N-[5-[[3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-(4-chloro-2-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide

C31H35ClF3N3O4SSi — CID 72554040

IUPACN-[5-[[3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-(4-chloro-2-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
SMILESCC(C)(C)[Si](C)(C)OC1CCN(C(c2cnc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)s2)c2ccc(Cl)cc2F)C1
InChIInChI=1S/C31H35ClF3N3O4SSi/c1-29(2,3)44(4,5)42-20-10-13-38(17-20)26(21-8-7-19(32)15-22(21)33)25-16-36-28(43-25)37-27(39)30(11-12-30)18-6-9-23-24(14-18)41-31(34,35)40-23/h6-9,14-16,20,26H,10-13,17H2,1-5H3,(H,36,37,39)
InChIKeyYFQQGVXWRXSBPJ-UHFFFAOYSA-N
MW666.24 g/mol
LogP8.11
Rot. Bonds8

About N-[5-[[3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-(4-chloro-2-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide

N-[5-[[3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-(4-chloro-2-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide (PubChem CID 72554040) has the molecular formula C31H35ClF3N3O4SSi and a molecular weight of 666.24 g/mol. Its IUPAC name is N-[5-[[3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-(4-chloro-2-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[5-[[3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-(4-chloro-2-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
PubChem CID72554040
Molecular FormulaC31H35ClF3N3O4SSi
Molecular Weight666.24 g/mol
Exact Mass665.18
IUPAC NameN-[5-[[3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-(4-chloro-2-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
SMILESCC(C)(C)[Si](C)(C)OC1CCN(C(c2cnc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)s2)c2ccc(Cl)cc2F)C1
InChIInChI=1S/C31H35ClF3N3O4SSi/c1-29(2,3)44(4,5)42-20-10-13-38(17-20)26(21-8-7-19(32)15-22(21)33)25-16-36-28(43-25)37-27(39)30(11-12-30)18-6-9-23-24(14-18)41-31(34,35)40-23/h6-9,14-16,20,26H,10-13,17H2,1-5H3,(H,36,37,39)
InChIKeyYFQQGVXWRXSBPJ-UHFFFAOYSA-N
XLogP8.11
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.24
LogP ≤ 58.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[5-[[3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-(4-chloro-2-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-(4-chloro-2-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?
The IUPAC name of N-[5-[[3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-(4-chloro-2-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide (CID 72554040) is N-[5-[[3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-(4-chloro-2-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide.
What is the SMILES notation for N-[5-[[3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-(4-chloro-2-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?
The canonical SMILES for N-[5-[[3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-(4-chloro-2-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide is CC(C)(C)[Si](C)(C)OC1CCN(C(c2cnc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)s2)c2ccc(Cl)cc2F)C1.
What is the InChIKey of N-[5-[[3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-(4-chloro-2-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?
The InChIKey is YFQQGVXWRXSBPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35ClF3N3O4SSi/c1-29(2,3)44(4,5)42-20-10-13-38(17-20)26(21-8-7-19(32)15-22(21)33)25-16-36-28(43-25)37-27(39)30(11-12-30)18-6-9-23-24(14-18)41-31(34,35)40-23/h6-9,14-16,20,26H,10-13,17H2,1-5H3,(H,36,37,39).
What are the key properties of N-[5-[[3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-(4-chloro-2-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?
N-[5-[[3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-(4-chloro-2-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide has a molecular weight of 666.24 g/mol, XLogP of 8.11, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-(4-chloro-2-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 72554040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).