[6-[4-[4,5-bis[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]-3-methylpiperazin-1-yl]-5-chloro-3-pyridinyl]methanol

C28H24ClF6N5O — CID 72987364

IUPAC[6-[4-[4,5-bis[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]-3-methylpiperazin-1-yl]-5-chloro-3-pyridinyl]methanol
SMILESCC1CN(c2ncc(CO)cc2Cl)CCN1c1nc(-c2ccc(C(F)(F)F)cc2)c(-c2ccc(C(F)(F)F)cc2)[nH]1
InChIInChI=1S/C28H24ClF6N5O/c1-16-14-39(25-22(29)12-17(15-41)13-36-25)10-11-40(16)26-37-23(18-2-6-20(7-3-18)27(30,31)32)24(38-26)19-4-8-21(9-5-19)28(33,34)35/h2-9,12-13,16,41H,10-11,14-15H2,1H3,(H,37,38)
InChIKeyGTTUBUIHSVZOFX-UHFFFAOYSA-N
MW595.98 g/mol
LogP7.04
Rot. Bonds5

About [6-[4-[4,5-bis[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]-3-methylpiperazin-1-yl]-5-chloro-3-pyridinyl]methanol

[6-[4-[4,5-bis[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]-3-methylpiperazin-1-yl]-5-chloro-3-pyridinyl]methanol (PubChem CID 72987364) has the molecular formula C28H24ClF6N5O and a molecular weight of 595.98 g/mol. Its IUPAC name is [6-[4-[4,5-bis[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]-3-methylpiperazin-1-yl]-5-chloro-3-pyridinyl]methanol.

Molecular Properties

Compound Name[6-[4-[4,5-bis[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]-3-methylpiperazin-1-yl]-5-chloro-3-pyridinyl]methanol
PubChem CID72987364
Molecular FormulaC28H24ClF6N5O
Molecular Weight595.98 g/mol
Exact Mass595.16
IUPAC Name[6-[4-[4,5-bis[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]-3-methylpiperazin-1-yl]-5-chloro-3-pyridinyl]methanol
SMILESCC1CN(c2ncc(CO)cc2Cl)CCN1c1nc(-c2ccc(C(F)(F)F)cc2)c(-c2ccc(C(F)(F)F)cc2)[nH]1
InChIInChI=1S/C28H24ClF6N5O/c1-16-14-39(25-22(29)12-17(15-41)13-36-25)10-11-40(16)26-37-23(18-2-6-20(7-3-18)27(30,31)32)24(38-26)19-4-8-21(9-5-19)28(33,34)35/h2-9,12-13,16,41H,10-11,14-15H2,1H3,(H,37,38)
InChIKeyGTTUBUIHSVZOFX-UHFFFAOYSA-N
XLogP7.04
TPSA68.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.98
LogP ≤ 57.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[5-chloro-6-[(3R)-3-methyl-4-[4-phenyl-5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperazin-1-yl]-3-pyridinyl]methanol
CID 11606178
[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
N-[2-[4-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]-2-methylpiperazin-1-yl]-6-(trifluoromethyl)-1H-benzimidazol-4-yl]-3,4,5-trifluorobenzamide
CID 76578992
4-bromo-2-[4-(3,5-dichloro-2-pyridinyl)-2-methylpiperazin-1-yl]-6-(trifluoromethyl)-1H-benzimidazole
CID 76579026
[5-chloro-6-[(3R)-4-[6-(3-chloro-4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]methanol
CID 11599006
[5-chloro-6-[(3R)-3-methyl-4-[2-(2-methylpyrrolidin-1-yl)-6-phenylpyrimidin-4-yl]piperazin-1-yl]-3-pyridinyl]methanol
CID 59168319
[5-chloro-6-(3,4-dimethylpyrrolidin-1-yl)-3-pyridinyl]methanol
CID 79183709
[6-(4-tert-butylpiperidin-1-yl)-5-chloro-3-pyridinyl]methanol
CID 62091450
2-[4-(3-bromo-2-pyridinyl)-2-methylpiperazin-1-yl]-4-chloro-6-(trifluoromethyl)-1H-benzimidazole
CID 67402370
[5-chloro-6-(3-ethyl-4-methylpiperazin-1-yl)-3-pyridinyl]methanol
CID 63633970
2-[5-[(2R)-4-[4,5-dimethyl-6-[4-(trifluoromethyl)phenyl]pyridazin-3-yl]-2-methylpiperazin-1-yl]pyrazin-2-yl]propan-2-ol
CID 59191657
[5-chloro-6-[(3R)-4-[6-(4-chlorophenyl)-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]methoxymethanol
CID 58657801

Frequently Asked Questions

What is the IUPAC name of [6-[4-[4,5-bis[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]-3-methylpiperazin-1-yl]-5-chloro-3-pyridinyl]methanol?
The IUPAC name of [6-[4-[4,5-bis[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]-3-methylpiperazin-1-yl]-5-chloro-3-pyridinyl]methanol (CID 72987364) is [6-[4-[4,5-bis[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]-3-methylpiperazin-1-yl]-5-chloro-3-pyridinyl]methanol.
What is the SMILES notation for [6-[4-[4,5-bis[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]-3-methylpiperazin-1-yl]-5-chloro-3-pyridinyl]methanol?
The canonical SMILES for [6-[4-[4,5-bis[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]-3-methylpiperazin-1-yl]-5-chloro-3-pyridinyl]methanol is CC1CN(c2ncc(CO)cc2Cl)CCN1c1nc(-c2ccc(C(F)(F)F)cc2)c(-c2ccc(C(F)(F)F)cc2)[nH]1.
What is the InChIKey of [6-[4-[4,5-bis[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]-3-methylpiperazin-1-yl]-5-chloro-3-pyridinyl]methanol?
The InChIKey is GTTUBUIHSVZOFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClF6N5O/c1-16-14-39(25-22(29)12-17(15-41)13-36-25)10-11-40(16)26-37-23(18-2-6-20(7-3-18)27(30,31)32)24(38-26)19-4-8-21(9-5-19)28(33,34)35/h2-9,12-13,16,41H,10-11,14-15H2,1H3,(H,37,38).
What are the key properties of [6-[4-[4,5-bis[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]-3-methylpiperazin-1-yl]-5-chloro-3-pyridinyl]methanol?
[6-[4-[4,5-bis[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]-3-methylpiperazin-1-yl]-5-chloro-3-pyridinyl]methanol has a molecular weight of 595.98 g/mol, XLogP of 7.04, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[4-[4,5-bis[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]-3-methylpiperazin-1-yl]-5-chloro-3-pyridinyl]methanol is sourced from PubChem (CID 72987364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).