[1-[(2-chlorophenyl)methyl]-3-(2-fluoropyrimidin-5-yl)-5-(trifluoromethoxy)indol-2-yl]methanol

C21H14ClF4N3O2 — CID 118971369

IUPAC[1-[(2-chlorophenyl)methyl]-3-(2-fluoropyrimidin-5-yl)-5-(trifluoromethoxy)indol-2-yl]methanol
SMILESOCc1c(-c2cnc(F)nc2)c2cc(OC(F)(F)F)ccc2n1Cc1ccccc1Cl
InChIInChI=1S/C21H14ClF4N3O2/c22-16-4-2-1-3-12(16)10-29-17-6-5-14(31-21(24,25)26)7-15(17)19(18(29)11-30)13-8-27-20(23)28-9-13/h1-9,30H,10-11H2
InChIKeyJRYZMJRJHWNYJS-UHFFFAOYSA-N
MW451.81 g/mol
LogP5.33
Rot. Bonds5

About [1-[(2-chlorophenyl)methyl]-3-(2-fluoropyrimidin-5-yl)-5-(trifluoromethoxy)indol-2-yl]methanol

[1-[(2-chlorophenyl)methyl]-3-(2-fluoropyrimidin-5-yl)-5-(trifluoromethoxy)indol-2-yl]methanol (PubChem CID 118971369) has the molecular formula C21H14ClF4N3O2 and a molecular weight of 451.81 g/mol. Its IUPAC name is [1-[(2-chlorophenyl)methyl]-3-(2-fluoropyrimidin-5-yl)-5-(trifluoromethoxy)indol-2-yl]methanol.

Molecular Properties

Compound Name[1-[(2-chlorophenyl)methyl]-3-(2-fluoropyrimidin-5-yl)-5-(trifluoromethoxy)indol-2-yl]methanol
PubChem CID118971369
Molecular FormulaC21H14ClF4N3O2
Molecular Weight451.81 g/mol
Exact Mass451.07
IUPAC Name[1-[(2-chlorophenyl)methyl]-3-(2-fluoropyrimidin-5-yl)-5-(trifluoromethoxy)indol-2-yl]methanol
SMILESOCc1c(-c2cnc(F)nc2)c2cc(OC(F)(F)F)ccc2n1Cc1ccccc1Cl
InChIInChI=1S/C21H14ClF4N3O2/c22-16-4-2-1-3-12(16)10-29-17-6-5-14(31-21(24,25)26)7-15(17)19(18(29)11-30)13-8-27-20(23)28-9-13/h1-9,30H,10-11H2
InChIKeyJRYZMJRJHWNYJS-UHFFFAOYSA-N
XLogP5.33
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.81
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-[(2-chlorophenyl)methyl]-3-(2-fluoropyrimidin-5-yl)-5-(trifluoromethoxy)indol-2-yl]methanol?
The IUPAC name of [1-[(2-chlorophenyl)methyl]-3-(2-fluoropyrimidin-5-yl)-5-(trifluoromethoxy)indol-2-yl]methanol (CID 118971369) is [1-[(2-chlorophenyl)methyl]-3-(2-fluoropyrimidin-5-yl)-5-(trifluoromethoxy)indol-2-yl]methanol.
What is the SMILES notation for [1-[(2-chlorophenyl)methyl]-3-(2-fluoropyrimidin-5-yl)-5-(trifluoromethoxy)indol-2-yl]methanol?
The canonical SMILES for [1-[(2-chlorophenyl)methyl]-3-(2-fluoropyrimidin-5-yl)-5-(trifluoromethoxy)indol-2-yl]methanol is OCc1c(-c2cnc(F)nc2)c2cc(OC(F)(F)F)ccc2n1Cc1ccccc1Cl.
What is the InChIKey of [1-[(2-chlorophenyl)methyl]-3-(2-fluoropyrimidin-5-yl)-5-(trifluoromethoxy)indol-2-yl]methanol?
The InChIKey is JRYZMJRJHWNYJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClF4N3O2/c22-16-4-2-1-3-12(16)10-29-17-6-5-14(31-21(24,25)26)7-15(17)19(18(29)11-30)13-8-27-20(23)28-9-13/h1-9,30H,10-11H2.
What are the key properties of [1-[(2-chlorophenyl)methyl]-3-(2-fluoropyrimidin-5-yl)-5-(trifluoromethoxy)indol-2-yl]methanol?
[1-[(2-chlorophenyl)methyl]-3-(2-fluoropyrimidin-5-yl)-5-(trifluoromethoxy)indol-2-yl]methanol has a molecular weight of 451.81 g/mol, XLogP of 5.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-chlorophenyl)methyl]-3-(2-fluoropyrimidin-5-yl)-5-(trifluoromethoxy)indol-2-yl]methanol is sourced from PubChem (CID 118971369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).