tert-butyl N-[5-[3-fluoro-4-[2-oxo-2-[[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]amino]ethyl]phenyl]pyrimidin-2-yl]-N-[2-(2-methoxyethoxy)-1,3-thiazol-5-yl]carbamate

C30H30F4N6O6S — CID 126503357

IUPACtert-butyl N-[5-[3-fluoro-4-[2-oxo-2-[[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]amino]ethyl]phenyl]pyrimidin-2-yl]-N-[2-(2-methoxyethoxy)-1,3-thiazol-5-yl]carbamate
SMILESCOCCOc1ncc(N(C(=O)OC(C)(C)C)c2ncc(-c3ccc(CC(=O)Nc4cc(C5(C(F)(F)F)CC5)on4)c(F)c3)cn2)s1
InChIInChI=1S/C30H30F4N6O6S/c1-28(2,3)45-27(42)40(24-16-37-26(47-24)44-10-9-43-4)25-35-14-19(15-36-25)17-5-6-18(20(31)11-17)12-23(41)38-22-13-21(46-39-22)29(7-8-29)30(32,33)34/h5-6,11,13-16H,7-10,12H2,1-4H3,(H,38,39,41)
InChIKeyBWCGNWJJAOBYNB-UHFFFAOYSA-N
MW678.67 g/mol
LogP6.60
Rot. Bonds11

About tert-butyl N-[5-[3-fluoro-4-[2-oxo-2-[[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]amino]ethyl]phenyl]pyrimidin-2-yl]-N-[2-(2-methoxyethoxy)-1,3-thiazol-5-yl]carbamate

tert-butyl N-[5-[3-fluoro-4-[2-oxo-2-[[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]amino]ethyl]phenyl]pyrimidin-2-yl]-N-[2-(2-methoxyethoxy)-1,3-thiazol-5-yl]carbamate (PubChem CID 126503357) has the molecular formula C30H30F4N6O6S and a molecular weight of 678.67 g/mol. Its IUPAC name is tert-butyl N-[5-[3-fluoro-4-[2-oxo-2-[[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]amino]ethyl]phenyl]pyrimidin-2-yl]-N-[2-(2-methoxyethoxy)-1,3-thiazol-5-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[3-fluoro-4-[2-oxo-2-[[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]amino]ethyl]phenyl]pyrimidin-2-yl]-N-[2-(2-methoxyethoxy)-1,3-thiazol-5-yl]carbamate
PubChem CID126503357
Molecular FormulaC30H30F4N6O6S
Molecular Weight678.67 g/mol
Exact Mass678.19
IUPAC Nametert-butyl N-[5-[3-fluoro-4-[2-oxo-2-[[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]amino]ethyl]phenyl]pyrimidin-2-yl]-N-[2-(2-methoxyethoxy)-1,3-thiazol-5-yl]carbamate
SMILESCOCCOc1ncc(N(C(=O)OC(C)(C)C)c2ncc(-c3ccc(CC(=O)Nc4cc(C5(C(F)(F)F)CC5)on4)c(F)c3)cn2)s1
InChIInChI=1S/C30H30F4N6O6S/c1-28(2,3)45-27(42)40(24-16-37-26(47-24)44-10-9-43-4)25-35-14-19(15-36-25)17-5-6-18(20(31)11-17)12-23(41)38-22-13-21(46-39-22)29(7-8-29)30(32,33)34/h5-6,11,13-16H,7-10,12H2,1-4H3,(H,38,39,41)
InChIKeyBWCGNWJJAOBYNB-UHFFFAOYSA-N
XLogP6.60
TPSA141.80 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500678.67
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze tert-butyl N-[5-[3-fluoro-4-[2-oxo-2-[[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]amino]ethyl]phenyl]pyrimidin-2-yl]-N-[2-(2-methoxyethoxy)-1,3-thiazol-5-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[3-fluoro-4-[2-oxo-2-[[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]amino]ethyl]phenyl]pyrimidin-2-yl]-N-[2-(2-methoxyethoxy)-1,3-thiazol-5-yl]carbamate?
The IUPAC name of tert-butyl N-[5-[3-fluoro-4-[2-oxo-2-[[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]amino]ethyl]phenyl]pyrimidin-2-yl]-N-[2-(2-methoxyethoxy)-1,3-thiazol-5-yl]carbamate (CID 126503357) is tert-butyl N-[5-[3-fluoro-4-[2-oxo-2-[[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]amino]ethyl]phenyl]pyrimidin-2-yl]-N-[2-(2-methoxyethoxy)-1,3-thiazol-5-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[3-fluoro-4-[2-oxo-2-[[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]amino]ethyl]phenyl]pyrimidin-2-yl]-N-[2-(2-methoxyethoxy)-1,3-thiazol-5-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-[3-fluoro-4-[2-oxo-2-[[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]amino]ethyl]phenyl]pyrimidin-2-yl]-N-[2-(2-methoxyethoxy)-1,3-thiazol-5-yl]carbamate is COCCOc1ncc(N(C(=O)OC(C)(C)C)c2ncc(-c3ccc(CC(=O)Nc4cc(C5(C(F)(F)F)CC5)on4)c(F)c3)cn2)s1.
What is the InChIKey of tert-butyl N-[5-[3-fluoro-4-[2-oxo-2-[[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]amino]ethyl]phenyl]pyrimidin-2-yl]-N-[2-(2-methoxyethoxy)-1,3-thiazol-5-yl]carbamate?
The InChIKey is BWCGNWJJAOBYNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F4N6O6S/c1-28(2,3)45-27(42)40(24-16-37-26(47-24)44-10-9-43-4)25-35-14-19(15-36-25)17-5-6-18(20(31)11-17)12-23(41)38-22-13-21(46-39-22)29(7-8-29)30(32,33)34/h5-6,11,13-16H,7-10,12H2,1-4H3,(H,38,39,41).
What are the key properties of tert-butyl N-[5-[3-fluoro-4-[2-oxo-2-[[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]amino]ethyl]phenyl]pyrimidin-2-yl]-N-[2-(2-methoxyethoxy)-1,3-thiazol-5-yl]carbamate?
tert-butyl N-[5-[3-fluoro-4-[2-oxo-2-[[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]amino]ethyl]phenyl]pyrimidin-2-yl]-N-[2-(2-methoxyethoxy)-1,3-thiazol-5-yl]carbamate has a molecular weight of 678.67 g/mol, XLogP of 6.60, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[3-fluoro-4-[2-oxo-2-[[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]amino]ethyl]phenyl]pyrimidin-2-yl]-N-[2-(2-methoxyethoxy)-1,3-thiazol-5-yl]carbamate is sourced from PubChem (CID 126503357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).