4-[2-[[6-methyl-2-[3-(trifluoromethyl)phenyl]-1H-benzimidazol-5-yl]amino]-1,3-thiazol-4-yl]benzonitrile

C25H16F3N5S — CID 90467410

IUPAC4-[2-[[6-methyl-2-[3-(trifluoromethyl)phenyl]-1H-benzimidazol-5-yl]amino]-1,3-thiazol-4-yl]benzonitrile
SMILESCc1cc2[nH]c(-c3cccc(C(F)(F)F)c3)nc2cc1Nc1nc(-c2ccc(C#N)cc2)cs1
InChIInChI=1S/C25H16F3N5S/c1-14-9-20-21(31-23(30-20)17-3-2-4-18(10-17)25(26,27)28)11-19(14)32-24-33-22(13-34-24)16-7-5-15(12-29)6-8-16/h2-11,13H,1H3,(H,30,31)(H,32,33)
InChIKeyRZFDVSBFCBTCLZ-UHFFFAOYSA-N
MW475.50 g/mol
LogP7.30
Rot. Bonds4

About 4-[2-[[6-methyl-2-[3-(trifluoromethyl)phenyl]-1H-benzimidazol-5-yl]amino]-1,3-thiazol-4-yl]benzonitrile

4-[2-[[6-methyl-2-[3-(trifluoromethyl)phenyl]-1H-benzimidazol-5-yl]amino]-1,3-thiazol-4-yl]benzonitrile (PubChem CID 90467410) has the molecular formula C25H16F3N5S and a molecular weight of 475.50 g/mol. Its IUPAC name is 4-[2-[[6-methyl-2-[3-(trifluoromethyl)phenyl]-1H-benzimidazol-5-yl]amino]-1,3-thiazol-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-[[6-methyl-2-[3-(trifluoromethyl)phenyl]-1H-benzimidazol-5-yl]amino]-1,3-thiazol-4-yl]benzonitrile
PubChem CID90467410
Molecular FormulaC25H16F3N5S
Molecular Weight475.50 g/mol
Exact Mass475.11
IUPAC Name4-[2-[[6-methyl-2-[3-(trifluoromethyl)phenyl]-1H-benzimidazol-5-yl]amino]-1,3-thiazol-4-yl]benzonitrile
SMILESCc1cc2[nH]c(-c3cccc(C(F)(F)F)c3)nc2cc1Nc1nc(-c2ccc(C#N)cc2)cs1
InChIInChI=1S/C25H16F3N5S/c1-14-9-20-21(31-23(30-20)17-3-2-4-18(10-17)25(26,27)28)11-19(14)32-24-33-22(13-34-24)16-7-5-15(12-29)6-8-16/h2-11,13H,1H3,(H,30,31)(H,32,33)
InChIKeyRZFDVSBFCBTCLZ-UHFFFAOYSA-N
XLogP7.30
TPSA77.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.50
LogP ≤ 57.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[6-methyl-2-[3-(trifluoromethyl)phenyl]-1H-benzimidazol-5-yl]amino]-1,3-thiazol-4-yl]benzonitrile?
The IUPAC name of 4-[2-[[6-methyl-2-[3-(trifluoromethyl)phenyl]-1H-benzimidazol-5-yl]amino]-1,3-thiazol-4-yl]benzonitrile (CID 90467410) is 4-[2-[[6-methyl-2-[3-(trifluoromethyl)phenyl]-1H-benzimidazol-5-yl]amino]-1,3-thiazol-4-yl]benzonitrile.
What is the SMILES notation for 4-[2-[[6-methyl-2-[3-(trifluoromethyl)phenyl]-1H-benzimidazol-5-yl]amino]-1,3-thiazol-4-yl]benzonitrile?
The canonical SMILES for 4-[2-[[6-methyl-2-[3-(trifluoromethyl)phenyl]-1H-benzimidazol-5-yl]amino]-1,3-thiazol-4-yl]benzonitrile is Cc1cc2[nH]c(-c3cccc(C(F)(F)F)c3)nc2cc1Nc1nc(-c2ccc(C#N)cc2)cs1.
What is the InChIKey of 4-[2-[[6-methyl-2-[3-(trifluoromethyl)phenyl]-1H-benzimidazol-5-yl]amino]-1,3-thiazol-4-yl]benzonitrile?
The InChIKey is RZFDVSBFCBTCLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16F3N5S/c1-14-9-20-21(31-23(30-20)17-3-2-4-18(10-17)25(26,27)28)11-19(14)32-24-33-22(13-34-24)16-7-5-15(12-29)6-8-16/h2-11,13H,1H3,(H,30,31)(H,32,33).
What are the key properties of 4-[2-[[6-methyl-2-[3-(trifluoromethyl)phenyl]-1H-benzimidazol-5-yl]amino]-1,3-thiazol-4-yl]benzonitrile?
4-[2-[[6-methyl-2-[3-(trifluoromethyl)phenyl]-1H-benzimidazol-5-yl]amino]-1,3-thiazol-4-yl]benzonitrile has a molecular weight of 475.50 g/mol, XLogP of 7.30, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[6-methyl-2-[3-(trifluoromethyl)phenyl]-1H-benzimidazol-5-yl]amino]-1,3-thiazol-4-yl]benzonitrile is sourced from PubChem (CID 90467410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).