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

C23H29F3N6O2 — CID 24794585

IUPACN-[(1R,2S,5R)-5-(dimethylamino)-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(C)C)CC[C@@H]1N1CC[C@H](Nc2ncnc3ccc(C(F)(F)F)cc23)C1=O
InChIInChI=1S/C23H29F3N6O2/c1-13(33)29-19-11-15(31(2)3)5-7-20(19)32-9-8-18(22(32)34)30-21-16-10-14(23(24,25)26)4-6-17(16)27-12-28-21/h4,6,10,12,15,18-20H,5,7-9,11H2,1-3H3,(H,29,33)(H,27,28,30)/t15-,18+,19-,20+/m1/s1
InChIKeyMTLYFKMTORWDHI-NMLACTOBSA-N
MW478.52 g/mol
LogP2.65
Rot. Bonds5

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

N-[(1R,2S,5R)-5-(dimethylamino)-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]acetamide (PubChem CID 24794585) has the molecular formula C23H29F3N6O2 and a molecular weight of 478.52 g/mol. Its IUPAC name is N-[(1R,2S,5R)-5-(dimethylamino)-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]acetamide.

Molecular Properties

Compound NameN-[(1R,2S,5R)-5-(dimethylamino)-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]acetamide
PubChem CID24794585
Molecular FormulaC23H29F3N6O2
Molecular Weight478.52 g/mol
Exact Mass478.23
IUPAC NameN-[(1R,2S,5R)-5-(dimethylamino)-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(C)C)CC[C@@H]1N1CC[C@H](Nc2ncnc3ccc(C(F)(F)F)cc23)C1=O
InChIInChI=1S/C23H29F3N6O2/c1-13(33)29-19-11-15(31(2)3)5-7-20(19)32-9-8-18(22(32)34)30-21-16-10-14(23(24,25)26)4-6-17(16)27-12-28-21/h4,6,10,12,15,18-20H,5,7-9,11H2,1-3H3,(H,29,33)(H,27,28,30)/t15-,18+,19-,20+/m1/s1
InChIKeyMTLYFKMTORWDHI-NMLACTOBSA-N
XLogP2.65
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.52
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(1R,2S,5R)-5-(dimethylamino)-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-(dimethylamino)-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-(dimethylamino)-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]acetamide (CID 24794585) is N-[(1R,2S,5R)-5-(dimethylamino)-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-(dimethylamino)-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-(dimethylamino)-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(C)C)CC[C@@H]1N1CC[C@H](Nc2ncnc3ccc(C(F)(F)F)cc23)C1=O.
What is the InChIKey of N-[(1R,2S,5R)-5-(dimethylamino)-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]acetamide?
The InChIKey is MTLYFKMTORWDHI-NMLACTOBSA-N. The full InChI is InChI=1S/C23H29F3N6O2/c1-13(33)29-19-11-15(31(2)3)5-7-20(19)32-9-8-18(22(32)34)30-21-16-10-14(23(24,25)26)4-6-17(16)27-12-28-21/h4,6,10,12,15,18-20H,5,7-9,11H2,1-3H3,(H,29,33)(H,27,28,30)/t15-,18+,19-,20+/m1/s1.
What are the key properties of N-[(1R,2S,5R)-5-(dimethylamino)-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]acetamide?
N-[(1R,2S,5R)-5-(dimethylamino)-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]acetamide has a molecular weight of 478.52 g/mol, XLogP of 2.65, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S,5R)-5-(dimethylamino)-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]acetamide is sourced from PubChem (CID 24794585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).