tert-butyl (3R)-3-[[5-chloro-1-[2-(2,2-difluoroethylamino)ethyl]-3,3-dimethyl-2-oxoindole-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate

C28H41ClF2N4O4 — CID 150191696

About tert-butyl (3R)-3-[[5-chloro-1-[2-(2,2-difluoroethylamino)ethyl]-3,3-dimethyl-2-oxoindole-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate

tert-butyl (3R)-3-[[5-chloro-1-[2-(2,2-difluoroethylamino)ethyl]-3,3-dimethyl-2-oxoindole-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate (PubChem CID 150191696) has the molecular formula C28H41ClF2N4O4 and a molecular weight of 571.11 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[5-chloro-1-[2-(2,2-difluoroethylamino)ethyl]-3,3-dimethyl-2-oxoindole-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-[[5-chloro-1-[2-(2,2-difluoroethylamino)ethyl]-3,3-dimethyl-2-oxoindole-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate
• PubChem CID: 150191696
• Molecular Formula: C28H41ClF2N4O4
• Molecular Weight: 571.11 g/mol
• Exact Mass: 570.28
• IUPAC Name: tert-butyl (3R)-3-[[5-chloro-1-[2-(2,2-difluoroethylamino)ethyl]-3,3-dimethyl-2-oxoindole-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate
• SMILES: CC(C)N(C(=O)c1cc2c(cc1Cl)C(C)(C)C(=O)N2CCNCC(F)F)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C28H41ClF2N4O4/c1-17(2)35(18-9-8-11-33(16-18)26(38)39-27(3,4)5)24(36)19-13-22-20(14-21(19)29)28(6,7)25(37)34(22)12-10-32-15-23(30)31/h13-14,17-18,23,32H,8-12,15-16H2,1-7H3/t18-/m1/s1
• InChIKey: FNOOYNXFOIHCMD-GOSISDBHSA-N
• XLogP: 5.07
• TPSA: 82.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.11
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[5-chloro-1-[2-(2,2-difluoroethylamino)ethyl]-3,3-dimethyl-2-oxoindole-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate?

The IUPAC name of tert-butyl (3R)-3-[[5-chloro-1-[2-(2,2-difluoroethylamino)ethyl]-3,3-dimethyl-2-oxoindole-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate (CID 150191696) is tert-butyl (3R)-3-[[5-chloro-1-[2-(2,2-difluoroethylamino)ethyl]-3,3-dimethyl-2-oxoindole-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3R)-3-[[5-chloro-1-[2-(2,2-difluoroethylamino)ethyl]-3,3-dimethyl-2-oxoindole-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3R)-3-[[5-chloro-1-[2-(2,2-difluoroethylamino)ethyl]-3,3-dimethyl-2-oxoindole-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate is CC(C)N(C(=O)c1cc2c(cc1Cl)C(C)(C)C(=O)N2CCNCC(F)F)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1.

What is the InChIKey of tert-butyl (3R)-3-[[5-chloro-1-[2-(2,2-difluoroethylamino)ethyl]-3,3-dimethyl-2-oxoindole-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate?

The InChIKey is FNOOYNXFOIHCMD-GOSISDBHSA-N. The full InChI is InChI=1S/C28H41ClF2N4O4/c1-17(2)35(18-9-8-11-33(16-18)26(38)39-27(3,4)5)24(36)19-13-22-20(14-21(19)29)28(6,7)25(37)34(22)12-10-32-15-23(30)31/h13-14,17-18,23,32H,8-12,15-16H2,1-7H3/t18-/m1/s1.

What are the key properties of tert-butyl (3R)-3-[[5-chloro-1-[2-(2,2-difluoroethylamino)ethyl]-3,3-dimethyl-2-oxoindole-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate?

tert-butyl (3R)-3-[[5-chloro-1-[2-(2,2-difluoroethylamino)ethyl]-3,3-dimethyl-2-oxoindole-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate has a molecular weight of 571.11 g/mol, XLogP of 5.07, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-[[5-chloro-1-[2-(2,2-difluoroethylamino)ethyl]-3,3-dimethyl-2-oxoindole-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate is sourced from PubChem (CID 150191696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).