N-[3-[3-[3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]phenoxy]-1-[(2-fluoro-4-methylphenyl)methylamino]-1-oxopropan-2-yl]-3-hydroxy-2-(2,2,2-trifluoroethylamino)butanamide

C31H37F4N5O5 — CID 135236624

About N-[3-[3-[3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]phenoxy]-1-[(2-fluoro-4-methylphenyl)methylamino]-1-oxopropan-2-yl]-3-hydroxy-2-(2,2,2-trifluoroethylamino)butanamide

N-[3-[3-[3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]phenoxy]-1-[(2-fluoro-4-methylphenyl)methylamino]-1-oxopropan-2-yl]-3-hydroxy-2-(2,2,2-trifluoroethylamino)butanamide (PubChem CID 135236624) has the molecular formula C31H37F4N5O5 and a molecular weight of 635.66 g/mol. Its IUPAC name is N-[3-[3-[3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]phenoxy]-1-[(2-fluoro-4-methylphenyl)methylamino]-1-oxopropan-2-yl]-3-hydroxy-2-(2,2,2-trifluoroethylamino)butanamide.

Molecular Properties

• Compound Name: N-[3-[3-[3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]phenoxy]-1-[(2-fluoro-4-methylphenyl)methylamino]-1-oxopropan-2-yl]-3-hydroxy-2-(2,2,2-trifluoroethylamino)butanamide
• PubChem CID: 135236624
• Molecular Formula: C31H37F4N5O5
• Molecular Weight: 635.66 g/mol
• Exact Mass: 635.27
• IUPAC Name: N-[3-[3-[3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]phenoxy]-1-[(2-fluoro-4-methylphenyl)methylamino]-1-oxopropan-2-yl]-3-hydroxy-2-(2,2,2-trifluoroethylamino)butanamide
• SMILES: Cc1ccc(CNC(=O)C(COc2cccc(C=C(C#N)C(=O)NC(C)(C)C)c2)NC(=O)C(NCC(F)(F)F)C(C)O)c(F)c1
• InChI: InChI=1S/C31H37F4N5O5/c1-18-9-10-21(24(32)11-18)15-37-28(43)25(39-29(44)26(19(2)41)38-17-31(33,34)35)16-45-23-8-6-7-20(13-23)12-22(14-36)27(42)40-30(3,4)5/h6-13,19,25-26,38,41H,15-17H2,1-5H3,(H,37,43)(H,39,44)(H,40,42)
• InChIKey: BYJJATUYRSTBLR-UHFFFAOYSA-N
• XLogP: 3.04
• TPSA: 152.58 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	635.66
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]phenoxy]-1-[(2-fluoro-4-methylphenyl)methylamino]-1-oxopropan-2-yl]-3-hydroxy-2-(2,2,2-trifluoroethylamino)butanamide?

The IUPAC name of N-[3-[3-[3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]phenoxy]-1-[(2-fluoro-4-methylphenyl)methylamino]-1-oxopropan-2-yl]-3-hydroxy-2-(2,2,2-trifluoroethylamino)butanamide (CID 135236624) is N-[3-[3-[3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]phenoxy]-1-[(2-fluoro-4-methylphenyl)methylamino]-1-oxopropan-2-yl]-3-hydroxy-2-(2,2,2-trifluoroethylamino)butanamide.

What is the SMILES notation for N-[3-[3-[3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]phenoxy]-1-[(2-fluoro-4-methylphenyl)methylamino]-1-oxopropan-2-yl]-3-hydroxy-2-(2,2,2-trifluoroethylamino)butanamide?

The canonical SMILES for N-[3-[3-[3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]phenoxy]-1-[(2-fluoro-4-methylphenyl)methylamino]-1-oxopropan-2-yl]-3-hydroxy-2-(2,2,2-trifluoroethylamino)butanamide is Cc1ccc(CNC(=O)C(COc2cccc(C=C(C#N)C(=O)NC(C)(C)C)c2)NC(=O)C(NCC(F)(F)F)C(C)O)c(F)c1.

What is the InChIKey of N-[3-[3-[3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]phenoxy]-1-[(2-fluoro-4-methylphenyl)methylamino]-1-oxopropan-2-yl]-3-hydroxy-2-(2,2,2-trifluoroethylamino)butanamide?

The InChIKey is BYJJATUYRSTBLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37F4N5O5/c1-18-9-10-21(24(32)11-18)15-37-28(43)25(39-29(44)26(19(2)41)38-17-31(33,34)35)16-45-23-8-6-7-20(13-23)12-22(14-36)27(42)40-30(3,4)5/h6-13,19,25-26,38,41H,15-17H2,1-5H3,(H,37,43)(H,39,44)(H,40,42).

What are the key properties of N-[3-[3-[3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]phenoxy]-1-[(2-fluoro-4-methylphenyl)methylamino]-1-oxopropan-2-yl]-3-hydroxy-2-(2,2,2-trifluoroethylamino)butanamide?

N-[3-[3-[3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]phenoxy]-1-[(2-fluoro-4-methylphenyl)methylamino]-1-oxopropan-2-yl]-3-hydroxy-2-(2,2,2-trifluoroethylamino)butanamide has a molecular weight of 635.66 g/mol, XLogP of 3.04, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-[3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]phenoxy]-1-[(2-fluoro-4-methylphenyl)methylamino]-1-oxopropan-2-yl]-3-hydroxy-2-(2,2,2-trifluoroethylamino)butanamide is sourced from PubChem (CID 135236624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).