5-(2-chloropyrimidin-4-yl)-1-[4-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophen-2-yl]benzimidazole

C24H16ClF3N4OS — CID 89233165

IUPAC5-(2-chloropyrimidin-4-yl)-1-[4-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophen-2-yl]benzimidazole
SMILESC[C@@H](Oc1csc(-n2cnc3cc(-c4ccnc(Cl)n4)ccc32)c1)c1ccccc1C(F)(F)F
InChIInChI=1S/C24H16ClF3N4OS/c1-14(17-4-2-3-5-18(17)24(26,27)28)33-16-11-22(34-12-16)32-13-30-20-10-15(6-7-21(20)32)19-8-9-29-23(25)31-19/h2-14H,1H3/t14-/m1/s1
InChIKeyWNUKSJALANQPEU-CQSZACIVSA-N
MW500.93 g/mol
LogP7.36
Rot. Bonds5

About 5-(2-chloropyrimidin-4-yl)-1-[4-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophen-2-yl]benzimidazole

5-(2-chloropyrimidin-4-yl)-1-[4-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophen-2-yl]benzimidazole (PubChem CID 89233165) has the molecular formula C24H16ClF3N4OS and a molecular weight of 500.93 g/mol. Its IUPAC name is 5-(2-chloropyrimidin-4-yl)-1-[4-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophen-2-yl]benzimidazole.

Molecular Properties

Compound Name5-(2-chloropyrimidin-4-yl)-1-[4-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophen-2-yl]benzimidazole
PubChem CID89233165
Molecular FormulaC24H16ClF3N4OS
Molecular Weight500.93 g/mol
Exact Mass500.07
IUPAC Name5-(2-chloropyrimidin-4-yl)-1-[4-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophen-2-yl]benzimidazole
SMILESC[C@@H](Oc1csc(-n2cnc3cc(-c4ccnc(Cl)n4)ccc32)c1)c1ccccc1C(F)(F)F
InChIInChI=1S/C24H16ClF3N4OS/c1-14(17-4-2-3-5-18(17)24(26,27)28)33-16-11-22(34-12-16)32-13-30-20-10-15(6-7-21(20)32)19-8-9-29-23(25)31-19/h2-14H,1H3/t14-/m1/s1
InChIKeyWNUKSJALANQPEU-CQSZACIVSA-N
XLogP7.36
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.93
LogP ≤ 57.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(2-chloropyrimidin-4-yl)-1-[4-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophen-2-yl]benzimidazole?
The IUPAC name of 5-(2-chloropyrimidin-4-yl)-1-[4-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophen-2-yl]benzimidazole (CID 89233165) is 5-(2-chloropyrimidin-4-yl)-1-[4-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophen-2-yl]benzimidazole.
What is the SMILES notation for 5-(2-chloropyrimidin-4-yl)-1-[4-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophen-2-yl]benzimidazole?
The canonical SMILES for 5-(2-chloropyrimidin-4-yl)-1-[4-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophen-2-yl]benzimidazole is C[C@@H](Oc1csc(-n2cnc3cc(-c4ccnc(Cl)n4)ccc32)c1)c1ccccc1C(F)(F)F.
What is the InChIKey of 5-(2-chloropyrimidin-4-yl)-1-[4-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophen-2-yl]benzimidazole?
The InChIKey is WNUKSJALANQPEU-CQSZACIVSA-N. The full InChI is InChI=1S/C24H16ClF3N4OS/c1-14(17-4-2-3-5-18(17)24(26,27)28)33-16-11-22(34-12-16)32-13-30-20-10-15(6-7-21(20)32)19-8-9-29-23(25)31-19/h2-14H,1H3/t14-/m1/s1.
What are the key properties of 5-(2-chloropyrimidin-4-yl)-1-[4-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophen-2-yl]benzimidazole?
5-(2-chloropyrimidin-4-yl)-1-[4-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophen-2-yl]benzimidazole has a molecular weight of 500.93 g/mol, XLogP of 7.36, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloropyrimidin-4-yl)-1-[4-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophen-2-yl]benzimidazole is sourced from PubChem (CID 89233165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).