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

C21H25F3N6O2 — CID 24794656

IUPACN-[(1R,2S,5R)-5-amino-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]acetamide
SMILESCC(=O)N[C@@H]1C[C@H](N)CC[C@@H]1N1CC[C@H](Nc2ncnc3ccc(C(F)(F)F)cc23)C1=O
InChIInChI=1S/C21H25F3N6O2/c1-11(31)28-17-9-13(25)3-5-18(17)30-7-6-16(20(30)32)29-19-14-8-12(21(22,23)24)2-4-15(14)26-10-27-19/h2,4,8,10,13,16-18H,3,5-7,9,25H2,1H3,(H,28,31)(H,26,27,29)/t13-,16+,17-,18+/m1/s1
InChIKeyVLRDSZCQUGDLOB-RNJTYBCJSA-N
MW450.47 g/mol
LogP2.05
Rot. Bonds4

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

N-[(1R,2S,5R)-5-amino-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]acetamide (PubChem CID 24794656) has the molecular formula C21H25F3N6O2 and a molecular weight of 450.47 g/mol. Its IUPAC name is N-[(1R,2S,5R)-5-amino-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]acetamide.

Molecular Properties

Compound NameN-[(1R,2S,5R)-5-amino-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]acetamide
PubChem CID24794656
Molecular FormulaC21H25F3N6O2
Molecular Weight450.47 g/mol
Exact Mass450.20
IUPAC NameN-[(1R,2S,5R)-5-amino-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]acetamide
SMILESCC(=O)N[C@@H]1C[C@H](N)CC[C@@H]1N1CC[C@H](Nc2ncnc3ccc(C(F)(F)F)cc23)C1=O
InChIInChI=1S/C21H25F3N6O2/c1-11(31)28-17-9-13(25)3-5-18(17)30-7-6-16(20(30)32)29-19-14-8-12(21(22,23)24)2-4-15(14)26-10-27-19/h2,4,8,10,13,16-18H,3,5-7,9,25H2,1H3,(H,28,31)(H,26,27,29)/t13-,16+,17-,18+/m1/s1
InChIKeyVLRDSZCQUGDLOB-RNJTYBCJSA-N
XLogP2.05
TPSA113.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.47
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S,5R)-5-amino-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]acetamide?
The IUPAC name of N-[(1R,2S,5R)-5-amino-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]acetamide (CID 24794656) is N-[(1R,2S,5R)-5-amino-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,5R)-5-amino-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]acetamide?
The canonical SMILES for N-[(1R,2S,5R)-5-amino-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]acetamide is CC(=O)N[C@@H]1C[C@H](N)CC[C@@H]1N1CC[C@H](Nc2ncnc3ccc(C(F)(F)F)cc23)C1=O.
What is the InChIKey of N-[(1R,2S,5R)-5-amino-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]acetamide?
The InChIKey is VLRDSZCQUGDLOB-RNJTYBCJSA-N. The full InChI is InChI=1S/C21H25F3N6O2/c1-11(31)28-17-9-13(25)3-5-18(17)30-7-6-16(20(30)32)29-19-14-8-12(21(22,23)24)2-4-15(14)26-10-27-19/h2,4,8,10,13,16-18H,3,5-7,9,25H2,1H3,(H,28,31)(H,26,27,29)/t13-,16+,17-,18+/m1/s1.
What are the key properties of N-[(1R,2S,5R)-5-amino-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]acetamide?
N-[(1R,2S,5R)-5-amino-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]acetamide has a molecular weight of 450.47 g/mol, XLogP of 2.05, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S,5R)-5-amino-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]acetamide is sourced from PubChem (CID 24794656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).