1-[(1S,2R,4R)-4-(tert-butylamino)-2-propylcyclohexyl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-2-one

C26H36F3N5O — CID 68766261

About 1-[(1S,2R,4R)-4-(tert-butylamino)-2-propylcyclohexyl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-2-one

1-[(1S,2R,4R)-4-(tert-butylamino)-2-propylcyclohexyl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-2-one (PubChem CID 68766261) has the molecular formula C26H36F3N5O and a molecular weight of 491.60 g/mol. Its IUPAC name is 1-[(1S,2R,4R)-4-(tert-butylamino)-2-propylcyclohexyl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 1-[(1S,2R,4R)-4-(tert-butylamino)-2-propylcyclohexyl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-2-one
• PubChem CID: 68766261
• Molecular Formula: C26H36F3N5O
• Molecular Weight: 491.60 g/mol
• Exact Mass: 491.29
• IUPAC Name: 1-[(1S,2R,4R)-4-(tert-butylamino)-2-propylcyclohexyl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-2-one
• SMILES: CCC[C@@H]1C[C@H](NC(C)(C)C)CC[C@@H]1N1CCC(Nc2ncnc3ccc(C(F)(F)F)cc23)C1=O
• InChI: InChI=1S/C26H36F3N5O/c1-5-6-16-13-18(33-25(2,3)4)8-10-22(16)34-12-11-21(24(34)35)32-23-19-14-17(26(27,28)29)7-9-20(19)30-15-31-23/h7,9,14-16,18,21-22,33H,5-6,8,10-13H2,1-4H3,(H,30,31,32)/t16-,18-,21?,22+/m1/s1
• InChIKey: DDMIUZIWMIRUDD-ROKOBNDOSA-N
• XLogP: 5.39
• TPSA: 70.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.60
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R,4R)-4-(tert-butylamino)-2-propylcyclohexyl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-2-one?

The IUPAC name of 1-[(1S,2R,4R)-4-(tert-butylamino)-2-propylcyclohexyl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-2-one (CID 68766261) is 1-[(1S,2R,4R)-4-(tert-butylamino)-2-propylcyclohexyl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-2-one.

What is the SMILES notation for 1-[(1S,2R,4R)-4-(tert-butylamino)-2-propylcyclohexyl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-2-one?

The canonical SMILES for 1-[(1S,2R,4R)-4-(tert-butylamino)-2-propylcyclohexyl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-2-one is CCC[C@@H]1C[C@H](NC(C)(C)C)CC[C@@H]1N1CCC(Nc2ncnc3ccc(C(F)(F)F)cc23)C1=O.

What is the InChIKey of 1-[(1S,2R,4R)-4-(tert-butylamino)-2-propylcyclohexyl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-2-one?

The InChIKey is DDMIUZIWMIRUDD-ROKOBNDOSA-N. The full InChI is InChI=1S/C26H36F3N5O/c1-5-6-16-13-18(33-25(2,3)4)8-10-22(16)34-12-11-21(24(34)35)32-23-19-14-17(26(27,28)29)7-9-20(19)30-15-31-23/h7,9,14-16,18,21-22,33H,5-6,8,10-13H2,1-4H3,(H,30,31,32)/t16-,18-,21?,22+/m1/s1.

What are the key properties of 1-[(1S,2R,4R)-4-(tert-butylamino)-2-propylcyclohexyl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-2-one?

1-[(1S,2R,4R)-4-(tert-butylamino)-2-propylcyclohexyl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-2-one has a molecular weight of 491.60 g/mol, XLogP of 5.39, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S,2R,4R)-4-(tert-butylamino)-2-propylcyclohexyl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-2-one is sourced from PubChem (CID 68766261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).