methyl N-[1-[4-[3-[3-[6-(trifluoromethyl)quinazolin-4-yl]propanoylamino]azetidin-1-yl]cyclohexyl]propyl]carbamate

C26H34F3N5O3 — CID 58562586

IUPACmethyl N-[1-[4-[3-[3-[6-(trifluoromethyl)quinazolin-4-yl]propanoylamino]azetidin-1-yl]cyclohexyl]propyl]carbamate
SMILESCCC(NC(=O)OC)C1CCC(N2CC(NC(=O)CCc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1
InChIInChI=1S/C26H34F3N5O3/c1-3-21(33-25(36)37-2)16-4-7-19(8-5-16)34-13-18(14-34)32-24(35)11-10-23-20-12-17(26(27,28)29)6-9-22(20)30-15-31-23/h6,9,12,15-16,18-19,21H,3-5,7-8,10-11,13-14H2,1-2H3,(H,32,35)(H,33,36)
InChIKeyAJGDGJFGRGKVEL-UHFFFAOYSA-N
MW521.58 g/mol
LogP4.07
Rot. Bonds8

About methyl N-[1-[4-[3-[3-[6-(trifluoromethyl)quinazolin-4-yl]propanoylamino]azetidin-1-yl]cyclohexyl]propyl]carbamate

methyl N-[1-[4-[3-[3-[6-(trifluoromethyl)quinazolin-4-yl]propanoylamino]azetidin-1-yl]cyclohexyl]propyl]carbamate (PubChem CID 58562586) has the molecular formula C26H34F3N5O3 and a molecular weight of 521.58 g/mol. Its IUPAC name is methyl N-[1-[4-[3-[3-[6-(trifluoromethyl)quinazolin-4-yl]propanoylamino]azetidin-1-yl]cyclohexyl]propyl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-[4-[3-[3-[6-(trifluoromethyl)quinazolin-4-yl]propanoylamino]azetidin-1-yl]cyclohexyl]propyl]carbamate
PubChem CID58562586
Molecular FormulaC26H34F3N5O3
Molecular Weight521.58 g/mol
Exact Mass521.26
IUPAC Namemethyl N-[1-[4-[3-[3-[6-(trifluoromethyl)quinazolin-4-yl]propanoylamino]azetidin-1-yl]cyclohexyl]propyl]carbamate
SMILESCCC(NC(=O)OC)C1CCC(N2CC(NC(=O)CCc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1
InChIInChI=1S/C26H34F3N5O3/c1-3-21(33-25(36)37-2)16-4-7-19(8-5-16)34-13-18(14-34)32-24(35)11-10-23-20-12-17(26(27,28)29)6-9-22(20)30-15-31-23/h6,9,12,15-16,18-19,21H,3-5,7-8,10-11,13-14H2,1-2H3,(H,32,35)(H,33,36)
InChIKeyAJGDGJFGRGKVEL-UHFFFAOYSA-N
XLogP4.07
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.58
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl N-[1-[4-[3-[3-[6-(trifluoromethyl)quinazolin-4-yl]propanoylamino]azetidin-1-yl]cyclohexyl]propyl]carbamate with MolForge

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Related Compounds

n-((1r,2s,5r)-5-(Tert-butylamino)-2-((s)-2-oxo-3-(6-(trifluoromethyl)quinazolin-4-ylamino)pyrrolidin-1-yl)cyclohexyl)acetamide
CID 23725180
Bms-681
CID 68764898
3-(2-aminoquinazolin-6-yl)-4-methyl-1-(3-(trifluoromethyl)phenyl)pyridin-2(1H)-one
CID 24812719
(s)-1-((1s,2s,4r)-2-Isopropyl-4-(isopropyl(methyl)amino)cyclohexyl)-3-(6-(trifluoromethyl)quinazolin-4-ylamino)pyrrolidin-2-one
CID 16064151
N-((1r,2s,5r)-5-(isopropyl(methyl)amino)-2-((s)-2-oxo-3-((6-(trifluoromethyl)quinazolin-4-yl)amino)pyrrolidin-1-yl)cyclohexyl)acetamide
CID 23725177
(S)-1-((1S,2R,4R)-2-ethyl-4-(isopropyl(methyl)amino)-cyclohexyl)-3-(6-(trifluoromethyl)quinazolin-4-ylamino)pyrrolidin-2-one
CID 68764925
N-((1R,2S,5R)-5-(methylamino)-2-((3S)-2-oxo-3-((6-(trifluoromethyl)-4-quinazolinyl)amino)-1-pyrrolidinyl)cyclohexyl)acetamide
CID 24794583
N-((1R,2S,5R)-5-(dimethylamino)-2-((3S)-2-oxo-3-((6-(trifluoromethyl)-4-quinazolinyl)amino)-1-pyrrolidinyl)cyclohexyl)acetamide
CID 24794585
N-((1R,2S,5R)-5-(isopropylamino)-2-((3S)-2-oxo-3-((6-(trifluoromethyl)-4-quinazolinyl)amino)-1-pyrrolidinyl)cyclohexyl)acetamide
CID 24794624
N-((1R,2S,5R)-5-amino-2-((3S)-2-oxo-3-((6-(trifluoromethyl)-4-quinazolinyl)amino)-1-pyrrolidinyl)cyclohexyl)acetamide
CID 24794656
3-(2-aminoquinazolin-6-yl)-4-methyl-1-(4-(trifluoromethyl)phenyl)pyridin-2(1H)-one
CID 24879308
3-(2-aminoquinazolin-6-yl)-1-(3-fluoro-4-methylphenyl)-4-methylpyridin-2(1H)-one
CID 24879311

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[4-[3-[3-[6-(trifluoromethyl)quinazolin-4-yl]propanoylamino]azetidin-1-yl]cyclohexyl]propyl]carbamate?
The IUPAC name of methyl N-[1-[4-[3-[3-[6-(trifluoromethyl)quinazolin-4-yl]propanoylamino]azetidin-1-yl]cyclohexyl]propyl]carbamate (CID 58562586) is methyl N-[1-[4-[3-[3-[6-(trifluoromethyl)quinazolin-4-yl]propanoylamino]azetidin-1-yl]cyclohexyl]propyl]carbamate.
What is the SMILES notation for methyl N-[1-[4-[3-[3-[6-(trifluoromethyl)quinazolin-4-yl]propanoylamino]azetidin-1-yl]cyclohexyl]propyl]carbamate?
The canonical SMILES for methyl N-[1-[4-[3-[3-[6-(trifluoromethyl)quinazolin-4-yl]propanoylamino]azetidin-1-yl]cyclohexyl]propyl]carbamate is CCC(NC(=O)OC)C1CCC(N2CC(NC(=O)CCc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1.
What is the InChIKey of methyl N-[1-[4-[3-[3-[6-(trifluoromethyl)quinazolin-4-yl]propanoylamino]azetidin-1-yl]cyclohexyl]propyl]carbamate?
The InChIKey is AJGDGJFGRGKVEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34F3N5O3/c1-3-21(33-25(36)37-2)16-4-7-19(8-5-16)34-13-18(14-34)32-24(35)11-10-23-20-12-17(26(27,28)29)6-9-22(20)30-15-31-23/h6,9,12,15-16,18-19,21H,3-5,7-8,10-11,13-14H2,1-2H3,(H,32,35)(H,33,36).
What are the key properties of methyl N-[1-[4-[3-[3-[6-(trifluoromethyl)quinazolin-4-yl]propanoylamino]azetidin-1-yl]cyclohexyl]propyl]carbamate?
methyl N-[1-[4-[3-[3-[6-(trifluoromethyl)quinazolin-4-yl]propanoylamino]azetidin-1-yl]cyclohexyl]propyl]carbamate has a molecular weight of 521.58 g/mol, XLogP of 4.07, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-[4-[3-[3-[6-(trifluoromethyl)quinazolin-4-yl]propanoylamino]azetidin-1-yl]cyclohexyl]propyl]carbamate is sourced from PubChem (CID 58562586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).