3-[4-chloro-5-[1-[3-[2-(difluoromethyl)-5-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]prop-2-ynyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

C38H38ClF5N8O5S — CID 177367627

IUPAC3-[4-chloro-5-[1-[3-[2-(difluoromethyl)-5-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]prop-2-ynyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(C3CCN(CC#Cc4cc(S(=O)(=O)N5CCC(Nc6ncc(C(F)(F)F)cn6)CC5)ccc4C(F)F)CC3)c(Cl)c21
InChIInChI=1S/C38H38ClF5N8O5S/c1-49-33-29(52(37(49)55)30-8-9-31(53)48-35(30)54)7-6-27(32(33)39)22-10-15-50(16-11-22)14-2-3-23-19-26(4-5-28(23)34(40)41)58(56,57)51-17-12-25(13-18-51)47-36-45-20-24(21-46-36)38(42,43)44/h4-7,19-22,25,30,34H,8-18H2,1H3,(H,45,46,47)(H,48,53,54)
InChIKeyARYKXUPQBAOKKK-UHFFFAOYSA-N
MW849.28 g/mol
LogP5.21
Rot. Bonds8

About 3-[4-chloro-5-[1-[3-[2-(difluoromethyl)-5-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]prop-2-ynyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

3-[4-chloro-5-[1-[3-[2-(difluoromethyl)-5-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]prop-2-ynyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 177367627) has the molecular formula C38H38ClF5N8O5S and a molecular weight of 849.28 g/mol. Its IUPAC name is 3-[4-chloro-5-[1-[3-[2-(difluoromethyl)-5-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]prop-2-ynyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[4-chloro-5-[1-[3-[2-(difluoromethyl)-5-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]prop-2-ynyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
PubChem CID177367627
Molecular FormulaC38H38ClF5N8O5S
Molecular Weight849.28 g/mol
Exact Mass848.23
IUPAC Name3-[4-chloro-5-[1-[3-[2-(difluoromethyl)-5-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]prop-2-ynyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(C3CCN(CC#Cc4cc(S(=O)(=O)N5CCC(Nc6ncc(C(F)(F)F)cn6)CC5)ccc4C(F)F)CC3)c(Cl)c21
InChIInChI=1S/C38H38ClF5N8O5S/c1-49-33-29(52(37(49)55)30-8-9-31(53)48-35(30)54)7-6-27(32(33)39)22-10-15-50(16-11-22)14-2-3-23-19-26(4-5-28(23)34(40)41)58(56,57)51-17-12-25(13-18-51)47-36-45-20-24(21-46-36)38(42,43)44/h4-7,19-22,25,30,34H,8-18H2,1H3,(H,45,46,47)(H,48,53,54)
InChIKeyARYKXUPQBAOKKK-UHFFFAOYSA-N
XLogP5.21
TPSA151.53 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500849.28
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3-[4-chloro-5-[1-[3-[2-(difluoromethyl)-5-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]prop-2-ynyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-5-[1-[3-[2-(difluoromethyl)-5-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]prop-2-ynyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
The IUPAC name of 3-[4-chloro-5-[1-[3-[2-(difluoromethyl)-5-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]prop-2-ynyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 177367627) is 3-[4-chloro-5-[1-[3-[2-(difluoromethyl)-5-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]prop-2-ynyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[4-chloro-5-[1-[3-[2-(difluoromethyl)-5-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]prop-2-ynyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[4-chloro-5-[1-[3-[2-(difluoromethyl)-5-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]prop-2-ynyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(C3CCN(CC#Cc4cc(S(=O)(=O)N5CCC(Nc6ncc(C(F)(F)F)cn6)CC5)ccc4C(F)F)CC3)c(Cl)c21.
What is the InChIKey of 3-[4-chloro-5-[1-[3-[2-(difluoromethyl)-5-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]prop-2-ynyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
The InChIKey is ARYKXUPQBAOKKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38ClF5N8O5S/c1-49-33-29(52(37(49)55)30-8-9-31(53)48-35(30)54)7-6-27(32(33)39)22-10-15-50(16-11-22)14-2-3-23-19-26(4-5-28(23)34(40)41)58(56,57)51-17-12-25(13-18-51)47-36-45-20-24(21-46-36)38(42,43)44/h4-7,19-22,25,30,34H,8-18H2,1H3,(H,45,46,47)(H,48,53,54).
What are the key properties of 3-[4-chloro-5-[1-[3-[2-(difluoromethyl)-5-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]prop-2-ynyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
3-[4-chloro-5-[1-[3-[2-(difluoromethyl)-5-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]prop-2-ynyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 849.28 g/mol, XLogP of 5.21, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-5-[1-[3-[2-(difluoromethyl)-5-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]prop-2-ynyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 177367627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).