[5-(3,5-difluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-methyl-2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone

C24H19F5N4O2S — CID 118127140

IUPAC[5-(3,5-difluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-methyl-2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone
SMILESCc1nc(C(=O)N2CCC[C@@]2(C)c2nc3ccc(OC(F)(F)F)cc3[nH]2)c(-c2cc(F)cc(F)c2)s1
InChIInChI=1S/C24H19F5N4O2S/c1-12-30-19(20(36-12)13-8-14(25)10-15(26)9-13)21(34)33-7-3-6-23(33,2)22-31-17-5-4-16(11-18(17)32-22)35-24(27,28)29/h4-5,8-11H,3,6-7H2,1-2H3,(H,31,32)/t23-/m0/s1
InChIKeyMTLKVJGRTAQPSQ-QHCPKHFHSA-N
MW522.50 g/mol
LogP6.32
Rot. Bonds4

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

[5-(3,5-difluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-methyl-2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone (PubChem CID 118127140) has the molecular formula C24H19F5N4O2S and a molecular weight of 522.50 g/mol. Its IUPAC name is [5-(3,5-difluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-methyl-2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[5-(3,5-difluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-methyl-2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone
PubChem CID118127140
Molecular FormulaC24H19F5N4O2S
Molecular Weight522.50 g/mol
Exact Mass522.11
IUPAC Name[5-(3,5-difluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-methyl-2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone
SMILESCc1nc(C(=O)N2CCC[C@@]2(C)c2nc3ccc(OC(F)(F)F)cc3[nH]2)c(-c2cc(F)cc(F)c2)s1
InChIInChI=1S/C24H19F5N4O2S/c1-12-30-19(20(36-12)13-8-14(25)10-15(26)9-13)21(34)33-7-3-6-23(33,2)22-31-17-5-4-16(11-18(17)32-22)35-24(27,28)29/h4-5,8-11H,3,6-7H2,1-2H3,(H,31,32)/t23-/m0/s1
InChIKeyMTLKVJGRTAQPSQ-QHCPKHFHSA-N
XLogP6.32
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.50
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-(3,5-difluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-methyl-2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone?
The IUPAC name of [5-(3,5-difluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-methyl-2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone (CID 118127140) is [5-(3,5-difluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-methyl-2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for [5-(3,5-difluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-methyl-2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone?
The canonical SMILES for [5-(3,5-difluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-methyl-2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone is Cc1nc(C(=O)N2CCC[C@@]2(C)c2nc3ccc(OC(F)(F)F)cc3[nH]2)c(-c2cc(F)cc(F)c2)s1.
What is the InChIKey of [5-(3,5-difluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-methyl-2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone?
The InChIKey is MTLKVJGRTAQPSQ-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H19F5N4O2S/c1-12-30-19(20(36-12)13-8-14(25)10-15(26)9-13)21(34)33-7-3-6-23(33,2)22-31-17-5-4-16(11-18(17)32-22)35-24(27,28)29/h4-5,8-11H,3,6-7H2,1-2H3,(H,31,32)/t23-/m0/s1.
What are the key properties of [5-(3,5-difluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-methyl-2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone?
[5-(3,5-difluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-methyl-2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone has a molecular weight of 522.50 g/mol, XLogP of 6.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3,5-difluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-methyl-2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 118127140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).