[2-methyl-5-(4-methylphenyl)-1,3-thiazol-4-yl]-[(2S,3S)-3-methyl-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone

C25H23F3N4OS — CID 118127006

IUPAC[2-methyl-5-(4-methylphenyl)-1,3-thiazol-4-yl]-[(2S,3S)-3-methyl-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone
SMILESCc1ccc(-c2sc(C)nc2C(=O)N2CC[C@H](C)[C@H]2c2nc3c(C(F)(F)F)cccc3[nH]2)cc1
InChIInChI=1S/C25H23F3N4OS/c1-13-7-9-16(10-8-13)22-20(29-15(3)34-22)24(33)32-12-11-14(2)21(32)23-30-18-6-4-5-17(19(18)31-23)25(26,27)28/h4-10,14,21H,11-12H2,1-3H3,(H,30,31)/t14-,21-/m0/s1
InChIKeyDEVWYCIKDYFHKV-QKKBWIMNSA-N
MW484.55 g/mol
LogP6.55
Rot. Bonds3

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

[2-methyl-5-(4-methylphenyl)-1,3-thiazol-4-yl]-[(2S,3S)-3-methyl-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone (PubChem CID 118127006) has the molecular formula C25H23F3N4OS and a molecular weight of 484.55 g/mol. Its IUPAC name is [2-methyl-5-(4-methylphenyl)-1,3-thiazol-4-yl]-[(2S,3S)-3-methyl-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[2-methyl-5-(4-methylphenyl)-1,3-thiazol-4-yl]-[(2S,3S)-3-methyl-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone
PubChem CID118127006
Molecular FormulaC25H23F3N4OS
Molecular Weight484.55 g/mol
Exact Mass484.15
IUPAC Name[2-methyl-5-(4-methylphenyl)-1,3-thiazol-4-yl]-[(2S,3S)-3-methyl-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone
SMILESCc1ccc(-c2sc(C)nc2C(=O)N2CC[C@H](C)[C@H]2c2nc3c(C(F)(F)F)cccc3[nH]2)cc1
InChIInChI=1S/C25H23F3N4OS/c1-13-7-9-16(10-8-13)22-20(29-15(3)34-22)24(33)32-12-11-14(2)21(32)23-30-18-6-4-5-17(19(18)31-23)25(26,27)28/h4-10,14,21H,11-12H2,1-3H3,(H,30,31)/t14-,21-/m0/s1
InChIKeyDEVWYCIKDYFHKV-QKKBWIMNSA-N
XLogP6.55
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.55
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-methyl-5-(4-methylphenyl)-1,3-thiazol-4-yl]-[(2S,3S)-3-methyl-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone with MolForge

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Related Compounds

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-[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
US9732075, Example 6.110
CID 118127846
US9732075, Example 5.255
CID 118127856

Frequently Asked Questions

What is the IUPAC name of [2-methyl-5-(4-methylphenyl)-1,3-thiazol-4-yl]-[(2S,3S)-3-methyl-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone?
The IUPAC name of [2-methyl-5-(4-methylphenyl)-1,3-thiazol-4-yl]-[(2S,3S)-3-methyl-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone (CID 118127006) is [2-methyl-5-(4-methylphenyl)-1,3-thiazol-4-yl]-[(2S,3S)-3-methyl-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for [2-methyl-5-(4-methylphenyl)-1,3-thiazol-4-yl]-[(2S,3S)-3-methyl-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone?
The canonical SMILES for [2-methyl-5-(4-methylphenyl)-1,3-thiazol-4-yl]-[(2S,3S)-3-methyl-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone is Cc1ccc(-c2sc(C)nc2C(=O)N2CC[C@H](C)[C@H]2c2nc3c(C(F)(F)F)cccc3[nH]2)cc1.
What is the InChIKey of [2-methyl-5-(4-methylphenyl)-1,3-thiazol-4-yl]-[(2S,3S)-3-methyl-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone?
The InChIKey is DEVWYCIKDYFHKV-QKKBWIMNSA-N. The full InChI is InChI=1S/C25H23F3N4OS/c1-13-7-9-16(10-8-13)22-20(29-15(3)34-22)24(33)32-12-11-14(2)21(32)23-30-18-6-4-5-17(19(18)31-23)25(26,27)28/h4-10,14,21H,11-12H2,1-3H3,(H,30,31)/t14-,21-/m0/s1.
What are the key properties of [2-methyl-5-(4-methylphenyl)-1,3-thiazol-4-yl]-[(2S,3S)-3-methyl-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone?
[2-methyl-5-(4-methylphenyl)-1,3-thiazol-4-yl]-[(2S,3S)-3-methyl-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone has a molecular weight of 484.55 g/mol, XLogP of 6.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-5-(4-methylphenyl)-1,3-thiazol-4-yl]-[(2S,3S)-3-methyl-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 118127006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).