6-fluoro-8-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalen-2-ol

C21H17F4N3O — CID 11951545

IUPAC6-fluoro-8-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalen-2-ol
SMILESOC1CCc2cc(F)cc(Nc3cc(-c4ccc(C(F)(F)F)cc4)ncn3)c2C1
InChIInChI=1S/C21H17F4N3O/c22-15-7-13-3-6-16(29)9-17(13)19(8-15)28-20-10-18(26-11-27-20)12-1-4-14(5-2-12)21(23,24)25/h1-2,4-5,7-8,10-11,16,29H,3,6,9H2,(H,26,27,28)
InChIKeyJWRFJKHYBQZYIN-UHFFFAOYSA-N
MW403.38 g/mol
LogP4.89
Rot. Bonds3

About 6-fluoro-8-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalen-2-ol

6-fluoro-8-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalen-2-ol (PubChem CID 11951545) has the molecular formula C21H17F4N3O and a molecular weight of 403.38 g/mol. Its IUPAC name is 6-fluoro-8-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalen-2-ol.

Molecular Properties

Compound Name6-fluoro-8-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalen-2-ol
PubChem CID11951545
Molecular FormulaC21H17F4N3O
Molecular Weight403.38 g/mol
Exact Mass403.13
IUPAC Name6-fluoro-8-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalen-2-ol
SMILESOC1CCc2cc(F)cc(Nc3cc(-c4ccc(C(F)(F)F)cc4)ncn3)c2C1
InChIInChI=1S/C21H17F4N3O/c22-15-7-13-3-6-16(29)9-17(13)19(8-15)28-20-10-18(26-11-27-20)12-1-4-14(5-2-12)21(23,24)25/h1-2,4-5,7-8,10-11,16,29H,3,6,9H2,(H,26,27,28)
InChIKeyJWRFJKHYBQZYIN-UHFFFAOYSA-N
XLogP4.89
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.38
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 6-fluoro-8-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalen-2-ol with MolForge

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Related Compounds

8-(6-(4-(Trifluoromethyl)phenyl)-pyrimidin-4-ylamino)-1,2,3,4-tetrahydronaphthalen-2-ol
CID 11951910
8-[[6-[4-(Trifluoromethyl)phenyl]pyrimidin-4-yl]amino]naphthalen-2-ol
CID 11951911
5-Chloro-8-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalen-2-ol
CID 11951378
7-Chloro-8-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalen-2-ol
CID 11951546
(1R)-1-phenyl-2-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]ethanol
CID 44204624
5-Bromo-8-(6-(4-(trifluoromethyl)phenyl)pyrimidin-4-ylamino)-1,2,3,4-tetrahydronaphthalen-2-ol
CID 44454360
(1R)-2-[[6-[3-fluoro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1-phenylethanol
CID 57918507
(1S)-2,2-difluoro-1-(3'-fluoro-5'-{[4-(trifluoromethyl)pyrimidin-2-yl]amino}biphenyl-4-yl)ethanol
CID 118307516
(1R)-2,2-difluoro-1-(3'-[(2,2,2-trifluoroethyl)amino]-5'-{[4-(trifluoromethyl)pyrimidin-2-yl]amino}biphenyl-4-yl)ethanol
CID 118307530
(1R)-2,2-difluoro-1-[4-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]ethanol
CID 118307547
(1R)-2,2-difluoro-1-[4-[2-fluoro-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]ethanol
CID 118307623
(1R)-2,2-difluoro-1-[4-[3-(trifluoromethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]ethanol
CID 118307626

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-8-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalen-2-ol?
The IUPAC name of 6-fluoro-8-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalen-2-ol (CID 11951545) is 6-fluoro-8-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalen-2-ol.
What is the SMILES notation for 6-fluoro-8-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalen-2-ol?
The canonical SMILES for 6-fluoro-8-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalen-2-ol is OC1CCc2cc(F)cc(Nc3cc(-c4ccc(C(F)(F)F)cc4)ncn3)c2C1.
What is the InChIKey of 6-fluoro-8-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalen-2-ol?
The InChIKey is JWRFJKHYBQZYIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F4N3O/c22-15-7-13-3-6-16(29)9-17(13)19(8-15)28-20-10-18(26-11-27-20)12-1-4-14(5-2-12)21(23,24)25/h1-2,4-5,7-8,10-11,16,29H,3,6,9H2,(H,26,27,28).
What are the key properties of 6-fluoro-8-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalen-2-ol?
6-fluoro-8-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalen-2-ol has a molecular weight of 403.38 g/mol, XLogP of 4.89, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-8-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalen-2-ol is sourced from PubChem (CID 11951545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).