N-[(1R,2S)-5-(tert-butylamino)-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]acetamide

C25H33F3N6O2 — CID 67181859

About N-[(1R,2S)-5-(tert-butylamino)-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]acetamide

N-[(1R,2S)-5-(tert-butylamino)-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]acetamide (PubChem CID 67181859) has the molecular formula C25H33F3N6O2 and a molecular weight of 506.57 g/mol. Its IUPAC name is N-[(1R,2S)-5-(tert-butylamino)-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]acetamide.

Molecular Properties

• Compound Name: N-[(1R,2S)-5-(tert-butylamino)-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]acetamide
• PubChem CID: 67181859
• Molecular Formula: C25H33F3N6O2
• Molecular Weight: 506.57 g/mol
• Exact Mass: 506.26
• IUPAC Name: N-[(1R,2S)-5-(tert-butylamino)-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]acetamide
• SMILES: CC(=O)N[C@@H]1CC(NC(C)(C)C)CC[C@@H]1N1CC[C@H](Nc2ncnc3ccc(C(F)(F)F)cc23)C1=O
• InChI: InChI=1S/C25H33F3N6O2/c1-14(35)31-20-12-16(33-24(2,3)4)6-8-21(20)34-10-9-19(23(34)36)32-22-17-11-15(25(26,27)28)5-7-18(17)29-13-30-22/h5,7,11,13,16,19-21,33H,6,8-10,12H2,1-4H3,(H,31,35)(H,29,30,32)/t16?,19-,20+,21-/m0/s1
• InChIKey: QAPTWHXHEYAIKG-DTHFOOOUSA-N
• XLogP: 3.48
• TPSA: 99.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.57
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-5-(tert-butylamino)-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]acetamide?

The IUPAC name of N-[(1R,2S)-5-(tert-butylamino)-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]acetamide (CID 67181859) is N-[(1R,2S)-5-(tert-butylamino)-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]acetamide.

What is the SMILES notation for N-[(1R,2S)-5-(tert-butylamino)-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]acetamide?

The canonical SMILES for N-[(1R,2S)-5-(tert-butylamino)-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]acetamide is CC(=O)N[C@@H]1CC(NC(C)(C)C)CC[C@@H]1N1CC[C@H](Nc2ncnc3ccc(C(F)(F)F)cc23)C1=O.

What is the InChIKey of N-[(1R,2S)-5-(tert-butylamino)-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]acetamide?

The InChIKey is QAPTWHXHEYAIKG-DTHFOOOUSA-N. The full InChI is InChI=1S/C25H33F3N6O2/c1-14(35)31-20-12-16(33-24(2,3)4)6-8-21(20)34-10-9-19(23(34)36)32-22-17-11-15(25(26,27)28)5-7-18(17)29-13-30-22/h5,7,11,13,16,19-21,33H,6,8-10,12H2,1-4H3,(H,31,35)(H,29,30,32)/t16?,19-,20+,21-/m0/s1.

What are the key properties of N-[(1R,2S)-5-(tert-butylamino)-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]acetamide?

N-[(1R,2S)-5-(tert-butylamino)-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]acetamide has a molecular weight of 506.57 g/mol, XLogP of 3.48, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,2S)-5-(tert-butylamino)-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]acetamide is sourced from PubChem (CID 67181859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).