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

C21H22ClF3N4O2 — CID 87541779

IUPACtert-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
SMILESCC(C)(C)OC(=O)N1CC2CC(C1)c1cc(Nc3ncc(C(F)(F)F)c(Cl)n3)ccc12
InChIInChI=1S/C21H22ClF3N4O2/c1-20(2,3)31-19(30)29-9-11-6-12(10-29)15-7-13(4-5-14(11)15)27-18-26-8-16(17(22)28-18)21(23,24)25/h4-5,7-8,11-12H,6,9-10H2,1-3H3,(H,26,27,28)
InChIKeyVKOPQYWHPOEJKH-UHFFFAOYSA-N
MW454.88 g/mol
LogP5.71
Rot. Bonds2

About 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

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 (PubChem CID 87541779) has the molecular formula C21H22ClF3N4O2 and a molecular weight of 454.88 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID87541779
Molecular FormulaC21H22ClF3N4O2
Molecular Weight454.88 g/mol
Exact Mass454.14
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)N1CC2CC(C1)c1cc(Nc3ncc(C(F)(F)F)c(Cl)n3)ccc12
InChIInChI=1S/C21H22ClF3N4O2/c1-20(2,3)31-19(30)29-9-11-6-12(10-29)15-7-13(4-5-14(11)15)27-18-26-8-16(17(22)28-18)21(23,24)25/h4-5,7-8,11-12H,6,9-10H2,1-3H3,(H,26,27,28)
InChIKeyVKOPQYWHPOEJKH-UHFFFAOYSA-N
XLogP5.71
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.88
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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
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
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
tert-butyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidine-1-carboxylate
CID 88577009
(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-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-ethylphenyl]piperidine-1-carboxylate
CID 86675844
tert-butyl N-[1-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]carbamate
CID 86675723
tert-butyl (1R,4R)-5-[5-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-6-cyclopropyl-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 168889688
tert-butyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]piperidine-1-carboxylate
CID 168889391
tert-butyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-ethylpyrazol-1-yl]piperidine-1-carboxylate
CID 170317913
tert-butyl 4-[4-[[4-(4-amino-4-oxo-1-phenylbutan-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylphenyl]piperidine-1-carboxylate
CID 90007538
tert-butyl 3-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate
CID 150678956

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N1CC2CC(C1)c1cc(Nc3ncc(C(F)(F)F)c(Cl)n3)ccc12.
What is the InChIKey of 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?
The InChIKey is VKOPQYWHPOEJKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClF3N4O2/c1-20(2,3)31-19(30)29-9-11-6-12(10-29)15-7-13(4-5-14(11)15)27-18-26-8-16(17(22)28-18)21(23,24)25/h4-5,7-8,11-12H,6,9-10H2,1-3H3,(H,26,27,28).
What are the key properties of 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?
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 has a molecular weight of 454.88 g/mol, XLogP of 5.71, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 87541779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).