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

C21H17ClF3N3O — CID 11951378

IUPAC5-chloro-8-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalen-2-ol
SMILESOC1CCc2c(Cl)ccc(Nc3cc(-c4ccc(C(F)(F)F)cc4)ncn3)c2C1
InChIInChI=1S/C21H17ClF3N3O/c22-17-7-8-18(16-9-14(29)5-6-15(16)17)28-20-10-19(26-11-27-20)12-1-3-13(4-2-12)21(23,24)25/h1-4,7-8,10-11,14,29H,5-6,9H2,(H,26,27,28)
InChIKeyDJTKBJVKWXYQKY-UHFFFAOYSA-N
MW419.83 g/mol
LogP5.41
Rot. Bonds3

About 5-chloro-8-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalen-2-ol

5-chloro-8-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalen-2-ol (PubChem CID 11951378) has the molecular formula C21H17ClF3N3O and a molecular weight of 419.83 g/mol. Its IUPAC name is 5-chloro-8-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalen-2-ol.

Molecular Properties

Compound Name5-chloro-8-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalen-2-ol
PubChem CID11951378
Molecular FormulaC21H17ClF3N3O
Molecular Weight419.83 g/mol
Exact Mass419.10
IUPAC Name5-chloro-8-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalen-2-ol
SMILESOC1CCc2c(Cl)ccc(Nc3cc(-c4ccc(C(F)(F)F)cc4)ncn3)c2C1
InChIInChI=1S/C21H17ClF3N3O/c22-17-7-8-18(16-9-14(29)5-6-15(16)17)28-20-10-19(26-11-27-20)12-1-3-13(4-2-12)21(23,24)25/h1-4,7-8,10-11,14,29H,5-6,9H2,(H,26,27,28)
InChIKeyDJTKBJVKWXYQKY-UHFFFAOYSA-N
XLogP5.41
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.83
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-5-chloro-8-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalen-2-ol;(2S)-5-chloro-8-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalen-2-ol
CID 158582338
5-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-2,3-dihydro-1H-inden-2-ol
CID 58734200
N-(2-methylphenyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine
CID 10381898
(2S)-4-[[6-[2-(cyclopropylmethylamino)-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-2,3-dihydro-1H-inden-2-ol;(2R)-4-[[6-[2-(cyclopropylmethylamino)-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-2,3-dihydro-1H-inden-2-ol
CID 161194061
N-(2-methanimidoyl-2,3-dihydro-1H-inden-5-yl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine
CID 143320837
N-(2-propylphenyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine
CID 143320872
8-[[6-[2-methoxy-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalen-2-ol
CID 11951907
2-[[2-[6-[(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)amino]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]carbamoyl]-5-methylpyrrolidine-1-carboxylic acid
CID 69113871
4-[[6-[2-[cyclopentyl(methyl)amino]-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-2,3-dihydro-1H-inden-2-ol
CID 69125747
6-[2-chloro-5-(trifluoromethyl)anilino]-N-cyclopentylpyrimidine-4-carboxamide
CID 109341522
(2S)-N-[2-[6-[[(7R)-7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]amino]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]-1-propan-2-ylpyrrolidine-2-carboxamide
CID 11527096
1-[2-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenyl]butan-1-ol
CID 143320878

Frequently Asked Questions

What is the IUPAC name of 5-chloro-8-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalen-2-ol?
The IUPAC name of 5-chloro-8-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalen-2-ol (CID 11951378) is 5-chloro-8-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalen-2-ol.
What is the SMILES notation for 5-chloro-8-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalen-2-ol?
The canonical SMILES for 5-chloro-8-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalen-2-ol is OC1CCc2c(Cl)ccc(Nc3cc(-c4ccc(C(F)(F)F)cc4)ncn3)c2C1.
What is the InChIKey of 5-chloro-8-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalen-2-ol?
The InChIKey is DJTKBJVKWXYQKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF3N3O/c22-17-7-8-18(16-9-14(29)5-6-15(16)17)28-20-10-19(26-11-27-20)12-1-3-13(4-2-12)21(23,24)25/h1-4,7-8,10-11,14,29H,5-6,9H2,(H,26,27,28).
What are the key properties of 5-chloro-8-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalen-2-ol?
5-chloro-8-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalen-2-ol has a molecular weight of 419.83 g/mol, XLogP of 5.41, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-8-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalen-2-ol is sourced from PubChem (CID 11951378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).