tert-butyl 2-[[[1-[4-(trifluoromethyl)phenyl]indazol-3-yl]amino]methyl]prop-2-enoate

C22H22F3N3O2 — CID 168830432

IUPACtert-butyl 2-[[[1-[4-(trifluoromethyl)phenyl]indazol-3-yl]amino]methyl]prop-2-enoate
SMILESC=C(CNc1nn(-c2ccc(C(F)(F)F)cc2)c2ccccc12)C(=O)OC(C)(C)C
InChIInChI=1S/C22H22F3N3O2/c1-14(20(29)30-21(2,3)4)13-26-19-17-7-5-6-8-18(17)28(27-19)16-11-9-15(10-12-16)22(23,24)25/h5-12H,1,13H2,2-4H3,(H,26,27)
InChIKeyHWBPVDLNWBWNIS-UHFFFAOYSA-N
MW417.43 g/mol
LogP5.35
Rot. Bonds5

About tert-butyl 2-[[[1-[4-(trifluoromethyl)phenyl]indazol-3-yl]amino]methyl]prop-2-enoate

tert-butyl 2-[[[1-[4-(trifluoromethyl)phenyl]indazol-3-yl]amino]methyl]prop-2-enoate (PubChem CID 168830432) has the molecular formula C22H22F3N3O2 and a molecular weight of 417.43 g/mol. Its IUPAC name is tert-butyl 2-[[[1-[4-(trifluoromethyl)phenyl]indazol-3-yl]amino]methyl]prop-2-enoate.

Molecular Properties

Compound Nametert-butyl 2-[[[1-[4-(trifluoromethyl)phenyl]indazol-3-yl]amino]methyl]prop-2-enoate
PubChem CID168830432
Molecular FormulaC22H22F3N3O2
Molecular Weight417.43 g/mol
Exact Mass417.17
IUPAC Nametert-butyl 2-[[[1-[4-(trifluoromethyl)phenyl]indazol-3-yl]amino]methyl]prop-2-enoate
SMILESC=C(CNc1nn(-c2ccc(C(F)(F)F)cc2)c2ccccc12)C(=O)OC(C)(C)C
InChIInChI=1S/C22H22F3N3O2/c1-14(20(29)30-21(2,3)4)13-26-19-17-7-5-6-8-18(17)28(27-19)16-11-9-15(10-12-16)22(23,24)25/h5-12H,1,13H2,2-4H3,(H,26,27)
InChIKeyHWBPVDLNWBWNIS-UHFFFAOYSA-N
XLogP5.35
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.43
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-[[[1-[4-(trifluoromethyl)phenyl]indazol-3-yl]amino]methyl]prop-2-enoate?
The IUPAC name of tert-butyl 2-[[[1-[4-(trifluoromethyl)phenyl]indazol-3-yl]amino]methyl]prop-2-enoate (CID 168830432) is tert-butyl 2-[[[1-[4-(trifluoromethyl)phenyl]indazol-3-yl]amino]methyl]prop-2-enoate.
What is the SMILES notation for tert-butyl 2-[[[1-[4-(trifluoromethyl)phenyl]indazol-3-yl]amino]methyl]prop-2-enoate?
The canonical SMILES for tert-butyl 2-[[[1-[4-(trifluoromethyl)phenyl]indazol-3-yl]amino]methyl]prop-2-enoate is C=C(CNc1nn(-c2ccc(C(F)(F)F)cc2)c2ccccc12)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[[[1-[4-(trifluoromethyl)phenyl]indazol-3-yl]amino]methyl]prop-2-enoate?
The InChIKey is HWBPVDLNWBWNIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O2/c1-14(20(29)30-21(2,3)4)13-26-19-17-7-5-6-8-18(17)28(27-19)16-11-9-15(10-12-16)22(23,24)25/h5-12H,1,13H2,2-4H3,(H,26,27).
What are the key properties of tert-butyl 2-[[[1-[4-(trifluoromethyl)phenyl]indazol-3-yl]amino]methyl]prop-2-enoate?
tert-butyl 2-[[[1-[4-(trifluoromethyl)phenyl]indazol-3-yl]amino]methyl]prop-2-enoate has a molecular weight of 417.43 g/mol, XLogP of 5.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[[1-[4-(trifluoromethyl)phenyl]indazol-3-yl]amino]methyl]prop-2-enoate is sourced from PubChem (CID 168830432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).