tert-butyl N-[[(6Z)-6-ethylidene-1-[2-[3-[3-[fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]prop-2-enoyl]-5-(trifluoromethyl)-3-pyridinyl]methyl]carbamate

C30H33F4N5O4 — CID 174319578

IUPACtert-butyl N-[[(6Z)-6-ethylidene-1-[2-[3-[3-[fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]prop-2-enoyl]-5-(trifluoromethyl)-3-pyridinyl]methyl]carbamate
SMILESC=C(C(=O)N1C=C(CNC(=O)OC(C)(C)C)C=C(C(F)(F)F)/C1=C/C)c1cccc(C2(C(F)c3nncn3C)COC2)c1
InChIInChI=1S/C30H33F4N5O4/c1-7-23-22(30(32,33)34)11-19(13-35-27(41)43-28(3,4)5)14-39(23)26(40)18(2)20-9-8-10-21(12-20)29(15-42-16-29)24(31)25-37-36-17-38(25)6/h7-12,14,17,24H,2,13,15-16H2,1,3-6H3,(H,35,41)/b23-7-
InChIKeyFZBZJOIIXCVUKM-FINSYCMTSA-N
MW603.62 g/mol
LogP5.45
Rot. Bonds7

About tert-butyl N-[[(6Z)-6-ethylidene-1-[2-[3-[3-[fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]prop-2-enoyl]-5-(trifluoromethyl)-3-pyridinyl]methyl]carbamate

tert-butyl N-[[(6Z)-6-ethylidene-1-[2-[3-[3-[fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]prop-2-enoyl]-5-(trifluoromethyl)-3-pyridinyl]methyl]carbamate (PubChem CID 174319578) has the molecular formula C30H33F4N5O4 and a molecular weight of 603.62 g/mol. Its IUPAC name is tert-butyl N-[[(6Z)-6-ethylidene-1-[2-[3-[3-[fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]prop-2-enoyl]-5-(trifluoromethyl)-3-pyridinyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(6Z)-6-ethylidene-1-[2-[3-[3-[fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]prop-2-enoyl]-5-(trifluoromethyl)-3-pyridinyl]methyl]carbamate
PubChem CID174319578
Molecular FormulaC30H33F4N5O4
Molecular Weight603.62 g/mol
Exact Mass603.25
IUPAC Nametert-butyl N-[[(6Z)-6-ethylidene-1-[2-[3-[3-[fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]prop-2-enoyl]-5-(trifluoromethyl)-3-pyridinyl]methyl]carbamate
SMILESC=C(C(=O)N1C=C(CNC(=O)OC(C)(C)C)C=C(C(F)(F)F)/C1=C/C)c1cccc(C2(C(F)c3nncn3C)COC2)c1
InChIInChI=1S/C30H33F4N5O4/c1-7-23-22(30(32,33)34)11-19(13-35-27(41)43-28(3,4)5)14-39(23)26(40)18(2)20-9-8-10-21(12-20)29(15-42-16-29)24(31)25-37-36-17-38(25)6/h7-12,14,17,24H,2,13,15-16H2,1,3-6H3,(H,35,41)/b23-7-
InChIKeyFZBZJOIIXCVUKM-FINSYCMTSA-N
XLogP5.45
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.62
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(6Z)-6-ethylidene-1-[2-[3-[3-[fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]prop-2-enoyl]-5-(trifluoromethyl)-3-pyridinyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[(6Z)-6-ethylidene-1-[2-[3-[3-[fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]prop-2-enoyl]-5-(trifluoromethyl)-3-pyridinyl]methyl]carbamate (CID 174319578) is tert-butyl N-[[(6Z)-6-ethylidene-1-[2-[3-[3-[fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]prop-2-enoyl]-5-(trifluoromethyl)-3-pyridinyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[(6Z)-6-ethylidene-1-[2-[3-[3-[fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]prop-2-enoyl]-5-(trifluoromethyl)-3-pyridinyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[(6Z)-6-ethylidene-1-[2-[3-[3-[fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]prop-2-enoyl]-5-(trifluoromethyl)-3-pyridinyl]methyl]carbamate is C=C(C(=O)N1C=C(CNC(=O)OC(C)(C)C)C=C(C(F)(F)F)/C1=C/C)c1cccc(C2(C(F)c3nncn3C)COC2)c1.
What is the InChIKey of tert-butyl N-[[(6Z)-6-ethylidene-1-[2-[3-[3-[fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]prop-2-enoyl]-5-(trifluoromethyl)-3-pyridinyl]methyl]carbamate?
The InChIKey is FZBZJOIIXCVUKM-FINSYCMTSA-N. The full InChI is InChI=1S/C30H33F4N5O4/c1-7-23-22(30(32,33)34)11-19(13-35-27(41)43-28(3,4)5)14-39(23)26(40)18(2)20-9-8-10-21(12-20)29(15-42-16-29)24(31)25-37-36-17-38(25)6/h7-12,14,17,24H,2,13,15-16H2,1,3-6H3,(H,35,41)/b23-7-.
What are the key properties of tert-butyl N-[[(6Z)-6-ethylidene-1-[2-[3-[3-[fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]prop-2-enoyl]-5-(trifluoromethyl)-3-pyridinyl]methyl]carbamate?
tert-butyl N-[[(6Z)-6-ethylidene-1-[2-[3-[3-[fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]prop-2-enoyl]-5-(trifluoromethyl)-3-pyridinyl]methyl]carbamate has a molecular weight of 603.62 g/mol, XLogP of 5.45, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(6Z)-6-ethylidene-1-[2-[3-[3-[fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]prop-2-enoyl]-5-(trifluoromethyl)-3-pyridinyl]methyl]carbamate is sourced from PubChem (CID 174319578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).