tert-butyl 4-[4-[[(3S)-1-[(1S,2R,4R)-2-acetamido-4-(tert-butylamino)cyclohexyl]-2-oxopyrrolidin-3-yl]amino]-6-(trifluoromethyl)quinazolin-2-yl]piperidine-1-carboxylate

C35H50F3N7O4 — CID 169159749

About tert-butyl 4-[4-[[(3S)-1-[(1S,2R,4R)-2-acetamido-4-(tert-butylamino)cyclohexyl]-2-oxopyrrolidin-3-yl]amino]-6-(trifluoromethyl)quinazolin-2-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[[(3S)-1-[(1S,2R,4R)-2-acetamido-4-(tert-butylamino)cyclohexyl]-2-oxopyrrolidin-3-yl]amino]-6-(trifluoromethyl)quinazolin-2-yl]piperidine-1-carboxylate (PubChem CID 169159749) has the molecular formula C35H50F3N7O4 and a molecular weight of 689.82 g/mol. Its IUPAC name is tert-butyl 4-[4-[[(3S)-1-[(1S,2R,4R)-2-acetamido-4-(tert-butylamino)cyclohexyl]-2-oxopyrrolidin-3-yl]amino]-6-(trifluoromethyl)quinazolin-2-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[[(3S)-1-[(1S,2R,4R)-2-acetamido-4-(tert-butylamino)cyclohexyl]-2-oxopyrrolidin-3-yl]amino]-6-(trifluoromethyl)quinazolin-2-yl]piperidine-1-carboxylate
• PubChem CID: 169159749
• Molecular Formula: C35H50F3N7O4
• Molecular Weight: 689.82 g/mol
• Exact Mass: 689.39
• IUPAC Name: tert-butyl 4-[4-[[(3S)-1-[(1S,2R,4R)-2-acetamido-4-(tert-butylamino)cyclohexyl]-2-oxopyrrolidin-3-yl]amino]-6-(trifluoromethyl)quinazolin-2-yl]piperidine-1-carboxylate
• SMILES: CC(=O)N[C@@H]1C[C@H](NC(C)(C)C)CC[C@@H]1N1CC[C@H](Nc2nc(C3CCN(C(=O)OC(C)(C)C)CC3)nc3ccc(C(F)(F)F)cc23)C1=O
• InChI: InChI=1S/C35H50F3N7O4/c1-20(46)39-27-19-23(43-33(2,3)4)9-11-28(27)45-17-14-26(31(45)47)41-30-24-18-22(35(36,37)38)8-10-25(24)40-29(42-30)21-12-15-44(16-13-21)32(48)49-34(5,6)7/h8,10,18,21,23,26-28,43H,9,11-17,19H2,1-7H3,(H,39,46)(H,40,41,42)/t23-,26+,27-,28+/m1/s1
• InChIKey: POUFODBPOZFVGM-COMWGTSQSA-N
• XLogP: 5.59
• TPSA: 128.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.82
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[(3S)-1-[(1S,2R,4R)-2-acetamido-4-(tert-butylamino)cyclohexyl]-2-oxopyrrolidin-3-yl]amino]-6-(trifluoromethyl)quinazolin-2-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[[(3S)-1-[(1S,2R,4R)-2-acetamido-4-(tert-butylamino)cyclohexyl]-2-oxopyrrolidin-3-yl]amino]-6-(trifluoromethyl)quinazolin-2-yl]piperidine-1-carboxylate (CID 169159749) is tert-butyl 4-[4-[[(3S)-1-[(1S,2R,4R)-2-acetamido-4-(tert-butylamino)cyclohexyl]-2-oxopyrrolidin-3-yl]amino]-6-(trifluoromethyl)quinazolin-2-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[[(3S)-1-[(1S,2R,4R)-2-acetamido-4-(tert-butylamino)cyclohexyl]-2-oxopyrrolidin-3-yl]amino]-6-(trifluoromethyl)quinazolin-2-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[[(3S)-1-[(1S,2R,4R)-2-acetamido-4-(tert-butylamino)cyclohexyl]-2-oxopyrrolidin-3-yl]amino]-6-(trifluoromethyl)quinazolin-2-yl]piperidine-1-carboxylate is CC(=O)N[C@@H]1C[C@H](NC(C)(C)C)CC[C@@H]1N1CC[C@H](Nc2nc(C3CCN(C(=O)OC(C)(C)C)CC3)nc3ccc(C(F)(F)F)cc23)C1=O.

What is the InChIKey of tert-butyl 4-[4-[[(3S)-1-[(1S,2R,4R)-2-acetamido-4-(tert-butylamino)cyclohexyl]-2-oxopyrrolidin-3-yl]amino]-6-(trifluoromethyl)quinazolin-2-yl]piperidine-1-carboxylate?

The InChIKey is POUFODBPOZFVGM-COMWGTSQSA-N. The full InChI is InChI=1S/C35H50F3N7O4/c1-20(46)39-27-19-23(43-33(2,3)4)9-11-28(27)45-17-14-26(31(45)47)41-30-24-18-22(35(36,37)38)8-10-25(24)40-29(42-30)21-12-15-44(16-13-21)32(48)49-34(5,6)7/h8,10,18,21,23,26-28,43H,9,11-17,19H2,1-7H3,(H,39,46)(H,40,41,42)/t23-,26+,27-,28+/m1/s1.

What are the key properties of tert-butyl 4-[4-[[(3S)-1-[(1S,2R,4R)-2-acetamido-4-(tert-butylamino)cyclohexyl]-2-oxopyrrolidin-3-yl]amino]-6-(trifluoromethyl)quinazolin-2-yl]piperidine-1-carboxylate?

tert-butyl 4-[4-[[(3S)-1-[(1S,2R,4R)-2-acetamido-4-(tert-butylamino)cyclohexyl]-2-oxopyrrolidin-3-yl]amino]-6-(trifluoromethyl)quinazolin-2-yl]piperidine-1-carboxylate has a molecular weight of 689.82 g/mol, XLogP of 5.59, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[[(3S)-1-[(1S,2R,4R)-2-acetamido-4-(tert-butylamino)cyclohexyl]-2-oxopyrrolidin-3-yl]amino]-6-(trifluoromethyl)quinazolin-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 169159749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).