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

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

N-[(1S,2S,5R)-5-(tert-butylamino)-2-[(3S)-3-[[1-hydroxy-6-(trifluoromethyl)quinazolin-4-ylidene]amino]-2-oxopyrrolidin-1-yl]cyclohexyl]acetamide (PubChem CID 68569489) has the molecular formula C25H33F3N6O3 and a molecular weight of 522.57 g/mol. Its IUPAC name is N-[(1S,2S,5R)-5-(tert-butylamino)-2-[(3S)-3-[[1-hydroxy-6-(trifluoromethyl)quinazolin-4-ylidene]amino]-2-oxopyrrolidin-1-yl]cyclohexyl]acetamide.

Molecular Properties

Compound Name	N-[(1S,2S,5R)-5-(tert-butylamino)-2-[(3S)-3-[[1-hydroxy-6-(trifluoromethyl)quinazolin-4-ylidene]amino]-2-oxopyrrolidin-1-yl]cyclohexyl]acetamide
PubChem CID	68569489
Molecular Formula	C25H33F3N6O3
Molecular Weight	522.57 g/mol
Exact Mass	522.26
IUPAC Name	N-[(1S,2S,5R)-5-(tert-butylamino)-2-[(3S)-3-[[1-hydroxy-6-(trifluoromethyl)quinazolin-4-ylidene]amino]-2-oxopyrrolidin-1-yl]cyclohexyl]acetamide
SMILES	CC(=O)N[C@H]1C[C@H](NC(C)(C)C)CC[C@@H]1N1CC[C@H](/N=c2\ncn(O)c3ccc(C(F)(F)F)cc23)C1=O
InChI	InChI=1S/C25H33F3N6O3/c1-14(35)30-19-12-16(32-24(2,3)4)6-8-21(19)33-10-9-18(23(33)36)31-22-17-11-15(25(26,27)28)5-7-20(17)34(37)13-29-22/h5,7,11,13,16,18-19,21,32,37H,6,8-10,12H2,1-4H3,(H,30,35)/b31-22-/t16-,18+,19+,21+/m1/s1
InChIKey	SFDWFLLUVPXING-YOFVKNSPSA-N
XLogP	2.61
TPSA	111.85 Å²
H-Bond Donors	3
H-Bond Acceptors	7
Rotatable Bonds	4
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.57
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of N-[(1S,2S,5R)-5-(tert-butylamino)-2-[(3S)-3-[[1-hydroxy-6-(trifluoromethyl)quinazolin-4-ylidene]amino]-2-oxopyrrolidin-1-yl]cyclohexyl]acetamide (CID 68569489) is N-[(1S,2S,5R)-5-(tert-butylamino)-2-[(3S)-3-[[1-hydroxy-6-(trifluoromethyl)quinazolin-4-ylidene]amino]-2-oxopyrrolidin-1-yl]cyclohexyl]acetamide.

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

The canonical SMILES for N-[(1S,2S,5R)-5-(tert-butylamino)-2-[(3S)-3-[[1-hydroxy-6-(trifluoromethyl)quinazolin-4-ylidene]amino]-2-oxopyrrolidin-1-yl]cyclohexyl]acetamide is CC(=O)N[C@H]1C[C@H](NC(C)(C)C)CC[C@@H]1N1CC[C@H](/N=c2\ncn(O)c3ccc(C(F)(F)F)cc23)C1=O.

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

The InChIKey is SFDWFLLUVPXING-YOFVKNSPSA-N. The full InChI is InChI=1S/C25H33F3N6O3/c1-14(35)30-19-12-16(32-24(2,3)4)6-8-21(19)33-10-9-18(23(33)36)31-22-17-11-15(25(26,27)28)5-7-20(17)34(37)13-29-22/h5,7,11,13,16,18-19,21,32,37H,6,8-10,12H2,1-4H3,(H,30,35)/b31-22-/t16-,18+,19+,21+/m1/s1.

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

N-[(1S,2S,5R)-5-(tert-butylamino)-2-[(3S)-3-[[1-hydroxy-6-(trifluoromethyl)quinazolin-4-ylidene]amino]-2-oxopyrrolidin-1-yl]cyclohexyl]acetamide has a molecular weight of 522.57 g/mol, XLogP of 2.61, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S,2S,5R)-5-(tert-butylamino)-2-[(3S)-3-[[1-hydroxy-6-(trifluoromethyl)quinazolin-4-ylidene]amino]-2-oxopyrrolidin-1-yl]cyclohexyl]acetamide is sourced from PubChem (CID 68569489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).