1-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-10-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-10-yl]-2-methoxyethanone

C19H18ClF3N4O2 — CID 90911248

IUPAC1-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-10-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-10-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CC2CC(C1)c1cc(Nc3ncc(C(F)(F)F)c(Cl)n3)ccc12
InChIInChI=1S/C19H18ClF3N4O2/c1-29-9-16(28)27-7-10-4-11(8-27)14-5-12(2-3-13(10)14)25-18-24-6-15(17(20)26-18)19(21,22)23/h2-3,5-6,10-11H,4,7-9H2,1H3,(H,24,25,26)
InChIKeyVBHSGARPPFUGGJ-UHFFFAOYSA-N
MW426.83 g/mol
LogP3.95
Rot. Bonds4

About 1-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-10-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-10-yl]-2-methoxyethanone

1-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-10-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-10-yl]-2-methoxyethanone (PubChem CID 90911248) has the molecular formula C19H18ClF3N4O2 and a molecular weight of 426.83 g/mol. Its IUPAC name is 1-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-10-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-10-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-10-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-10-yl]-2-methoxyethanone
PubChem CID90911248
Molecular FormulaC19H18ClF3N4O2
Molecular Weight426.83 g/mol
Exact Mass426.11
IUPAC Name1-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-10-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-10-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CC2CC(C1)c1cc(Nc3ncc(C(F)(F)F)c(Cl)n3)ccc12
InChIInChI=1S/C19H18ClF3N4O2/c1-29-9-16(28)27-7-10-4-11(8-27)14-5-12(2-3-13(10)14)25-18-24-6-15(17(20)26-18)19(21,22)23/h2-3,5-6,10-11H,4,7-9H2,1H3,(H,24,25,26)
InChIKeyVBHSGARPPFUGGJ-UHFFFAOYSA-N
XLogP3.95
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.83
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-10-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-10-yl]-2-methoxyethanone with MolForge

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Related Compounds

tert-butyl 4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-10-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-10-carboxylate
CID 87541779
1-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-10-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-10-yl]-2,2-difluoroethanone
CID 87542036
(1R,8S)-4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-11-carboxylic acid
CID 142779638
tert-butyl 4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-11-carboxylate
CID 142695853
1-[(1S,8R)-4-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-11-yl]-2-methoxyethanone
CID 24965667
1-[4-[[4-(2-methoxyethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-11-yl]ethanone
CID 24965668
4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-ethylbenzamide
CID 146252488
[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl carbamate
CID 175488433
3-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pentan-3-yloxy-hydroxy-oxophosphanium
CID 87325956
1-[4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone
CID 118464953
N-[2-[(1R,8S)-4-[[4-(cyclobutylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-11-yl]-2-oxoethyl]acetamide
CID 51346455
(1R,8S)-4-[[4-(propylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-11-carboxylic acid
CID 142779628

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-10-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-10-yl]-2-methoxyethanone?
The IUPAC name of 1-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-10-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-10-yl]-2-methoxyethanone (CID 90911248) is 1-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-10-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-10-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-10-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-10-yl]-2-methoxyethanone?
The canonical SMILES for 1-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-10-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-10-yl]-2-methoxyethanone is COCC(=O)N1CC2CC(C1)c1cc(Nc3ncc(C(F)(F)F)c(Cl)n3)ccc12.
What is the InChIKey of 1-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-10-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-10-yl]-2-methoxyethanone?
The InChIKey is VBHSGARPPFUGGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClF3N4O2/c1-29-9-16(28)27-7-10-4-11(8-27)14-5-12(2-3-13(10)14)25-18-24-6-15(17(20)26-18)19(21,22)23/h2-3,5-6,10-11H,4,7-9H2,1H3,(H,24,25,26).
What are the key properties of 1-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-10-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-10-yl]-2-methoxyethanone?
1-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-10-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-10-yl]-2-methoxyethanone has a molecular weight of 426.83 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-10-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-10-yl]-2-methoxyethanone is sourced from PubChem (CID 90911248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).