4-[4-(4-chlorophenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]-2-[4-(1-methylpiperidin-4-yl)butoxy]pyrimidine

C24H27ClF3N5O — CID 11648899

IUPAC4-[4-(4-chlorophenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]-2-[4-(1-methylpiperidin-4-yl)butoxy]pyrimidine
SMILESCN1CCC(CCCCOc2nccc(-c3nc(-c4ccc(Cl)cc4)c(C(F)(F)F)[nH]3)n2)CC1
InChIInChI=1S/C24H27ClF3N5O/c1-33-13-10-16(11-14-33)4-2-3-15-34-23-29-12-9-19(30-23)22-31-20(21(32-22)24(26,27)28)17-5-7-18(25)8-6-17/h5-9,12,16H,2-4,10-11,13-15H2,1H3,(H,31,32)
InChIKeyPXGUBYXRWCDGAL-UHFFFAOYSA-N
MW493.96 g/mol
LogP6.10
Rot. Bonds8

About 4-[4-(4-chlorophenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]-2-[4-(1-methylpiperidin-4-yl)butoxy]pyrimidine

4-[4-(4-chlorophenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]-2-[4-(1-methylpiperidin-4-yl)butoxy]pyrimidine (PubChem CID 11648899) has the molecular formula C24H27ClF3N5O and a molecular weight of 493.96 g/mol. Its IUPAC name is 4-[4-(4-chlorophenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]-2-[4-(1-methylpiperidin-4-yl)butoxy]pyrimidine.

Molecular Properties

Compound Name4-[4-(4-chlorophenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]-2-[4-(1-methylpiperidin-4-yl)butoxy]pyrimidine
PubChem CID11648899
Molecular FormulaC24H27ClF3N5O
Molecular Weight493.96 g/mol
Exact Mass493.19
IUPAC Name4-[4-(4-chlorophenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]-2-[4-(1-methylpiperidin-4-yl)butoxy]pyrimidine
SMILESCN1CCC(CCCCOc2nccc(-c3nc(-c4ccc(Cl)cc4)c(C(F)(F)F)[nH]3)n2)CC1
InChIInChI=1S/C24H27ClF3N5O/c1-33-13-10-16(11-14-33)4-2-3-15-34-23-29-12-9-19(30-23)22-31-20(21(32-22)24(26,27)28)17-5-7-18(25)8-6-17/h5-9,12,16H,2-4,10-11,13-15H2,1H3,(H,31,32)
InChIKeyPXGUBYXRWCDGAL-UHFFFAOYSA-N
XLogP6.10
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.96
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-chlorophenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]-2-[4-(1-methylpiperidin-4-yl)butoxy]pyrimidine?
The IUPAC name of 4-[4-(4-chlorophenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]-2-[4-(1-methylpiperidin-4-yl)butoxy]pyrimidine (CID 11648899) is 4-[4-(4-chlorophenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]-2-[4-(1-methylpiperidin-4-yl)butoxy]pyrimidine.
What is the SMILES notation for 4-[4-(4-chlorophenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]-2-[4-(1-methylpiperidin-4-yl)butoxy]pyrimidine?
The canonical SMILES for 4-[4-(4-chlorophenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]-2-[4-(1-methylpiperidin-4-yl)butoxy]pyrimidine is CN1CCC(CCCCOc2nccc(-c3nc(-c4ccc(Cl)cc4)c(C(F)(F)F)[nH]3)n2)CC1.
What is the InChIKey of 4-[4-(4-chlorophenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]-2-[4-(1-methylpiperidin-4-yl)butoxy]pyrimidine?
The InChIKey is PXGUBYXRWCDGAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClF3N5O/c1-33-13-10-16(11-14-33)4-2-3-15-34-23-29-12-9-19(30-23)22-31-20(21(32-22)24(26,27)28)17-5-7-18(25)8-6-17/h5-9,12,16H,2-4,10-11,13-15H2,1H3,(H,31,32).
What are the key properties of 4-[4-(4-chlorophenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]-2-[4-(1-methylpiperidin-4-yl)butoxy]pyrimidine?
4-[4-(4-chlorophenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]-2-[4-(1-methylpiperidin-4-yl)butoxy]pyrimidine has a molecular weight of 493.96 g/mol, XLogP of 6.10, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-chlorophenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]-2-[4-(1-methylpiperidin-4-yl)butoxy]pyrimidine is sourced from PubChem (CID 11648899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).