tert-butyl 3-[[(1S)-1-[5-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-methylcarbamoyl]piperidine-1-carboxylate

C30H39F3N4O3 — CID 175988391

About tert-butyl 3-[[(1S)-1-[5-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-methylcarbamoyl]piperidine-1-carboxylate

tert-butyl 3-[[(1S)-1-[5-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-methylcarbamoyl]piperidine-1-carboxylate (PubChem CID 175988391) has the molecular formula C30H39F3N4O3 and a molecular weight of 560.66 g/mol. Its IUPAC name is tert-butyl 3-[[(1S)-1-[5-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-methylcarbamoyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[(1S)-1-[5-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-methylcarbamoyl]piperidine-1-carboxylate
• PubChem CID: 175988391
• Molecular Formula: C30H39F3N4O3
• Molecular Weight: 560.66 g/mol
• Exact Mass: 560.30
• IUPAC Name: tert-butyl 3-[[(1S)-1-[5-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-methylcarbamoyl]piperidine-1-carboxylate
• SMILES: CN(C(=O)C1CCCN(C(=O)OC(C)(C)C)C1)[C@@H](c1ccc(NC2Cc3ccccc3C2(C)C)cn1)C(F)(F)F
• InChI: InChI=1S/C30H39F3N4O3/c1-28(2,3)40-27(39)37-15-9-11-20(18-37)26(38)36(6)25(30(31,32)33)23-14-13-21(17-34-23)35-24-16-19-10-7-8-12-22(19)29(24,4)5/h7-8,10,12-14,17,20,24-25,35H,9,11,15-16,18H2,1-6H3/t20?,24?,25-/m0/s1
• InChIKey: UNOCZGHGQWVZQI-VZTJNBFISA-N
• XLogP: 6.10
• TPSA: 74.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.66
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[(1S)-1-[5-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-methylcarbamoyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[[(1S)-1-[5-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-methylcarbamoyl]piperidine-1-carboxylate (CID 175988391) is tert-butyl 3-[[(1S)-1-[5-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-methylcarbamoyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[[(1S)-1-[5-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-methylcarbamoyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[[(1S)-1-[5-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-methylcarbamoyl]piperidine-1-carboxylate is CN(C(=O)C1CCCN(C(=O)OC(C)(C)C)C1)[C@@H](c1ccc(NC2Cc3ccccc3C2(C)C)cn1)C(F)(F)F.

What is the InChIKey of tert-butyl 3-[[(1S)-1-[5-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-methylcarbamoyl]piperidine-1-carboxylate?

The InChIKey is UNOCZGHGQWVZQI-VZTJNBFISA-N. The full InChI is InChI=1S/C30H39F3N4O3/c1-28(2,3)40-27(39)37-15-9-11-20(18-37)26(38)36(6)25(30(31,32)33)23-14-13-21(17-34-23)35-24-16-19-10-7-8-12-22(19)29(24,4)5/h7-8,10,12-14,17,20,24-25,35H,9,11,15-16,18H2,1-6H3/t20?,24?,25-/m0/s1.

What are the key properties of tert-butyl 3-[[(1S)-1-[5-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-methylcarbamoyl]piperidine-1-carboxylate?

tert-butyl 3-[[(1S)-1-[5-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-methylcarbamoyl]piperidine-1-carboxylate has a molecular weight of 560.66 g/mol, XLogP of 6.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[(1S)-1-[5-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-methylcarbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 175988391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).