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

C26H36F3N5O — CID 177125054

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

(3S)-1-[(1S,2S,4R)-4-(tert-butylamino)-2-propan-2-ylcyclohexyl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-2-one (PubChem CID 177125054) has the molecular formula C26H36F3N5O and a molecular weight of 491.60 g/mol. Its IUPAC name is (3S)-1-[(1S,2S,4R)-4-(tert-butylamino)-2-propan-2-ylcyclohexyl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-2-one.

Molecular Properties

• Compound Name: (3S)-1-[(1S,2S,4R)-4-(tert-butylamino)-2-propan-2-ylcyclohexyl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-2-one
• PubChem CID: 177125054
• Molecular Formula: C26H36F3N5O
• Molecular Weight: 491.60 g/mol
• Exact Mass: 491.29
• IUPAC Name: (3S)-1-[(1S,2S,4R)-4-(tert-butylamino)-2-propan-2-ylcyclohexyl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-2-one
• SMILES: CC(C)[C@@H]1C[C@H](NC(C)(C)C)CC[C@@H]1N1CC[C@H](Nc2ncnc3ccc(C(F)(F)F)cc23)C1=O
• InChI: InChI=1S/C26H36F3N5O/c1-15(2)18-13-17(33-25(3,4)5)7-9-22(18)34-11-10-21(24(34)35)32-23-19-12-16(26(27,28)29)6-8-20(19)30-14-31-23/h6,8,12,14-15,17-18,21-22,33H,7,9-11,13H2,1-5H3,(H,30,31,32)/t17-,18+,21+,22+/m1/s1
• InChIKey: XJEDUUYVHUZDCM-KSCDAYEDSA-N
• XLogP: 5.24
• TPSA: 70.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.60
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (3S)-1-[(1S,2S,4R)-4-(tert-butylamino)-2-propan-2-ylcyclohexyl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-2-one (CID 177125054) is (3S)-1-[(1S,2S,4R)-4-(tert-butylamino)-2-propan-2-ylcyclohexyl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-2-one.

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

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

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

The InChIKey is XJEDUUYVHUZDCM-KSCDAYEDSA-N. The full InChI is InChI=1S/C26H36F3N5O/c1-15(2)18-13-17(33-25(3,4)5)7-9-22(18)34-11-10-21(24(34)35)32-23-19-12-16(26(27,28)29)6-8-20(19)30-14-31-23/h6,8,12,14-15,17-18,21-22,33H,7,9-11,13H2,1-5H3,(H,30,31,32)/t17-,18+,21+,22+/m1/s1.

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

(3S)-1-[(1S,2S,4R)-4-(tert-butylamino)-2-propan-2-ylcyclohexyl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-2-one has a molecular weight of 491.60 g/mol, XLogP of 5.24, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[(1S,2S,4R)-4-(tert-butylamino)-2-propan-2-ylcyclohexyl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-2-one is sourced from PubChem (CID 177125054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).