1-[2-[3-chloro-4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-1-pyridin-4-ylethanol

C17H12ClF3N2OS — CID 71544576

IUPAC1-[2-[3-chloro-4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-1-pyridin-4-ylethanol
SMILESCC(O)(c1ccncc1)c1cnc(-c2ccc(C(F)(F)F)c(Cl)c2)s1
InChIInChI=1S/C17H12ClF3N2OS/c1-16(24,11-4-6-22-7-5-11)14-9-23-15(25-14)10-2-3-12(13(18)8-10)17(19,20)21/h2-9,24H,1H3
InChIKeyMRBNMBLLHMSEOZ-UHFFFAOYSA-N
MW384.81 g/mol
LogP5.13
Rot. Bonds3

About 1-[2-[3-chloro-4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-1-pyridin-4-ylethanol

1-[2-[3-chloro-4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-1-pyridin-4-ylethanol (PubChem CID 71544576) has the molecular formula C17H12ClF3N2OS and a molecular weight of 384.81 g/mol. Its IUPAC name is 1-[2-[3-chloro-4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-1-pyridin-4-ylethanol.

Molecular Properties

Compound Name1-[2-[3-chloro-4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-1-pyridin-4-ylethanol
PubChem CID71544576
Molecular FormulaC17H12ClF3N2OS
Molecular Weight384.81 g/mol
Exact Mass384.03
IUPAC Name1-[2-[3-chloro-4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-1-pyridin-4-ylethanol
SMILESCC(O)(c1ccncc1)c1cnc(-c2ccc(C(F)(F)F)c(Cl)c2)s1
InChIInChI=1S/C17H12ClF3N2OS/c1-16(24,11-4-6-22-7-5-11)14-9-23-15(25-14)10-2-3-12(13(18)8-10)17(19,20)21/h2-9,24H,1H3
InChIKeyMRBNMBLLHMSEOZ-UHFFFAOYSA-N
XLogP5.13
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.81
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-chloro-4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-1-pyridin-4-ylethanol?
The IUPAC name of 1-[2-[3-chloro-4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-1-pyridin-4-ylethanol (CID 71544576) is 1-[2-[3-chloro-4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-1-pyridin-4-ylethanol.
What is the SMILES notation for 1-[2-[3-chloro-4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-1-pyridin-4-ylethanol?
The canonical SMILES for 1-[2-[3-chloro-4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-1-pyridin-4-ylethanol is CC(O)(c1ccncc1)c1cnc(-c2ccc(C(F)(F)F)c(Cl)c2)s1.
What is the InChIKey of 1-[2-[3-chloro-4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-1-pyridin-4-ylethanol?
The InChIKey is MRBNMBLLHMSEOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClF3N2OS/c1-16(24,11-4-6-22-7-5-11)14-9-23-15(25-14)10-2-3-12(13(18)8-10)17(19,20)21/h2-9,24H,1H3.
What are the key properties of 1-[2-[3-chloro-4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-1-pyridin-4-ylethanol?
1-[2-[3-chloro-4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-1-pyridin-4-ylethanol has a molecular weight of 384.81 g/mol, XLogP of 5.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-chloro-4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-1-pyridin-4-ylethanol is sourced from PubChem (CID 71544576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).