[4-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-chlorophenyl]methanol

C22H21ClF3NO2S — CID 59296145

IUPAC[4-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-chlorophenyl]methanol
SMILESCCCCc1nc(-c2ccc(C(F)(F)F)cc2)sc1COc1ccc(CO)c(Cl)c1
InChIInChI=1S/C22H21ClF3NO2S/c1-2-3-4-19-20(13-29-17-10-7-15(12-28)18(23)11-17)30-21(27-19)14-5-8-16(9-6-14)22(24,25)26/h5-11,28H,2-4,12-13H2,1H3
InChIKeyLBINMRBKCYBWGX-UHFFFAOYSA-N
MW455.93 g/mol
LogP6.90
Rot. Bonds8

About [4-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-chlorophenyl]methanol

[4-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-chlorophenyl]methanol (PubChem CID 59296145) has the molecular formula C22H21ClF3NO2S and a molecular weight of 455.93 g/mol. Its IUPAC name is [4-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-chlorophenyl]methanol.

Molecular Properties

Compound Name[4-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-chlorophenyl]methanol
PubChem CID59296145
Molecular FormulaC22H21ClF3NO2S
Molecular Weight455.93 g/mol
Exact Mass455.09
IUPAC Name[4-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-chlorophenyl]methanol
SMILESCCCCc1nc(-c2ccc(C(F)(F)F)cc2)sc1COc1ccc(CO)c(Cl)c1
InChIInChI=1S/C22H21ClF3NO2S/c1-2-3-4-19-20(13-29-17-10-7-15(12-28)18(23)11-17)30-21(27-19)14-5-8-16(9-6-14)22(24,25)26/h5-11,28H,2-4,12-13H2,1H3
InChIKeyLBINMRBKCYBWGX-UHFFFAOYSA-N
XLogP6.90
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.93
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-chlorophenyl]methanol?
The IUPAC name of [4-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-chlorophenyl]methanol (CID 59296145) is [4-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-chlorophenyl]methanol.
What is the SMILES notation for [4-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-chlorophenyl]methanol?
The canonical SMILES for [4-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-chlorophenyl]methanol is CCCCc1nc(-c2ccc(C(F)(F)F)cc2)sc1COc1ccc(CO)c(Cl)c1.
What is the InChIKey of [4-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-chlorophenyl]methanol?
The InChIKey is LBINMRBKCYBWGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF3NO2S/c1-2-3-4-19-20(13-29-17-10-7-15(12-28)18(23)11-17)30-21(27-19)14-5-8-16(9-6-14)22(24,25)26/h5-11,28H,2-4,12-13H2,1H3.
What are the key properties of [4-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-chlorophenyl]methanol?
[4-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-chlorophenyl]methanol has a molecular weight of 455.93 g/mol, XLogP of 6.90, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-chlorophenyl]methanol is sourced from PubChem (CID 59296145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).