methyl N-[1-[4-[3-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexyl]propyl]carbamate

C25H33F3N6O3 — CID 70642243

IUPACmethyl N-[1-[4-[3-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexyl]propyl]carbamate
SMILESCCC(NC(=O)OC)C1CCC(N2CC(NC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1
InChIInChI=1S/C25H33F3N6O3/c1-3-20(33-24(36)37-2)15-4-7-18(8-5-15)34-12-17(13-34)32-22(35)11-29-23-19-10-16(25(26,27)28)6-9-21(19)30-14-31-23/h6,9-10,14-15,17-18,20H,3-5,7-8,11-13H2,1-2H3,(H,32,35)(H,33,36)(H,29,30,31)
InChIKeyABWABKGVIGVQIY-UHFFFAOYSA-N
MW522.57 g/mol
LogP3.55
Rot. Bonds8

About methyl N-[1-[4-[3-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexyl]propyl]carbamate

methyl N-[1-[4-[3-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexyl]propyl]carbamate (PubChem CID 70642243) has the molecular formula C25H33F3N6O3 and a molecular weight of 522.57 g/mol. Its IUPAC name is methyl N-[1-[4-[3-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexyl]propyl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-[4-[3-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexyl]propyl]carbamate
PubChem CID70642243
Molecular FormulaC25H33F3N6O3
Molecular Weight522.57 g/mol
Exact Mass522.26
IUPAC Namemethyl N-[1-[4-[3-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexyl]propyl]carbamate
SMILESCCC(NC(=O)OC)C1CCC(N2CC(NC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1
InChIInChI=1S/C25H33F3N6O3/c1-3-20(33-24(36)37-2)15-4-7-18(8-5-15)34-12-17(13-34)32-22(35)11-29-23-19-10-16(25(26,27)28)6-9-21(19)30-14-31-23/h6,9-10,14-15,17-18,20H,3-5,7-8,11-13H2,1-2H3,(H,32,35)(H,33,36)(H,29,30,31)
InChIKeyABWABKGVIGVQIY-UHFFFAOYSA-N
XLogP3.55
TPSA108.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.57
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[1-[4-[1-(methylcarbamoylamino)propyl]cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide
CID 54769536
N-[1-[4-(1-hydroxy-2,2-dimethylpropyl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide
CID 54769072
N-[1-[4-[4-(2,2,2-trifluoro-1-hydroxyethyl)cyclohexyl]cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide
CID 118176379
N-ethyl-4-[3-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexane-1-carboxamide
CID 54769306
N-[1-[4-(1-hydroxypropyl)-4-methylcyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide
CID 123240699
N-[1-[4-[hydroxy(1,3-thiazol-5-yl)methyl]cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide
CID 54769074
N-[1-[4-[methyl(methylsulfonyl)amino]cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide
CID 54771513
N-[1-[4-[(R)-cyclopropyl(hydroxy)methyl]-1-deuteriocyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide
CID 88547542
N-[1-[4-hydroxy-4-(1-hydroxy-2,2-dimethylpropyl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide
CID 118176353
N-[1-[4-(piperidin-1-ylmethyl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide
CID 123366097
N-[1-[4-(4-hydroxyhepta-1,6-dien-4-yl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide
CID 54770833
1-[1-[4-(1-hydroxybutyl)cyclohexyl]azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one
CID 58562880

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[4-[3-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexyl]propyl]carbamate?
The IUPAC name of methyl N-[1-[4-[3-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexyl]propyl]carbamate (CID 70642243) is methyl N-[1-[4-[3-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexyl]propyl]carbamate.
What is the SMILES notation for methyl N-[1-[4-[3-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexyl]propyl]carbamate?
The canonical SMILES for methyl N-[1-[4-[3-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexyl]propyl]carbamate is CCC(NC(=O)OC)C1CCC(N2CC(NC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1.
What is the InChIKey of methyl N-[1-[4-[3-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexyl]propyl]carbamate?
The InChIKey is ABWABKGVIGVQIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33F3N6O3/c1-3-20(33-24(36)37-2)15-4-7-18(8-5-15)34-12-17(13-34)32-22(35)11-29-23-19-10-16(25(26,27)28)6-9-21(19)30-14-31-23/h6,9-10,14-15,17-18,20H,3-5,7-8,11-13H2,1-2H3,(H,32,35)(H,33,36)(H,29,30,31).
What are the key properties of methyl N-[1-[4-[3-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexyl]propyl]carbamate?
methyl N-[1-[4-[3-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexyl]propyl]carbamate has a molecular weight of 522.57 g/mol, XLogP of 3.55, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-[4-[3-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexyl]propyl]carbamate is sourced from PubChem (CID 70642243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).