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

C23H18ClF3N4OS — CID 118127127

IUPAC[5-(3-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]-[2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone
SMILESCc1nc(C(=O)N2CCCC2c2nc3ccc(C(F)(F)F)cc3[nH]2)c(-c2cccc(Cl)c2)s1
InChIInChI=1S/C23H18ClF3N4OS/c1-12-28-19(20(33-12)13-4-2-5-15(24)10-13)22(32)31-9-3-6-18(31)21-29-16-8-7-14(23(25,26)27)11-17(16)30-21/h2,4-5,7-8,10-11,18H,3,6,9H2,1H3,(H,29,30)
InChIKeyMRESXIGCKAWNSY-UHFFFAOYSA-N
MW490.94 g/mol
LogP6.64
Rot. Bonds3

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

[5-(3-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]-[2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone (PubChem CID 118127127) has the molecular formula C23H18ClF3N4OS and a molecular weight of 490.94 g/mol. Its IUPAC name is [5-(3-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]-[2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[5-(3-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]-[2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone
PubChem CID118127127
Molecular FormulaC23H18ClF3N4OS
Molecular Weight490.94 g/mol
Exact Mass490.08
IUPAC Name[5-(3-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]-[2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone
SMILESCc1nc(C(=O)N2CCCC2c2nc3ccc(C(F)(F)F)cc3[nH]2)c(-c2cccc(Cl)c2)s1
InChIInChI=1S/C23H18ClF3N4OS/c1-12-28-19(20(33-12)13-4-2-5-15(24)10-13)22(32)31-9-3-6-18(31)21-29-16-8-7-14(23(25,26)27)11-17(16)30-21/h2,4-5,7-8,10-11,18H,3,6,9H2,1H3,(H,29,30)
InChIKeyMRESXIGCKAWNSY-UHFFFAOYSA-N
XLogP6.64
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.94
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-(3-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]-[2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone?
The IUPAC name of [5-(3-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]-[2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone (CID 118127127) is [5-(3-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]-[2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for [5-(3-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]-[2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone?
The canonical SMILES for [5-(3-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]-[2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone is Cc1nc(C(=O)N2CCCC2c2nc3ccc(C(F)(F)F)cc3[nH]2)c(-c2cccc(Cl)c2)s1.
What is the InChIKey of [5-(3-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]-[2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone?
The InChIKey is MRESXIGCKAWNSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClF3N4OS/c1-12-28-19(20(33-12)13-4-2-5-15(24)10-13)22(32)31-9-3-6-18(31)21-29-16-8-7-14(23(25,26)27)11-17(16)30-21/h2,4-5,7-8,10-11,18H,3,6,9H2,1H3,(H,29,30).
What are the key properties of [5-(3-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]-[2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone?
[5-(3-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]-[2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone has a molecular weight of 490.94 g/mol, XLogP of 6.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]-[2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 118127127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).