(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

C42H34Cl2F6N6O2 — CID 158582338

IUPAC(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
SMILESO[C@@H]1CCc2c(Cl)ccc(Nc3cc(-c4ccc(C(F)(F)F)cc4)ncn3)c2C1.O[C@H]1CCc2c(Cl)ccc(Nc3cc(-c4ccc(C(F)(F)F)cc4)ncn3)c2C1
InChIInChI=1S/2C21H17ClF3N3O/c2*22-17-7-8-18(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/h2*1-4,7-8,10-11,14,29H,5-6,9H2,(H,26,27,28)/t2*14-/m10/s1
InChIKeyHTKDIZZIGNBYBU-IKFJUQJOSA-N
MW839.67 g/mol
LogP10.82
Rot. Bonds6

About (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

(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 (PubChem CID 158582338) has the molecular formula C42H34Cl2F6N6O2 and a molecular weight of 839.67 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID158582338
Molecular FormulaC42H34Cl2F6N6O2
Molecular Weight839.67 g/mol
Exact Mass838.20
IUPAC Name(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
SMILESO[C@@H]1CCc2c(Cl)ccc(Nc3cc(-c4ccc(C(F)(F)F)cc4)ncn3)c2C1.O[C@H]1CCc2c(Cl)ccc(Nc3cc(-c4ccc(C(F)(F)F)cc4)ncn3)c2C1
InChIInChI=1S/2C21H17ClF3N3O/c2*22-17-7-8-18(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/h2*1-4,7-8,10-11,14,29H,5-6,9H2,(H,26,27,28)/t2*14-/m10/s1
InChIKeyHTKDIZZIGNBYBU-IKFJUQJOSA-N
XLogP10.82
TPSA116.08 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.67
LogP ≤ 510.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O[C@@H]1CCc2c(Cl)ccc(Nc3cc(-c4ccc(C(F)(F)F)cc4)ncn3)c2C1.O[C@H]1CCc2c(Cl)ccc(Nc3cc(-c4ccc(C(F)(F)F)cc4)ncn3)c2C1.
What is the InChIKey of (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?
The InChIKey is HTKDIZZIGNBYBU-IKFJUQJOSA-N. The full InChI is InChI=1S/2C21H17ClF3N3O/c2*22-17-7-8-18(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/h2*1-4,7-8,10-11,14,29H,5-6,9H2,(H,26,27,28)/t2*14-/m10/s1.
What are the key properties of (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?
(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 has a molecular weight of 839.67 g/mol, XLogP of 10.82, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 158582338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).