tert-butyl (3R)-3-[[4-(1-formylcyclobutyl)sulfanyl-5-(methylamino)-2-(trifluoromethyl)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate

C27H38F3N3O4S — CID 143821496

About tert-butyl (3R)-3-[[4-(1-formylcyclobutyl)sulfanyl-5-(methylamino)-2-(trifluoromethyl)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate

tert-butyl (3R)-3-[[4-(1-formylcyclobutyl)sulfanyl-5-(methylamino)-2-(trifluoromethyl)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate (PubChem CID 143821496) has the molecular formula C27H38F3N3O4S and a molecular weight of 557.68 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[4-(1-formylcyclobutyl)sulfanyl-5-(methylamino)-2-(trifluoromethyl)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-[[4-(1-formylcyclobutyl)sulfanyl-5-(methylamino)-2-(trifluoromethyl)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate
• PubChem CID: 143821496
• Molecular Formula: C27H38F3N3O4S
• Molecular Weight: 557.68 g/mol
• Exact Mass: 557.25
• IUPAC Name: tert-butyl (3R)-3-[[4-(1-formylcyclobutyl)sulfanyl-5-(methylamino)-2-(trifluoromethyl)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate
• SMILES: CNc1cc(C(=O)N(C(C)C)[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)c(C(F)(F)F)cc1SC1(C=O)CCC1
• InChI: InChI=1S/C27H38F3N3O4S/c1-17(2)33(18-9-7-12-32(15-18)24(36)37-25(3,4)5)23(35)19-13-21(31-6)22(14-20(19)27(28,29)30)38-26(16-34)10-8-11-26/h13-14,16-18,31H,7-12,15H2,1-6H3/t18-/m1/s1
• InChIKey: PICDFPDUYRZALO-GOSISDBHSA-N
• XLogP: 6.21
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.68
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[4-(1-formylcyclobutyl)sulfanyl-5-(methylamino)-2-(trifluoromethyl)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate?

The IUPAC name of tert-butyl (3R)-3-[[4-(1-formylcyclobutyl)sulfanyl-5-(methylamino)-2-(trifluoromethyl)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate (CID 143821496) is tert-butyl (3R)-3-[[4-(1-formylcyclobutyl)sulfanyl-5-(methylamino)-2-(trifluoromethyl)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3R)-3-[[4-(1-formylcyclobutyl)sulfanyl-5-(methylamino)-2-(trifluoromethyl)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3R)-3-[[4-(1-formylcyclobutyl)sulfanyl-5-(methylamino)-2-(trifluoromethyl)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate is CNc1cc(C(=O)N(C(C)C)[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)c(C(F)(F)F)cc1SC1(C=O)CCC1.

What is the InChIKey of tert-butyl (3R)-3-[[4-(1-formylcyclobutyl)sulfanyl-5-(methylamino)-2-(trifluoromethyl)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate?

The InChIKey is PICDFPDUYRZALO-GOSISDBHSA-N. The full InChI is InChI=1S/C27H38F3N3O4S/c1-17(2)33(18-9-7-12-32(15-18)24(36)37-25(3,4)5)23(35)19-13-21(31-6)22(14-20(19)27(28,29)30)38-26(16-34)10-8-11-26/h13-14,16-18,31H,7-12,15H2,1-6H3/t18-/m1/s1.

What are the key properties of tert-butyl (3R)-3-[[4-(1-formylcyclobutyl)sulfanyl-5-(methylamino)-2-(trifluoromethyl)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate?

tert-butyl (3R)-3-[[4-(1-formylcyclobutyl)sulfanyl-5-(methylamino)-2-(trifluoromethyl)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate has a molecular weight of 557.68 g/mol, XLogP of 6.21, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-[[4-(1-formylcyclobutyl)sulfanyl-5-(methylamino)-2-(trifluoromethyl)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate is sourced from PubChem (CID 143821496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).