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

C32H36F4N4O2 — CID 11410658

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

1-[4-[4-[(1S)-1-[[(2S)-1-[(1-cyanocyclopropyl)amino]-4-fluoro-4-methyl-1-oxopentan-2-yl]amino]-2,2,2-trifluoroethyl]phenyl]phenyl]-N-cyclopropylcyclobutane-1-carboxamide (PubChem CID 11410658) has the molecular formula C32H36F4N4O2 and a molecular weight of 584.66 g/mol. Its IUPAC name is 1-[4-[4-[(1S)-1-[[(2S)-1-[(1-cyanocyclopropyl)amino]-4-fluoro-4-methyl-1-oxopentan-2-yl]amino]-2,2,2-trifluoroethyl]phenyl]phenyl]-N-cyclopropylcyclobutane-1-carboxamide.

Molecular Properties

• Compound Name: 1-[4-[4-[(1S)-1-[[(2S)-1-[(1-cyanocyclopropyl)amino]-4-fluoro-4-methyl-1-oxopentan-2-yl]amino]-2,2,2-trifluoroethyl]phenyl]phenyl]-N-cyclopropylcyclobutane-1-carboxamide
• PubChem CID: 11410658
• Molecular Formula: C32H36F4N4O2
• Molecular Weight: 584.66 g/mol
• Exact Mass: 584.28
• IUPAC Name: 1-[4-[4-[(1S)-1-[[(2S)-1-[(1-cyanocyclopropyl)amino]-4-fluoro-4-methyl-1-oxopentan-2-yl]amino]-2,2,2-trifluoroethyl]phenyl]phenyl]-N-cyclopropylcyclobutane-1-carboxamide
• SMILES: CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(C3(C(=O)NC4CC4)CCC3)cc2)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1
• InChI: InChI=1S/C32H36F4N4O2/c1-29(2,33)18-25(27(41)40-30(19-37)16-17-30)39-26(32(34,35)36)22-6-4-20(5-7-22)21-8-10-23(11-9-21)31(14-3-15-31)28(42)38-24-12-13-24/h4-11,24-26,39H,3,12-18H2,1-2H3,(H,38,42)(H,40,41)/t25-,26-/m0/s1
• InChIKey: PWILRVROUOSTCB-UIOOFZCWSA-N
• XLogP: 5.93
• TPSA: 94.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.66
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 1-[4-[4-[(1S)-1-[[(2S)-1-[(1-cyanocyclopropyl)amino]-4-fluoro-4-methyl-1-oxopentan-2-yl]amino]-2,2,2-trifluoroethyl]phenyl]phenyl]-N-cyclopropylcyclobutane-1-carboxamide (CID 11410658) is 1-[4-[4-[(1S)-1-[[(2S)-1-[(1-cyanocyclopropyl)amino]-4-fluoro-4-methyl-1-oxopentan-2-yl]amino]-2,2,2-trifluoroethyl]phenyl]phenyl]-N-cyclopropylcyclobutane-1-carboxamide.

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

The canonical SMILES for 1-[4-[4-[(1S)-1-[[(2S)-1-[(1-cyanocyclopropyl)amino]-4-fluoro-4-methyl-1-oxopentan-2-yl]amino]-2,2,2-trifluoroethyl]phenyl]phenyl]-N-cyclopropylcyclobutane-1-carboxamide is CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(C3(C(=O)NC4CC4)CCC3)cc2)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1.

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

The InChIKey is PWILRVROUOSTCB-UIOOFZCWSA-N. The full InChI is InChI=1S/C32H36F4N4O2/c1-29(2,33)18-25(27(41)40-30(19-37)16-17-30)39-26(32(34,35)36)22-6-4-20(5-7-22)21-8-10-23(11-9-21)31(14-3-15-31)28(42)38-24-12-13-24/h4-11,24-26,39H,3,12-18H2,1-2H3,(H,38,42)(H,40,41)/t25-,26-/m0/s1.

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

1-[4-[4-[(1S)-1-[[(2S)-1-[(1-cyanocyclopropyl)amino]-4-fluoro-4-methyl-1-oxopentan-2-yl]amino]-2,2,2-trifluoroethyl]phenyl]phenyl]-N-cyclopropylcyclobutane-1-carboxamide has a molecular weight of 584.66 g/mol, XLogP of 5.93, 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-[(1-cyanocyclopropyl)amino]-4-fluoro-4-methyl-1-oxopentan-2-yl]amino]-2,2,2-trifluoroethyl]phenyl]phenyl]-N-cyclopropylcyclobutane-1-carboxamide is sourced from PubChem (CID 11410658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).