[2-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone

C23H18F4N4OS — CID 118127055

IUPAC[2-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone
SMILESCc1nc(C(=O)N2CCCC2c2nc3cc(F)c(C(F)(F)F)cc3[nH]2)c(-c2ccccc2)s1
InChIInChI=1S/C23H18F4N4OS/c1-12-28-19(20(33-12)13-6-3-2-4-7-13)22(32)31-9-5-8-18(31)21-29-16-10-14(23(25,26)27)15(24)11-17(16)30-21/h2-4,6-7,10-11,18H,5,8-9H2,1H3,(H,29,30)
InChIKeyOUHXLRALUJLIIO-UHFFFAOYSA-N
MW474.48 g/mol
LogP6.13
Rot. Bonds3

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

[2-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone (PubChem CID 118127055) has the molecular formula C23H18F4N4OS and a molecular weight of 474.48 g/mol. Its IUPAC name is [2-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone.

Molecular Properties

Compound Name[2-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone
PubChem CID118127055
Molecular FormulaC23H18F4N4OS
Molecular Weight474.48 g/mol
Exact Mass474.11
IUPAC Name[2-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone
SMILESCc1nc(C(=O)N2CCCC2c2nc3cc(F)c(C(F)(F)F)cc3[nH]2)c(-c2ccccc2)s1
InChIInChI=1S/C23H18F4N4OS/c1-12-28-19(20(33-12)13-6-3-2-4-7-13)22(32)31-9-5-8-18(31)21-29-16-10-14(23(25,26)27)15(24)11-17(16)30-21/h2-4,6-7,10-11,18H,5,8-9H2,1H3,(H,29,30)
InChIKeyOUHXLRALUJLIIO-UHFFFAOYSA-N
XLogP6.13
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.48
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[(2R)-2-methyl-4-[4-[6-(1-methylpiperidin-4-yl)-1H-benzimidazol-2-yl]-2-(trifluoromethyl)-1,3-thiazol-5-yl]piperazin-1-yl]ethanone
CID 89725952
2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[(2R)-2-methyl-4-[2-(trifluoromethyl)-4-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,3-thiazol-5-yl]piperazin-1-yl]ethanone
CID 89726090
1-[(2R)-4-[4-[6-(2-aminoethyl)-1H-benzimidazol-2-yl]-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone
CID 71657827
1-[(2R)-4-[4-(6-acetyl-1H-benzimidazol-2-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone
CID 89725963
1-[2-[(2R)-4-[4-(1H-benzimidazol-2-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-oxoethyl]-3H-indol-2-one
CID 89726560
1-[2-[(2R)-4-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-oxoethyl]-3,3-difluoroindol-2-one
CID 89726634
1-[(2R)-4-[4-(1H-benzimidazol-2-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-[2-(4-methylpiperazin-1-yl)phenyl]ethanone
CID 117740351
US9732075, Example 6.120
CID 118126998
US9732075, Example 6.112
CID 118127042
US9732075, Example 4.67
CID 118127378
US9732075, Example 4.70
CID 118127643
US9732075, Example 6.125
CID 118127660

Frequently Asked Questions

What is the IUPAC name of [2-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone?
The IUPAC name of [2-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone (CID 118127055) is [2-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone.
What is the SMILES notation for [2-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone?
The canonical SMILES for [2-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone is Cc1nc(C(=O)N2CCCC2c2nc3cc(F)c(C(F)(F)F)cc3[nH]2)c(-c2ccccc2)s1.
What is the InChIKey of [2-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone?
The InChIKey is OUHXLRALUJLIIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F4N4OS/c1-12-28-19(20(33-12)13-6-3-2-4-7-13)22(32)31-9-5-8-18(31)21-29-16-10-14(23(25,26)27)15(24)11-17(16)30-21/h2-4,6-7,10-11,18H,5,8-9H2,1H3,(H,29,30).
What are the key properties of [2-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone?
[2-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone has a molecular weight of 474.48 g/mol, XLogP of 6.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 118127055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).