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

C21H15ClF3N3O2 — CID 118971162

IUPAC[1-[(2-chlorophenyl)methyl]-3-pyrimidin-5-yl-5-(trifluoromethoxy)indol-2-yl]methanol
SMILESOCc1c(-c2cncnc2)c2cc(OC(F)(F)F)ccc2n1Cc1ccccc1Cl
InChIInChI=1S/C21H15ClF3N3O2/c22-17-4-2-1-3-13(17)10-28-18-6-5-15(30-21(23,24)25)7-16(18)20(19(28)11-29)14-8-26-12-27-9-14/h1-9,12,29H,10-11H2
InChIKeyLLQJNGWBWZQIGV-UHFFFAOYSA-N
MW433.82 g/mol
LogP5.19
Rot. Bonds5

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

[1-[(2-chlorophenyl)methyl]-3-pyrimidin-5-yl-5-(trifluoromethoxy)indol-2-yl]methanol (PubChem CID 118971162) has the molecular formula C21H15ClF3N3O2 and a molecular weight of 433.82 g/mol. Its IUPAC name is [1-[(2-chlorophenyl)methyl]-3-pyrimidin-5-yl-5-(trifluoromethoxy)indol-2-yl]methanol.

Molecular Properties

Compound Name[1-[(2-chlorophenyl)methyl]-3-pyrimidin-5-yl-5-(trifluoromethoxy)indol-2-yl]methanol
PubChem CID118971162
Molecular FormulaC21H15ClF3N3O2
Molecular Weight433.82 g/mol
Exact Mass433.08
IUPAC Name[1-[(2-chlorophenyl)methyl]-3-pyrimidin-5-yl-5-(trifluoromethoxy)indol-2-yl]methanol
SMILESOCc1c(-c2cncnc2)c2cc(OC(F)(F)F)ccc2n1Cc1ccccc1Cl
InChIInChI=1S/C21H15ClF3N3O2/c22-17-4-2-1-3-13(17)10-28-18-6-5-15(30-21(23,24)25)7-16(18)20(19(28)11-29)14-8-26-12-27-9-14/h1-9,12,29H,10-11H2
InChIKeyLLQJNGWBWZQIGV-UHFFFAOYSA-N
XLogP5.19
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.82
LogP ≤ 55.19
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-pyrimidin-5-yl-5-(trifluoromethoxy)indol-2-yl]methanol?
The IUPAC name of [1-[(2-chlorophenyl)methyl]-3-pyrimidin-5-yl-5-(trifluoromethoxy)indol-2-yl]methanol (CID 118971162) is [1-[(2-chlorophenyl)methyl]-3-pyrimidin-5-yl-5-(trifluoromethoxy)indol-2-yl]methanol.
What is the SMILES notation for [1-[(2-chlorophenyl)methyl]-3-pyrimidin-5-yl-5-(trifluoromethoxy)indol-2-yl]methanol?
The canonical SMILES for [1-[(2-chlorophenyl)methyl]-3-pyrimidin-5-yl-5-(trifluoromethoxy)indol-2-yl]methanol is OCc1c(-c2cncnc2)c2cc(OC(F)(F)F)ccc2n1Cc1ccccc1Cl.
What is the InChIKey of [1-[(2-chlorophenyl)methyl]-3-pyrimidin-5-yl-5-(trifluoromethoxy)indol-2-yl]methanol?
The InChIKey is LLQJNGWBWZQIGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClF3N3O2/c22-17-4-2-1-3-13(17)10-28-18-6-5-15(30-21(23,24)25)7-16(18)20(19(28)11-29)14-8-26-12-27-9-14/h1-9,12,29H,10-11H2.
What are the key properties of [1-[(2-chlorophenyl)methyl]-3-pyrimidin-5-yl-5-(trifluoromethoxy)indol-2-yl]methanol?
[1-[(2-chlorophenyl)methyl]-3-pyrimidin-5-yl-5-(trifluoromethoxy)indol-2-yl]methanol has a molecular weight of 433.82 g/mol, XLogP of 5.19, 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-pyrimidin-5-yl-5-(trifluoromethoxy)indol-2-yl]methanol is sourced from PubChem (CID 118971162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).