(2S)-2-[[(1S)-1-[4-[(dimethylamino)methyl]phenyl]-2,2,2-trifluoroethyl]amino]-4-methyl-N-[1-(4-morpholin-4-ylanilino)propan-2-yl]pentanamide

C30H44F3N5O2 — CID 52911582

About (2S)-2-[[(1S)-1-[4-[(dimethylamino)methyl]phenyl]-2,2,2-trifluoroethyl]amino]-4-methyl-N-[1-(4-morpholin-4-ylanilino)propan-2-yl]pentanamide

(2S)-2-[[(1S)-1-[4-[(dimethylamino)methyl]phenyl]-2,2,2-trifluoroethyl]amino]-4-methyl-N-[1-(4-morpholin-4-ylanilino)propan-2-yl]pentanamide (PubChem CID 52911582) has the molecular formula C30H44F3N5O2 and a molecular weight of 563.71 g/mol. Its IUPAC name is (2S)-2-[[(1S)-1-[4-[(dimethylamino)methyl]phenyl]-2,2,2-trifluoroethyl]amino]-4-methyl-N-[1-(4-morpholin-4-ylanilino)propan-2-yl]pentanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(1S)-1-[4-[(dimethylamino)methyl]phenyl]-2,2,2-trifluoroethyl]amino]-4-methyl-N-[1-(4-morpholin-4-ylanilino)propan-2-yl]pentanamide
• PubChem CID: 52911582
• Molecular Formula: C30H44F3N5O2
• Molecular Weight: 563.71 g/mol
• Exact Mass: 563.34
• IUPAC Name: (2S)-2-[[(1S)-1-[4-[(dimethylamino)methyl]phenyl]-2,2,2-trifluoroethyl]amino]-4-methyl-N-[1-(4-morpholin-4-ylanilino)propan-2-yl]pentanamide
• SMILES: CC(C)C[C@H](N[C@@H](c1ccc(CN(C)C)cc1)C(F)(F)F)C(=O)NC(C)CNc1ccc(N2CCOCC2)cc1
• InChI: InChI=1S/C30H44F3N5O2/c1-21(2)18-27(36-28(30(31,32)33)24-8-6-23(7-9-24)20-37(4)5)29(39)35-22(3)19-34-25-10-12-26(13-11-25)38-14-16-40-17-15-38/h6-13,21-22,27-28,34,36H,14-20H2,1-5H3,(H,35,39)/t22?,27-,28-/m0/s1
• InChIKey: WNGRZOXOLAWFCX-WLHBAFDUSA-N
• XLogP: 4.81
• TPSA: 68.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.71
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-1-[4-[(dimethylamino)methyl]phenyl]-2,2,2-trifluoroethyl]amino]-4-methyl-N-[1-(4-morpholin-4-ylanilino)propan-2-yl]pentanamide?

The IUPAC name of (2S)-2-[[(1S)-1-[4-[(dimethylamino)methyl]phenyl]-2,2,2-trifluoroethyl]amino]-4-methyl-N-[1-(4-morpholin-4-ylanilino)propan-2-yl]pentanamide (CID 52911582) is (2S)-2-[[(1S)-1-[4-[(dimethylamino)methyl]phenyl]-2,2,2-trifluoroethyl]amino]-4-methyl-N-[1-(4-morpholin-4-ylanilino)propan-2-yl]pentanamide.

What is the SMILES notation for (2S)-2-[[(1S)-1-[4-[(dimethylamino)methyl]phenyl]-2,2,2-trifluoroethyl]amino]-4-methyl-N-[1-(4-morpholin-4-ylanilino)propan-2-yl]pentanamide?

The canonical SMILES for (2S)-2-[[(1S)-1-[4-[(dimethylamino)methyl]phenyl]-2,2,2-trifluoroethyl]amino]-4-methyl-N-[1-(4-morpholin-4-ylanilino)propan-2-yl]pentanamide is CC(C)C[C@H](N[C@@H](c1ccc(CN(C)C)cc1)C(F)(F)F)C(=O)NC(C)CNc1ccc(N2CCOCC2)cc1.

What is the InChIKey of (2S)-2-[[(1S)-1-[4-[(dimethylamino)methyl]phenyl]-2,2,2-trifluoroethyl]amino]-4-methyl-N-[1-(4-morpholin-4-ylanilino)propan-2-yl]pentanamide?

The InChIKey is WNGRZOXOLAWFCX-WLHBAFDUSA-N. The full InChI is InChI=1S/C30H44F3N5O2/c1-21(2)18-27(36-28(30(31,32)33)24-8-6-23(7-9-24)20-37(4)5)29(39)35-22(3)19-34-25-10-12-26(13-11-25)38-14-16-40-17-15-38/h6-13,21-22,27-28,34,36H,14-20H2,1-5H3,(H,35,39)/t22?,27-,28-/m0/s1.

What are the key properties of (2S)-2-[[(1S)-1-[4-[(dimethylamino)methyl]phenyl]-2,2,2-trifluoroethyl]amino]-4-methyl-N-[1-(4-morpholin-4-ylanilino)propan-2-yl]pentanamide?

(2S)-2-[[(1S)-1-[4-[(dimethylamino)methyl]phenyl]-2,2,2-trifluoroethyl]amino]-4-methyl-N-[1-(4-morpholin-4-ylanilino)propan-2-yl]pentanamide has a molecular weight of 563.71 g/mol, XLogP of 4.81, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(1S)-1-[4-[(dimethylamino)methyl]phenyl]-2,2,2-trifluoroethyl]amino]-4-methyl-N-[1-(4-morpholin-4-ylanilino)propan-2-yl]pentanamide is sourced from PubChem (CID 52911582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).