1-[4-[4-[(1S)-1-[[(2S)-1-(cyanomethylamino)-4-fluoro-4-methyl-1-oxopentan-2-yl]amino]-2,2,2-trifluoroethyl]phenyl]phenyl]-N-cyclopropylcyclopropane-1-carboxamide

C29H32F4N4O2 — CID 11376203

About 1-[4-[4-[(1S)-1-[[(2S)-1-(cyanomethylamino)-4-fluoro-4-methyl-1-oxopentan-2-yl]amino]-2,2,2-trifluoroethyl]phenyl]phenyl]-N-cyclopropylcyclopropane-1-carboxamide

1-[4-[4-[(1S)-1-[[(2S)-1-(cyanomethylamino)-4-fluoro-4-methyl-1-oxopentan-2-yl]amino]-2,2,2-trifluoroethyl]phenyl]phenyl]-N-cyclopropylcyclopropane-1-carboxamide (PubChem CID 11376203) has the molecular formula C29H32F4N4O2 and a molecular weight of 544.59 g/mol. Its IUPAC name is 1-[4-[4-[(1S)-1-[[(2S)-1-(cyanomethylamino)-4-fluoro-4-methyl-1-oxopentan-2-yl]amino]-2,2,2-trifluoroethyl]phenyl]phenyl]-N-cyclopropylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 1-[4-[4-[(1S)-1-[[(2S)-1-(cyanomethylamino)-4-fluoro-4-methyl-1-oxopentan-2-yl]amino]-2,2,2-trifluoroethyl]phenyl]phenyl]-N-cyclopropylcyclopropane-1-carboxamide
• PubChem CID: 11376203
• Molecular Formula: C29H32F4N4O2
• Molecular Weight: 544.59 g/mol
• Exact Mass: 544.25
• IUPAC Name: 1-[4-[4-[(1S)-1-[[(2S)-1-(cyanomethylamino)-4-fluoro-4-methyl-1-oxopentan-2-yl]amino]-2,2,2-trifluoroethyl]phenyl]phenyl]-N-cyclopropylcyclopropane-1-carboxamide
• SMILES: CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(C3(C(=O)NC4CC4)CC3)cc2)cc1)C(F)(F)F)C(=O)NCC#N
• InChI: InChI=1S/C29H32F4N4O2/c1-27(2,30)17-23(25(38)35-16-15-34)37-24(29(31,32)33)20-5-3-18(4-6-20)19-7-9-21(10-8-19)28(13-14-28)26(39)36-22-11-12-22/h3-10,22-24,37H,11-14,16-17H2,1-2H3,(H,35,38)(H,36,39)/t23-,24-/m0/s1
• InChIKey: PUIBMGOSSYDTQL-ZEQRLZLVSA-N
• XLogP: 5.00
• TPSA: 94.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.59
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(1S)-1-[[(2S)-1-(cyanomethylamino)-4-fluoro-4-methyl-1-oxopentan-2-yl]amino]-2,2,2-trifluoroethyl]phenyl]phenyl]-N-cyclopropylcyclopropane-1-carboxamide?

The IUPAC name of 1-[4-[4-[(1S)-1-[[(2S)-1-(cyanomethylamino)-4-fluoro-4-methyl-1-oxopentan-2-yl]amino]-2,2,2-trifluoroethyl]phenyl]phenyl]-N-cyclopropylcyclopropane-1-carboxamide (CID 11376203) is 1-[4-[4-[(1S)-1-[[(2S)-1-(cyanomethylamino)-4-fluoro-4-methyl-1-oxopentan-2-yl]amino]-2,2,2-trifluoroethyl]phenyl]phenyl]-N-cyclopropylcyclopropane-1-carboxamide.

What is the SMILES notation for 1-[4-[4-[(1S)-1-[[(2S)-1-(cyanomethylamino)-4-fluoro-4-methyl-1-oxopentan-2-yl]amino]-2,2,2-trifluoroethyl]phenyl]phenyl]-N-cyclopropylcyclopropane-1-carboxamide?

The canonical SMILES for 1-[4-[4-[(1S)-1-[[(2S)-1-(cyanomethylamino)-4-fluoro-4-methyl-1-oxopentan-2-yl]amino]-2,2,2-trifluoroethyl]phenyl]phenyl]-N-cyclopropylcyclopropane-1-carboxamide is CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(C3(C(=O)NC4CC4)CC3)cc2)cc1)C(F)(F)F)C(=O)NCC#N.

What is the InChIKey of 1-[4-[4-[(1S)-1-[[(2S)-1-(cyanomethylamino)-4-fluoro-4-methyl-1-oxopentan-2-yl]amino]-2,2,2-trifluoroethyl]phenyl]phenyl]-N-cyclopropylcyclopropane-1-carboxamide?

The InChIKey is PUIBMGOSSYDTQL-ZEQRLZLVSA-N. The full InChI is InChI=1S/C29H32F4N4O2/c1-27(2,30)17-23(25(38)35-16-15-34)37-24(29(31,32)33)20-5-3-18(4-6-20)19-7-9-21(10-8-19)28(13-14-28)26(39)36-22-11-12-22/h3-10,22-24,37H,11-14,16-17H2,1-2H3,(H,35,38)(H,36,39)/t23-,24-/m0/s1.

What are the key properties of 1-[4-[4-[(1S)-1-[[(2S)-1-(cyanomethylamino)-4-fluoro-4-methyl-1-oxopentan-2-yl]amino]-2,2,2-trifluoroethyl]phenyl]phenyl]-N-cyclopropylcyclopropane-1-carboxamide?

1-[4-[4-[(1S)-1-[[(2S)-1-(cyanomethylamino)-4-fluoro-4-methyl-1-oxopentan-2-yl]amino]-2,2,2-trifluoroethyl]phenyl]phenyl]-N-cyclopropylcyclopropane-1-carboxamide has a molecular weight of 544.59 g/mol, XLogP of 5.00, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[(1S)-1-[[(2S)-1-(cyanomethylamino)-4-fluoro-4-methyl-1-oxopentan-2-yl]amino]-2,2,2-trifluoroethyl]phenyl]phenyl]-N-cyclopropylcyclopropane-1-carboxamide is sourced from PubChem (CID 11376203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).