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

C18H14ClF5N4O — CID 87542036

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]-2,2-difluoroethanone
SMILESO=C(C(F)F)N1CC2CC(C1)c1cc(Nc3ncc(C(F)(F)F)c(Cl)n3)ccc12
InChIInChI=1S/C18H14ClF5N4O/c19-14-13(18(22,23)24)5-25-17(27-14)26-10-1-2-11-8-3-9(12(11)4-10)7-28(6-8)16(29)15(20)21/h1-2,4-5,8-9,15H,3,6-7H2,(H,25,26,27)
InChIKeyBRQXAHHDOBHBCU-UHFFFAOYSA-N
MW432.78 g/mol
LogP4.57
Rot. Bonds3

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]-2,2-difluoroethanone

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 (PubChem CID 87542036) has the molecular formula C18H14ClF5N4O and a molecular weight of 432.78 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]-2,2-difluoroethanone.

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]-2,2-difluoroethanone
PubChem CID87542036
Molecular FormulaC18H14ClF5N4O
Molecular Weight432.78 g/mol
Exact Mass432.08
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]-2,2-difluoroethanone
SMILESO=C(C(F)F)N1CC2CC(C1)c1cc(Nc3ncc(C(F)(F)F)c(Cl)n3)ccc12
InChIInChI=1S/C18H14ClF5N4O/c19-14-13(18(22,23)24)5-25-17(27-14)26-10-1-2-11-8-3-9(12(11)4-10)7-28(6-8)16(29)15(20)21/h1-2,4-5,8-9,15H,3,6-7H2,(H,25,26,27)
InChIKeyBRQXAHHDOBHBCU-UHFFFAOYSA-N
XLogP4.57
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.78
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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]-2,2-difluoroethanone 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-methoxyethanone
CID 90911248
(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
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
tert-butyl N-[1-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]carbamate
CID 86675723
benzyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate
CID 87266599
1-[4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone
CID 118464953
tert-butyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidine-1-carboxylate
CID 88577009
4-chloro-N-(3-propylsulfanylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine
CID 86658167
(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]-2,2-difluoroethanone?
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]-2,2-difluoroethanone (CID 87542036) 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]-2,2-difluoroethanone.
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]-2,2-difluoroethanone?
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]-2,2-difluoroethanone is O=C(C(F)F)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]-2,2-difluoroethanone?
The InChIKey is BRQXAHHDOBHBCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF5N4O/c19-14-13(18(22,23)24)5-25-17(27-14)26-10-1-2-11-8-3-9(12(11)4-10)7-28(6-8)16(29)15(20)21/h1-2,4-5,8-9,15H,3,6-7H2,(H,25,26,27).
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]-2,2-difluoroethanone?
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 has a molecular weight of 432.78 g/mol, XLogP of 4.57, 3 rotatable bonds, 1 hydrogen bond donors, and 4 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]-2,2-difluoroethanone is sourced from PubChem (CID 87542036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).