[2-[2-amino-5-oxo-4-[4-(1,2-thiazol-3-yl)phenyl]-4H-imidazol-1-yl]-2-[3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate;2,2-dimethylpropane

C33H35F5N8O3S — CID 142559403

IUPAC[2-[2-amino-5-oxo-4-[4-(1,2-thiazol-3-yl)phenyl]-4H-imidazol-1-yl]-2-[3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate;2,2-dimethylpropane
SMILESCC(C)(C)C.NC1=NC(c2ccc(-c3ccsn3)cc2)C(=O)N1C(COC(=O)NC1(C(F)(F)F)CC1)c1cccc(-n2ncnc2C(F)F)c1
InChIInChI=1S/C28H23F5N8O3S.C5H12/c29-22(30)23-35-14-36-41(23)18-3-1-2-17(12-18)20(13-44-26(43)38-27(9-10-27)28(31,32)33)40-24(42)21(37-25(40)34)16-6-4-15(5-7-16)19-8-11-45-39-19;1-5(2,3)4/h1-8,11-12,14,20-22H,9-10,13H2,(H2,34,37)(H,38,43);1-4H3
InChIKeyOETREXWRZBZMSW-UHFFFAOYSA-N
MW718.75 g/mol
LogP7.14
Rot. Bonds9

About [2-[2-amino-5-oxo-4-[4-(1,2-thiazol-3-yl)phenyl]-4H-imidazol-1-yl]-2-[3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate;2,2-dimethylpropane

[2-[2-amino-5-oxo-4-[4-(1,2-thiazol-3-yl)phenyl]-4H-imidazol-1-yl]-2-[3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate;2,2-dimethylpropane (PubChem CID 142559403) has the molecular formula C33H35F5N8O3S and a molecular weight of 718.75 g/mol. Its IUPAC name is [2-[2-amino-5-oxo-4-[4-(1,2-thiazol-3-yl)phenyl]-4H-imidazol-1-yl]-2-[3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate;2,2-dimethylpropane.

Molecular Properties

Compound Name[2-[2-amino-5-oxo-4-[4-(1,2-thiazol-3-yl)phenyl]-4H-imidazol-1-yl]-2-[3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate;2,2-dimethylpropane
PubChem CID142559403
Molecular FormulaC33H35F5N8O3S
Molecular Weight718.75 g/mol
Exact Mass718.25
IUPAC Name[2-[2-amino-5-oxo-4-[4-(1,2-thiazol-3-yl)phenyl]-4H-imidazol-1-yl]-2-[3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate;2,2-dimethylpropane
SMILESCC(C)(C)C.NC1=NC(c2ccc(-c3ccsn3)cc2)C(=O)N1C(COC(=O)NC1(C(F)(F)F)CC1)c1cccc(-n2ncnc2C(F)F)c1
InChIInChI=1S/C28H23F5N8O3S.C5H12/c29-22(30)23-35-14-36-41(23)18-3-1-2-17(12-18)20(13-44-26(43)38-27(9-10-27)28(31,32)33)40-24(42)21(37-25(40)34)16-6-4-15(5-7-16)19-8-11-45-39-19;1-5(2,3)4/h1-8,11-12,14,20-22H,9-10,13H2,(H2,34,37)(H,38,43);1-4H3
InChIKeyOETREXWRZBZMSW-UHFFFAOYSA-N
XLogP7.14
TPSA140.62 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.75
LogP ≤ 57.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze [2-[2-amino-5-oxo-4-[4-(1,2-thiazol-3-yl)phenyl]-4H-imidazol-1-yl]-2-[3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate;2,2-dimethylpropane with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[2-amino-5-oxo-4-[4-(1,2-thiazol-3-yl)phenyl]-4H-imidazol-1-yl]-2-[3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate;2,2-dimethylpropane?
The IUPAC name of [2-[2-amino-5-oxo-4-[4-(1,2-thiazol-3-yl)phenyl]-4H-imidazol-1-yl]-2-[3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate;2,2-dimethylpropane (CID 142559403) is [2-[2-amino-5-oxo-4-[4-(1,2-thiazol-3-yl)phenyl]-4H-imidazol-1-yl]-2-[3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate;2,2-dimethylpropane.
What is the SMILES notation for [2-[2-amino-5-oxo-4-[4-(1,2-thiazol-3-yl)phenyl]-4H-imidazol-1-yl]-2-[3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate;2,2-dimethylpropane?
The canonical SMILES for [2-[2-amino-5-oxo-4-[4-(1,2-thiazol-3-yl)phenyl]-4H-imidazol-1-yl]-2-[3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate;2,2-dimethylpropane is CC(C)(C)C.NC1=NC(c2ccc(-c3ccsn3)cc2)C(=O)N1C(COC(=O)NC1(C(F)(F)F)CC1)c1cccc(-n2ncnc2C(F)F)c1.
What is the InChIKey of [2-[2-amino-5-oxo-4-[4-(1,2-thiazol-3-yl)phenyl]-4H-imidazol-1-yl]-2-[3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate;2,2-dimethylpropane?
The InChIKey is OETREXWRZBZMSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F5N8O3S.C5H12/c29-22(30)23-35-14-36-41(23)18-3-1-2-17(12-18)20(13-44-26(43)38-27(9-10-27)28(31,32)33)40-24(42)21(37-25(40)34)16-6-4-15(5-7-16)19-8-11-45-39-19;1-5(2,3)4/h1-8,11-12,14,20-22H,9-10,13H2,(H2,34,37)(H,38,43);1-4H3.
What are the key properties of [2-[2-amino-5-oxo-4-[4-(1,2-thiazol-3-yl)phenyl]-4H-imidazol-1-yl]-2-[3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate;2,2-dimethylpropane?
[2-[2-amino-5-oxo-4-[4-(1,2-thiazol-3-yl)phenyl]-4H-imidazol-1-yl]-2-[3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate;2,2-dimethylpropane has a molecular weight of 718.75 g/mol, XLogP of 7.14, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-amino-5-oxo-4-[4-(1,2-thiazol-3-yl)phenyl]-4H-imidazol-1-yl]-2-[3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate;2,2-dimethylpropane is sourced from PubChem (CID 142559403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).