[1-(trifluoromethyl)cyclopropyl]methyl N-(5'-acetyl-6',6'-dimethylspiro[cyclohexane-1,7'-pyrrolo[3,2-d]pyrimidine]-2'-yl)carbamate

C21H27F3N4O3 — CID 171346093

IUPAC[1-(trifluoromethyl)cyclopropyl]methyl N-(5'-acetyl-6',6'-dimethylspiro[cyclohexane-1,7'-pyrrolo[3,2-d]pyrimidine]-2'-yl)carbamate
SMILESCC(=O)N1c2cnc(NC(=O)OCC3(C(F)(F)F)CC3)nc2C2(CCCCC2)C1(C)C
InChIInChI=1S/C21H27F3N4O3/c1-13(29)28-14-11-25-16(27-17(30)31-12-19(9-10-19)21(22,23)24)26-15(14)20(18(28,2)3)7-5-4-6-8-20/h11H,4-10,12H2,1-3H3,(H,25,26,27,30)
InChIKeyJDELMZBOFIXWGA-UHFFFAOYSA-N
MW440.47 g/mol
LogP4.71
Rot. Bonds3

About [1-(trifluoromethyl)cyclopropyl]methyl N-(5'-acetyl-6',6'-dimethylspiro[cyclohexane-1,7'-pyrrolo[3,2-d]pyrimidine]-2'-yl)carbamate

[1-(trifluoromethyl)cyclopropyl]methyl N-(5'-acetyl-6',6'-dimethylspiro[cyclohexane-1,7'-pyrrolo[3,2-d]pyrimidine]-2'-yl)carbamate (PubChem CID 171346093) has the molecular formula C21H27F3N4O3 and a molecular weight of 440.47 g/mol. Its IUPAC name is [1-(trifluoromethyl)cyclopropyl]methyl N-(5'-acetyl-6',6'-dimethylspiro[cyclohexane-1,7'-pyrrolo[3,2-d]pyrimidine]-2'-yl)carbamate.

Molecular Properties

Compound Name[1-(trifluoromethyl)cyclopropyl]methyl N-(5'-acetyl-6',6'-dimethylspiro[cyclohexane-1,7'-pyrrolo[3,2-d]pyrimidine]-2'-yl)carbamate
PubChem CID171346093
Molecular FormulaC21H27F3N4O3
Molecular Weight440.47 g/mol
Exact Mass440.20
IUPAC Name[1-(trifluoromethyl)cyclopropyl]methyl N-(5'-acetyl-6',6'-dimethylspiro[cyclohexane-1,7'-pyrrolo[3,2-d]pyrimidine]-2'-yl)carbamate
SMILESCC(=O)N1c2cnc(NC(=O)OCC3(C(F)(F)F)CC3)nc2C2(CCCCC2)C1(C)C
InChIInChI=1S/C21H27F3N4O3/c1-13(29)28-14-11-25-16(27-17(30)31-12-19(9-10-19)21(22,23)24)26-15(14)20(18(28,2)3)7-5-4-6-8-20/h11H,4-10,12H2,1-3H3,(H,25,26,27,30)
InChIKeyJDELMZBOFIXWGA-UHFFFAOYSA-N
XLogP4.71
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.47
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-(trifluoromethyl)cyclopropyl]methyl N-(5'-acetyl-6',6'-dimethylspiro[cyclohexane-1,7'-pyrrolo[3,2-d]pyrimidine]-2'-yl)carbamate?
The IUPAC name of [1-(trifluoromethyl)cyclopropyl]methyl N-(5'-acetyl-6',6'-dimethylspiro[cyclohexane-1,7'-pyrrolo[3,2-d]pyrimidine]-2'-yl)carbamate (CID 171346093) is [1-(trifluoromethyl)cyclopropyl]methyl N-(5'-acetyl-6',6'-dimethylspiro[cyclohexane-1,7'-pyrrolo[3,2-d]pyrimidine]-2'-yl)carbamate.
What is the SMILES notation for [1-(trifluoromethyl)cyclopropyl]methyl N-(5'-acetyl-6',6'-dimethylspiro[cyclohexane-1,7'-pyrrolo[3,2-d]pyrimidine]-2'-yl)carbamate?
The canonical SMILES for [1-(trifluoromethyl)cyclopropyl]methyl N-(5'-acetyl-6',6'-dimethylspiro[cyclohexane-1,7'-pyrrolo[3,2-d]pyrimidine]-2'-yl)carbamate is CC(=O)N1c2cnc(NC(=O)OCC3(C(F)(F)F)CC3)nc2C2(CCCCC2)C1(C)C.
What is the InChIKey of [1-(trifluoromethyl)cyclopropyl]methyl N-(5'-acetyl-6',6'-dimethylspiro[cyclohexane-1,7'-pyrrolo[3,2-d]pyrimidine]-2'-yl)carbamate?
The InChIKey is JDELMZBOFIXWGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F3N4O3/c1-13(29)28-14-11-25-16(27-17(30)31-12-19(9-10-19)21(22,23)24)26-15(14)20(18(28,2)3)7-5-4-6-8-20/h11H,4-10,12H2,1-3H3,(H,25,26,27,30).
What are the key properties of [1-(trifluoromethyl)cyclopropyl]methyl N-(5'-acetyl-6',6'-dimethylspiro[cyclohexane-1,7'-pyrrolo[3,2-d]pyrimidine]-2'-yl)carbamate?
[1-(trifluoromethyl)cyclopropyl]methyl N-(5'-acetyl-6',6'-dimethylspiro[cyclohexane-1,7'-pyrrolo[3,2-d]pyrimidine]-2'-yl)carbamate has a molecular weight of 440.47 g/mol, XLogP of 4.71, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(trifluoromethyl)cyclopropyl]methyl N-(5'-acetyl-6',6'-dimethylspiro[cyclohexane-1,7'-pyrrolo[3,2-d]pyrimidine]-2'-yl)carbamate is sourced from PubChem (CID 171346093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).