tert-butyl N-[(1R,3R,4S)-3-acetamido-4-[3-[[1-hydroxy-6-(trifluoromethyl)quinazolin-4-ylidene]amino]-2-oxopyrrolidin-1-yl]cyclohexyl]carbamate

C26H33F3N6O5 — CID 68563738

About tert-butyl N-[(1R,3R,4S)-3-acetamido-4-[3-[[1-hydroxy-6-(trifluoromethyl)quinazolin-4-ylidene]amino]-2-oxopyrrolidin-1-yl]cyclohexyl]carbamate

tert-butyl N-[(1R,3R,4S)-3-acetamido-4-[3-[[1-hydroxy-6-(trifluoromethyl)quinazolin-4-ylidene]amino]-2-oxopyrrolidin-1-yl]cyclohexyl]carbamate (PubChem CID 68563738) has the molecular formula C26H33F3N6O5 and a molecular weight of 566.58 g/mol. Its IUPAC name is tert-butyl N-[(1R,3R,4S)-3-acetamido-4-[3-[[1-hydroxy-6-(trifluoromethyl)quinazolin-4-ylidene]amino]-2-oxopyrrolidin-1-yl]cyclohexyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1R,3R,4S)-3-acetamido-4-[3-[[1-hydroxy-6-(trifluoromethyl)quinazolin-4-ylidene]amino]-2-oxopyrrolidin-1-yl]cyclohexyl]carbamate
• PubChem CID: 68563738
• Molecular Formula: C26H33F3N6O5
• Molecular Weight: 566.58 g/mol
• Exact Mass: 566.25
• IUPAC Name: tert-butyl N-[(1R,3R,4S)-3-acetamido-4-[3-[[1-hydroxy-6-(trifluoromethyl)quinazolin-4-ylidene]amino]-2-oxopyrrolidin-1-yl]cyclohexyl]carbamate
• SMILES: CC(=O)N[C@@H]1C[C@H](NC(=O)OC(C)(C)C)CC[C@@H]1N1CCC(/N=c2\ncn(O)c3ccc(C(F)(F)F)cc23)C1=O
• InChI: InChI=1S/C26H33F3N6O5/c1-14(36)31-19-12-16(32-24(38)40-25(2,3)4)6-8-21(19)34-10-9-18(23(34)37)33-22-17-11-15(26(27,28)29)5-7-20(17)35(39)13-30-22/h5,7,11,13,16,18-19,21,39H,6,8-10,12H2,1-4H3,(H,31,36)(H,32,38)/b33-22-/t16-,18?,19-,21+/m1/s1
• InChIKey: WAYLJEZPQBUXNG-KYANQWIOSA-N
• XLogP: 2.74
• TPSA: 138.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.58
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[(1R,3R,4S)-3-acetamido-4-[3-[[1-hydroxy-6-(trifluoromethyl)quinazolin-4-ylidene]amino]-2-oxopyrrolidin-1-yl]cyclohexyl]carbamate (CID 68563738) is tert-butyl N-[(1R,3R,4S)-3-acetamido-4-[3-[[1-hydroxy-6-(trifluoromethyl)quinazolin-4-ylidene]amino]-2-oxopyrrolidin-1-yl]cyclohexyl]carbamate.

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

The canonical SMILES for tert-butyl N-[(1R,3R,4S)-3-acetamido-4-[3-[[1-hydroxy-6-(trifluoromethyl)quinazolin-4-ylidene]amino]-2-oxopyrrolidin-1-yl]cyclohexyl]carbamate is CC(=O)N[C@@H]1C[C@H](NC(=O)OC(C)(C)C)CC[C@@H]1N1CCC(/N=c2\ncn(O)c3ccc(C(F)(F)F)cc23)C1=O.

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

The InChIKey is WAYLJEZPQBUXNG-KYANQWIOSA-N. The full InChI is InChI=1S/C26H33F3N6O5/c1-14(36)31-19-12-16(32-24(38)40-25(2,3)4)6-8-21(19)34-10-9-18(23(34)37)33-22-17-11-15(26(27,28)29)5-7-20(17)35(39)13-30-22/h5,7,11,13,16,18-19,21,39H,6,8-10,12H2,1-4H3,(H,31,36)(H,32,38)/b33-22-/t16-,18?,19-,21+/m1/s1.

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

tert-butyl N-[(1R,3R,4S)-3-acetamido-4-[3-[[1-hydroxy-6-(trifluoromethyl)quinazolin-4-ylidene]amino]-2-oxopyrrolidin-1-yl]cyclohexyl]carbamate has a molecular weight of 566.58 g/mol, XLogP of 2.74, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1R,3R,4S)-3-acetamido-4-[3-[[1-hydroxy-6-(trifluoromethyl)quinazolin-4-ylidene]amino]-2-oxopyrrolidin-1-yl]cyclohexyl]carbamate is sourced from PubChem (CID 68563738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).