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

C22H27F3N6O2 — CID 24794583

IUPACN-[(1R,2S,5R)-5-(methylamino)-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]acetamide
SMILESCN[C@@H]1CC[C@H](N2CC[C@H](Nc3ncnc4ccc(C(F)(F)F)cc34)C2=O)[C@H](NC(C)=O)C1
InChIInChI=1S/C22H27F3N6O2/c1-12(32)29-18-10-14(26-2)4-6-19(18)31-8-7-17(21(31)33)30-20-15-9-13(22(23,24)25)3-5-16(15)27-11-28-20/h3,5,9,11,14,17-19,26H,4,6-8,10H2,1-2H3,(H,29,32)(H,27,28,30)/t14-,17+,18-,19+/m1/s1
InChIKeyXAEGFERQJKCQQO-FDPIWHGQSA-N
MW464.49 g/mol
LogP2.31
Rot. Bonds5

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

N-[(1R,2S,5R)-5-(methylamino)-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]acetamide (PubChem CID 24794583) has the molecular formula C22H27F3N6O2 and a molecular weight of 464.49 g/mol. Its IUPAC name is N-[(1R,2S,5R)-5-(methylamino)-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]acetamide.

Molecular Properties

Compound NameN-[(1R,2S,5R)-5-(methylamino)-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]acetamide
PubChem CID24794583
Molecular FormulaC22H27F3N6O2
Molecular Weight464.49 g/mol
Exact Mass464.21
IUPAC NameN-[(1R,2S,5R)-5-(methylamino)-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]acetamide
SMILESCN[C@@H]1CC[C@H](N2CC[C@H](Nc3ncnc4ccc(C(F)(F)F)cc34)C2=O)[C@H](NC(C)=O)C1
InChIInChI=1S/C22H27F3N6O2/c1-12(32)29-18-10-14(26-2)4-6-19(18)31-8-7-17(21(31)33)30-20-15-9-13(22(23,24)25)3-5-16(15)27-11-28-20/h3,5,9,11,14,17-19,26H,4,6-8,10H2,1-2H3,(H,29,32)(H,27,28,30)/t14-,17+,18-,19+/m1/s1
InChIKeyXAEGFERQJKCQQO-FDPIWHGQSA-N
XLogP2.31
TPSA99.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.49
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[(1R,2S,5R)-5-(methylamino)-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-(methylamino)-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-(methylamino)-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]acetamide (CID 24794583) is N-[(1R,2S,5R)-5-(methylamino)-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-(methylamino)-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-(methylamino)-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]acetamide is CN[C@@H]1CC[C@H](N2CC[C@H](Nc3ncnc4ccc(C(F)(F)F)cc34)C2=O)[C@H](NC(C)=O)C1.
What is the InChIKey of N-[(1R,2S,5R)-5-(methylamino)-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]acetamide?
The InChIKey is XAEGFERQJKCQQO-FDPIWHGQSA-N. The full InChI is InChI=1S/C22H27F3N6O2/c1-12(32)29-18-10-14(26-2)4-6-19(18)31-8-7-17(21(31)33)30-20-15-9-13(22(23,24)25)3-5-16(15)27-11-28-20/h3,5,9,11,14,17-19,26H,4,6-8,10H2,1-2H3,(H,29,32)(H,27,28,30)/t14-,17+,18-,19+/m1/s1.
What are the key properties of N-[(1R,2S,5R)-5-(methylamino)-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]acetamide?
N-[(1R,2S,5R)-5-(methylamino)-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]acetamide has a molecular weight of 464.49 g/mol, XLogP of 2.31, 5 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-(methylamino)-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]acetamide is sourced from PubChem (CID 24794583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).