[5-chloro-6-[3-methyl-4-[5-phenyl-4-(3,4,5-trifluorophenyl)-1H-imidazol-2-yl]piperazin-1-yl]-3-pyridinyl]methanol

C26H23ClF3N5O — CID 69216278

IUPAC[5-chloro-6-[3-methyl-4-[5-phenyl-4-(3,4,5-trifluorophenyl)-1H-imidazol-2-yl]piperazin-1-yl]-3-pyridinyl]methanol
SMILESCC1CN(c2ncc(CO)cc2Cl)CCN1c1nc(-c2cc(F)c(F)c(F)c2)c(-c2ccccc2)[nH]1
InChIInChI=1S/C26H23ClF3N5O/c1-15-13-34(25-19(27)9-16(14-36)12-31-25)7-8-35(15)26-32-23(17-5-3-2-4-6-17)24(33-26)18-10-20(28)22(30)21(29)11-18/h2-6,9-12,15,36H,7-8,13-14H2,1H3,(H,32,33)
InChIKeyVBHHXWHEMBTITM-UHFFFAOYSA-N
MW513.95 g/mol
LogP5.42
Rot. Bonds5

About [5-chloro-6-[3-methyl-4-[5-phenyl-4-(3,4,5-trifluorophenyl)-1H-imidazol-2-yl]piperazin-1-yl]-3-pyridinyl]methanol

[5-chloro-6-[3-methyl-4-[5-phenyl-4-(3,4,5-trifluorophenyl)-1H-imidazol-2-yl]piperazin-1-yl]-3-pyridinyl]methanol (PubChem CID 69216278) has the molecular formula C26H23ClF3N5O and a molecular weight of 513.95 g/mol. Its IUPAC name is [5-chloro-6-[3-methyl-4-[5-phenyl-4-(3,4,5-trifluorophenyl)-1H-imidazol-2-yl]piperazin-1-yl]-3-pyridinyl]methanol.

Molecular Properties

Compound Name[5-chloro-6-[3-methyl-4-[5-phenyl-4-(3,4,5-trifluorophenyl)-1H-imidazol-2-yl]piperazin-1-yl]-3-pyridinyl]methanol
PubChem CID69216278
Molecular FormulaC26H23ClF3N5O
Molecular Weight513.95 g/mol
Exact Mass513.15
IUPAC Name[5-chloro-6-[3-methyl-4-[5-phenyl-4-(3,4,5-trifluorophenyl)-1H-imidazol-2-yl]piperazin-1-yl]-3-pyridinyl]methanol
SMILESCC1CN(c2ncc(CO)cc2Cl)CCN1c1nc(-c2cc(F)c(F)c(F)c2)c(-c2ccccc2)[nH]1
InChIInChI=1S/C26H23ClF3N5O/c1-15-13-34(25-19(27)9-16(14-36)12-31-25)7-8-35(15)26-32-23(17-5-3-2-4-6-17)24(33-26)18-10-20(28)22(30)21(29)11-18/h2-6,9-12,15,36H,7-8,13-14H2,1H3,(H,32,33)
InChIKeyVBHHXWHEMBTITM-UHFFFAOYSA-N
XLogP5.42
TPSA68.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.95
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-chloro-6-[3-methyl-4-[5-phenyl-4-(3,4,5-trifluorophenyl)-1H-imidazol-2-yl]piperazin-1-yl]-3-pyridinyl]methanol?
The IUPAC name of [5-chloro-6-[3-methyl-4-[5-phenyl-4-(3,4,5-trifluorophenyl)-1H-imidazol-2-yl]piperazin-1-yl]-3-pyridinyl]methanol (CID 69216278) is [5-chloro-6-[3-methyl-4-[5-phenyl-4-(3,4,5-trifluorophenyl)-1H-imidazol-2-yl]piperazin-1-yl]-3-pyridinyl]methanol.
What is the SMILES notation for [5-chloro-6-[3-methyl-4-[5-phenyl-4-(3,4,5-trifluorophenyl)-1H-imidazol-2-yl]piperazin-1-yl]-3-pyridinyl]methanol?
The canonical SMILES for [5-chloro-6-[3-methyl-4-[5-phenyl-4-(3,4,5-trifluorophenyl)-1H-imidazol-2-yl]piperazin-1-yl]-3-pyridinyl]methanol is CC1CN(c2ncc(CO)cc2Cl)CCN1c1nc(-c2cc(F)c(F)c(F)c2)c(-c2ccccc2)[nH]1.
What is the InChIKey of [5-chloro-6-[3-methyl-4-[5-phenyl-4-(3,4,5-trifluorophenyl)-1H-imidazol-2-yl]piperazin-1-yl]-3-pyridinyl]methanol?
The InChIKey is VBHHXWHEMBTITM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClF3N5O/c1-15-13-34(25-19(27)9-16(14-36)12-31-25)7-8-35(15)26-32-23(17-5-3-2-4-6-17)24(33-26)18-10-20(28)22(30)21(29)11-18/h2-6,9-12,15,36H,7-8,13-14H2,1H3,(H,32,33).
What are the key properties of [5-chloro-6-[3-methyl-4-[5-phenyl-4-(3,4,5-trifluorophenyl)-1H-imidazol-2-yl]piperazin-1-yl]-3-pyridinyl]methanol?
[5-chloro-6-[3-methyl-4-[5-phenyl-4-(3,4,5-trifluorophenyl)-1H-imidazol-2-yl]piperazin-1-yl]-3-pyridinyl]methanol has a molecular weight of 513.95 g/mol, XLogP of 5.42, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-6-[3-methyl-4-[5-phenyl-4-(3,4,5-trifluorophenyl)-1H-imidazol-2-yl]piperazin-1-yl]-3-pyridinyl]methanol is sourced from PubChem (CID 69216278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).