2N3O3/c1-30(2,3)22-7-6-8-23(17-22)31(11-9-20(10-12-31)16-28(38)34-4)36-19-27(37)26(29(39)35-5)15-21-13-24(32)18-25(33)14-21/h6-8,13-14,16-18,26-27,36-37H,9-12,15,19H2,1-5H3,(H,34,38)(H,35,39)/b20-16-.

What are the key properties of 4-[[1-(3-tert-butylphenyl)-4-[2-(methylamino)-2-oxoethylidene]cyclohexyl]amino]-2-[(3,5-difluorophenyl)methyl]-3-hydroxy-N-methylbutanamide?

4-[[1-(3-tert-butylphenyl)-4-[2-(methylamino)-2-oxoethylidene]cyclohexyl]amino]-2-[(3,5-difluorophenyl)methyl]-3-hydroxy-N-methylbutanamide has a molecular weight of 541.68 g/mol, XLogP of 4.26, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-(3-tert-butylphenyl)-4-[2-(methylamino)-2-oxoethylidene]cyclohexyl]amino]-2-[(3,5-difluorophenyl)methyl]-3-hydroxy-N-methylbutanamide is sourced from PubChem (CID 11591970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).