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

C24H20ClF3N4OS — CID 118128228

IUPAC[5-(2-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S,3S)-3-methyl-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone
SMILESCc1nc(C(=O)N2CC[C@H](C)[C@H]2c2nc3c(C(F)(F)F)cccc3[nH]2)c(-c2ccccc2Cl)s1
InChIInChI=1S/C24H20ClF3N4OS/c1-12-10-11-32(20(12)22-30-17-9-5-7-15(18(17)31-22)24(26,27)28)23(33)19-21(34-13(2)29-19)14-6-3-4-8-16(14)25/h3-9,12,20H,10-11H2,1-2H3,(H,30,31)/t12-,20-/m0/s1
InChIKeySKBMERBPCTXBHC-YUNKPMOVSA-N
MW504.97 g/mol
LogP6.89
Rot. Bonds3

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

[5-(2-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S,3S)-3-methyl-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone (PubChem CID 118128228) has the molecular formula C24H20ClF3N4OS and a molecular weight of 504.97 g/mol. Its IUPAC name is [5-(2-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S,3S)-3-methyl-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[5-(2-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S,3S)-3-methyl-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone
PubChem CID118128228
Molecular FormulaC24H20ClF3N4OS
Molecular Weight504.97 g/mol
Exact Mass504.10
IUPAC Name[5-(2-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S,3S)-3-methyl-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone
SMILESCc1nc(C(=O)N2CC[C@H](C)[C@H]2c2nc3c(C(F)(F)F)cccc3[nH]2)c(-c2ccccc2Cl)s1
InChIInChI=1S/C24H20ClF3N4OS/c1-12-10-11-32(20(12)22-30-17-9-5-7-15(18(17)31-22)24(26,27)28)23(33)19-21(34-13(2)29-19)14-6-3-4-8-16(14)25/h3-9,12,20H,10-11H2,1-2H3,(H,30,31)/t12-,20-/m0/s1
InChIKeySKBMERBPCTXBHC-YUNKPMOVSA-N
XLogP6.89
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.97
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-(2-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S,3S)-3-methyl-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone?
The IUPAC name of [5-(2-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S,3S)-3-methyl-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone (CID 118128228) is [5-(2-chlorophenyl)-2-methyl-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 [5-(2-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S,3S)-3-methyl-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone?
The canonical SMILES for [5-(2-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S,3S)-3-methyl-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone is Cc1nc(C(=O)N2CC[C@H](C)[C@H]2c2nc3c(C(F)(F)F)cccc3[nH]2)c(-c2ccccc2Cl)s1.
What is the InChIKey of [5-(2-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S,3S)-3-methyl-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone?
The InChIKey is SKBMERBPCTXBHC-YUNKPMOVSA-N. The full InChI is InChI=1S/C24H20ClF3N4OS/c1-12-10-11-32(20(12)22-30-17-9-5-7-15(18(17)31-22)24(26,27)28)23(33)19-21(34-13(2)29-19)14-6-3-4-8-16(14)25/h3-9,12,20H,10-11H2,1-2H3,(H,30,31)/t12-,20-/m0/s1.
What are the key properties of [5-(2-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S,3S)-3-methyl-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone?
[5-(2-chlorophenyl)-2-methyl-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 504.97 g/mol, XLogP of 6.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-chlorophenyl)-2-methyl-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 118128228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).