tert-butyl (3S)-3-[[4-(6-carbonochloridoyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate

C24H25ClF3N5O3 — CID 145444274

About tert-butyl (3S)-3-[[4-(6-carbonochloridoyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate

tert-butyl (3S)-3-[[4-(6-carbonochloridoyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 145444274) has the molecular formula C24H25ClF3N5O3 and a molecular weight of 523.94 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[4-(6-carbonochloridoyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-[[4-(6-carbonochloridoyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
• PubChem CID: 145444274
• Molecular Formula: C24H25ClF3N5O3
• Molecular Weight: 523.94 g/mol
• Exact Mass: 523.16
• IUPAC Name: tert-butyl (3S)-3-[[4-(6-carbonochloridoyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC[C@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4cc(C(=O)Cl)ccc34)n2)C1
• InChI: InChI=1S/C24H25ClF3N5O3/c1-23(2,3)36-22(35)33-8-4-5-14(12-33)31-21-30-11-17(24(26,27)28)19(32-21)16-10-29-18-9-13(20(25)34)6-7-15(16)18/h6-7,9-11,14,29H,4-5,8,12H2,1-3H3,(H,30,31,32)/t14-/m0/s1
• InChIKey: BFGLIAYTCJNUOX-AWEZNQCLSA-N
• XLogP: 5.83
• TPSA: 100.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.94
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[4-(6-carbonochloridoyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?

The IUPAC name of tert-butyl (3S)-3-[[4-(6-carbonochloridoyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 145444274) is tert-butyl (3S)-3-[[4-(6-carbonochloridoyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3S)-3-[[4-(6-carbonochloridoyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3S)-3-[[4-(6-carbonochloridoyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4cc(C(=O)Cl)ccc34)n2)C1.

What is the InChIKey of tert-butyl (3S)-3-[[4-(6-carbonochloridoyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?

The InChIKey is BFGLIAYTCJNUOX-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H25ClF3N5O3/c1-23(2,3)36-22(35)33-8-4-5-14(12-33)31-21-30-11-17(24(26,27)28)19(32-21)16-10-29-18-9-13(20(25)34)6-7-15(16)18/h6-7,9-11,14,29H,4-5,8,12H2,1-3H3,(H,30,31,32)/t14-/m0/s1.

What are the key properties of tert-butyl (3S)-3-[[4-(6-carbonochloridoyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?

tert-butyl (3S)-3-[[4-(6-carbonochloridoyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 523.94 g/mol, XLogP of 5.83, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[[4-(6-carbonochloridoyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 145444274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).