6-[4-amino-4-[4-(trifluoromethyl)phenyl]cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one

C22H20ClF3N2O2 — CID 25151959

IUPAC6-[4-amino-4-[4-(trifluoromethyl)phenyl]cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one
SMILESNC1(c2ccc(C(F)(F)F)cc2)CCC(Oc2cc3cc[nH]c(=O)c3cc2Cl)CC1
InChIInChI=1S/C22H20ClF3N2O2/c23-18-12-17-13(7-10-28-20(17)29)11-19(18)30-16-5-8-21(27,9-6-16)14-1-3-15(4-2-14)22(24,25)26/h1-4,7,10-12,16H,5-6,8-9,27H2,(H,28,29)
InChIKeyPMDHNRPMJQHUFI-UHFFFAOYSA-N
MW436.86 g/mol
LogP5.38
Rot. Bonds3

About 6-[4-amino-4-[4-(trifluoromethyl)phenyl]cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one

6-[4-amino-4-[4-(trifluoromethyl)phenyl]cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one (PubChem CID 25151959) has the molecular formula C22H20ClF3N2O2 and a molecular weight of 436.86 g/mol. Its IUPAC name is 6-[4-amino-4-[4-(trifluoromethyl)phenyl]cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-[4-amino-4-[4-(trifluoromethyl)phenyl]cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one
PubChem CID25151959
Molecular FormulaC22H20ClF3N2O2
Molecular Weight436.86 g/mol
Exact Mass436.12
IUPAC Name6-[4-amino-4-[4-(trifluoromethyl)phenyl]cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one
SMILESNC1(c2ccc(C(F)(F)F)cc2)CCC(Oc2cc3cc[nH]c(=O)c3cc2Cl)CC1
InChIInChI=1S/C22H20ClF3N2O2/c23-18-12-17-13(7-10-28-20(17)29)11-19(18)30-16-5-8-21(27,9-6-16)14-1-3-15(4-2-14)22(24,25)26/h1-4,7,10-12,16H,5-6,8-9,27H2,(H,28,29)
InChIKeyPMDHNRPMJQHUFI-UHFFFAOYSA-N
XLogP5.38
TPSA68.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.86
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[4-amino-4-[4-(trifluoromethyl)phenyl]cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one?
The IUPAC name of 6-[4-amino-4-[4-(trifluoromethyl)phenyl]cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one (CID 25151959) is 6-[4-amino-4-[4-(trifluoromethyl)phenyl]cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one.
What is the SMILES notation for 6-[4-amino-4-[4-(trifluoromethyl)phenyl]cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one?
The canonical SMILES for 6-[4-amino-4-[4-(trifluoromethyl)phenyl]cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one is NC1(c2ccc(C(F)(F)F)cc2)CCC(Oc2cc3cc[nH]c(=O)c3cc2Cl)CC1.
What is the InChIKey of 6-[4-amino-4-[4-(trifluoromethyl)phenyl]cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one?
The InChIKey is PMDHNRPMJQHUFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF3N2O2/c23-18-12-17-13(7-10-28-20(17)29)11-19(18)30-16-5-8-21(27,9-6-16)14-1-3-15(4-2-14)22(24,25)26/h1-4,7,10-12,16H,5-6,8-9,27H2,(H,28,29).
What are the key properties of 6-[4-amino-4-[4-(trifluoromethyl)phenyl]cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one?
6-[4-amino-4-[4-(trifluoromethyl)phenyl]cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one has a molecular weight of 436.86 g/mol, XLogP of 5.38, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-amino-4-[4-(trifluoromethyl)phenyl]cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one is sourced from PubChem (CID 25151959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).