2-(3-chlorophenyl)-4-[[4-[(4-chloropyrazol-1-yl)methyl]phenyl]methyl]-6-(trifluoromethyl)pyrimidine

C22H15Cl2F3N4 — CID 90112115

IUPAC2-(3-chlorophenyl)-4-[[4-[(4-chloropyrazol-1-yl)methyl]phenyl]methyl]-6-(trifluoromethyl)pyrimidine
SMILESFC(F)(F)c1cc(Cc2ccc(Cn3cc(Cl)cn3)cc2)nc(-c2cccc(Cl)c2)n1
InChIInChI=1S/C22H15Cl2F3N4/c23-17-3-1-2-16(9-17)21-29-19(10-20(30-21)22(25,26)27)8-14-4-6-15(7-5-14)12-31-13-18(24)11-28-31/h1-7,9-11,13H,8,12H2
InChIKeyODHGOWGGADZZJL-UHFFFAOYSA-N
MW463.29 g/mol
LogP6.30
Rot. Bonds5

About 2-(3-chlorophenyl)-4-[[4-[(4-chloropyrazol-1-yl)methyl]phenyl]methyl]-6-(trifluoromethyl)pyrimidine

2-(3-chlorophenyl)-4-[[4-[(4-chloropyrazol-1-yl)methyl]phenyl]methyl]-6-(trifluoromethyl)pyrimidine (PubChem CID 90112115) has the molecular formula C22H15Cl2F3N4 and a molecular weight of 463.29 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-4-[[4-[(4-chloropyrazol-1-yl)methyl]phenyl]methyl]-6-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name2-(3-chlorophenyl)-4-[[4-[(4-chloropyrazol-1-yl)methyl]phenyl]methyl]-6-(trifluoromethyl)pyrimidine
PubChem CID90112115
Molecular FormulaC22H15Cl2F3N4
Molecular Weight463.29 g/mol
Exact Mass462.06
IUPAC Name2-(3-chlorophenyl)-4-[[4-[(4-chloropyrazol-1-yl)methyl]phenyl]methyl]-6-(trifluoromethyl)pyrimidine
SMILESFC(F)(F)c1cc(Cc2ccc(Cn3cc(Cl)cn3)cc2)nc(-c2cccc(Cl)c2)n1
InChIInChI=1S/C22H15Cl2F3N4/c23-17-3-1-2-16(9-17)21-29-19(10-20(30-21)22(25,26)27)8-14-4-6-15(7-5-14)12-31-13-18(24)11-28-31/h1-7,9-11,13H,8,12H2
InChIKeyODHGOWGGADZZJL-UHFFFAOYSA-N
XLogP6.30
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.29
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-4-[[4-[(4-chloropyrazol-1-yl)methyl]phenyl]methyl]-6-(trifluoromethyl)pyrimidine?
The IUPAC name of 2-(3-chlorophenyl)-4-[[4-[(4-chloropyrazol-1-yl)methyl]phenyl]methyl]-6-(trifluoromethyl)pyrimidine (CID 90112115) is 2-(3-chlorophenyl)-4-[[4-[(4-chloropyrazol-1-yl)methyl]phenyl]methyl]-6-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 2-(3-chlorophenyl)-4-[[4-[(4-chloropyrazol-1-yl)methyl]phenyl]methyl]-6-(trifluoromethyl)pyrimidine?
The canonical SMILES for 2-(3-chlorophenyl)-4-[[4-[(4-chloropyrazol-1-yl)methyl]phenyl]methyl]-6-(trifluoromethyl)pyrimidine is FC(F)(F)c1cc(Cc2ccc(Cn3cc(Cl)cn3)cc2)nc(-c2cccc(Cl)c2)n1.
What is the InChIKey of 2-(3-chlorophenyl)-4-[[4-[(4-chloropyrazol-1-yl)methyl]phenyl]methyl]-6-(trifluoromethyl)pyrimidine?
The InChIKey is ODHGOWGGADZZJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15Cl2F3N4/c23-17-3-1-2-16(9-17)21-29-19(10-20(30-21)22(25,26)27)8-14-4-6-15(7-5-14)12-31-13-18(24)11-28-31/h1-7,9-11,13H,8,12H2.
What are the key properties of 2-(3-chlorophenyl)-4-[[4-[(4-chloropyrazol-1-yl)methyl]phenyl]methyl]-6-(trifluoromethyl)pyrimidine?
2-(3-chlorophenyl)-4-[[4-[(4-chloropyrazol-1-yl)methyl]phenyl]methyl]-6-(trifluoromethyl)pyrimidine has a molecular weight of 463.29 g/mol, XLogP of 6.30, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-4-[[4-[(4-chloropyrazol-1-yl)methyl]phenyl]methyl]-6-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 90112115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).