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

C21H17ClF3N3O — CID 11951546

IUPAC7-chloro-8-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalen-2-ol
SMILESOC1CCc2ccc(Cl)c(Nc3cc(-c4ccc(C(F)(F)F)cc4)ncn3)c2C1
InChIInChI=1S/C21H17ClF3N3O/c22-17-8-4-12-3-7-15(29)9-16(12)20(17)28-19-10-18(26-11-27-19)13-1-5-14(6-2-13)21(23,24)25/h1-2,4-6,8,10-11,15,29H,3,7,9H2,(H,26,27,28)
InChIKeyIQMMVCZTEATURZ-UHFFFAOYSA-N
MW419.83 g/mol
LogP5.41
Rot. Bonds3

About 7-chloro-8-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalen-2-ol

7-chloro-8-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalen-2-ol (PubChem CID 11951546) has the molecular formula C21H17ClF3N3O and a molecular weight of 419.83 g/mol. Its IUPAC name is 7-chloro-8-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalen-2-ol.

Molecular Properties

Compound Name7-chloro-8-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalen-2-ol
PubChem CID11951546
Molecular FormulaC21H17ClF3N3O
Molecular Weight419.83 g/mol
Exact Mass419.10
IUPAC Name7-chloro-8-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalen-2-ol
SMILESOC1CCc2ccc(Cl)c(Nc3cc(-c4ccc(C(F)(F)F)cc4)ncn3)c2C1
InChIInChI=1S/C21H17ClF3N3O/c22-17-8-4-12-3-7-15(29)9-16(12)20(17)28-19-10-18(26-11-27-19)13-1-5-14(6-2-13)21(23,24)25/h1-2,4-6,8,10-11,15,29H,3,7,9H2,(H,26,27,28)
InChIKeyIQMMVCZTEATURZ-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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Frequently Asked Questions

What is the IUPAC name of 7-chloro-8-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalen-2-ol?
The IUPAC name of 7-chloro-8-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalen-2-ol (CID 11951546) is 7-chloro-8-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalen-2-ol.
What is the SMILES notation for 7-chloro-8-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalen-2-ol?
The canonical SMILES for 7-chloro-8-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalen-2-ol is OC1CCc2ccc(Cl)c(Nc3cc(-c4ccc(C(F)(F)F)cc4)ncn3)c2C1.
What is the InChIKey of 7-chloro-8-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalen-2-ol?
The InChIKey is IQMMVCZTEATURZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF3N3O/c22-17-8-4-12-3-7-15(29)9-16(12)20(17)28-19-10-18(26-11-27-19)13-1-5-14(6-2-13)21(23,24)25/h1-2,4-6,8,10-11,15,29H,3,7,9H2,(H,26,27,28).
What are the key properties of 7-chloro-8-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalen-2-ol?
7-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 7-chloro-8-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalen-2-ol is sourced from PubChem (CID 11951546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).