methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]indazol-1-yl]-2-[4-(trifluoromethyl)phenyl]acetate

C22H22F3N3O4 — CID 90031277

IUPACmethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]indazol-1-yl]-2-[4-(trifluoromethyl)phenyl]acetate
SMILESCOC(=O)C(c1ccc(C(F)(F)F)cc1)n1ncc2c(NC(=O)OC(C)(C)C)cccc21
InChIInChI=1S/C22H22F3N3O4/c1-21(2,3)32-20(30)27-16-6-5-7-17-15(16)12-26-28(17)18(19(29)31-4)13-8-10-14(11-9-13)22(23,24)25/h5-12,18H,1-4H3,(H,27,30)
InChIKeyQLMSJFDAWDZZGW-UHFFFAOYSA-N
MW449.43 g/mol
LogP5.16
Rot. Bonds4

About methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]indazol-1-yl]-2-[4-(trifluoromethyl)phenyl]acetate

methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]indazol-1-yl]-2-[4-(trifluoromethyl)phenyl]acetate (PubChem CID 90031277) has the molecular formula C22H22F3N3O4 and a molecular weight of 449.43 g/mol. Its IUPAC name is methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]indazol-1-yl]-2-[4-(trifluoromethyl)phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]indazol-1-yl]-2-[4-(trifluoromethyl)phenyl]acetate
PubChem CID90031277
Molecular FormulaC22H22F3N3O4
Molecular Weight449.43 g/mol
Exact Mass449.16
IUPAC Namemethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]indazol-1-yl]-2-[4-(trifluoromethyl)phenyl]acetate
SMILESCOC(=O)C(c1ccc(C(F)(F)F)cc1)n1ncc2c(NC(=O)OC(C)(C)C)cccc21
InChIInChI=1S/C22H22F3N3O4/c1-21(2,3)32-20(30)27-16-6-5-7-17-15(16)12-26-28(17)18(19(29)31-4)13-8-10-14(11-9-13)22(23,24)25/h5-12,18H,1-4H3,(H,27,30)
InChIKeyQLMSJFDAWDZZGW-UHFFFAOYSA-N
XLogP5.16
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.43
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]indazol-1-yl]-4-(trifluoromethyl)phenyl]butanoate
CID 140624959
3-(4-chlorophenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]indazol-1-yl]propanoic acid
CID 175299635
[4-[(2-methylpropan-2-yl)oxycarbonylamino]indazol-1-yl] 2-(4-chlorophenyl)-2-methylbutanoate
CID 174693925
tert-butyl N-[1-[2-(4-chlorophenyl)-4,4,4-trifluoro-1-hydroxybutan-2-yl]indazol-4-yl]carbamate
CID 70561960
tert-butyl N-(1-aminoindol-4-yl)carbamate
CID 58607316
tert-butyl N-(3-fluoro-2-methoxyphenyl)carbamate
CID 121232357
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-(trifluoromethyl)phenyl]acetic acid
CID 25417845
tert-butyl N-[2-iodo-5-(trifluoromethyl)phenyl]carbamate
CID 121016303
methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]butanoate
CID 107240144
tert-butyl N-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]carbamate
CID 171782912
tert-butyl N-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]carbamate
CID 155729088
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-[3-(trifluoromethyl)phenyl]phenyl]acetate
CID 162534582

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]indazol-1-yl]-2-[4-(trifluoromethyl)phenyl]acetate?
The IUPAC name of methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]indazol-1-yl]-2-[4-(trifluoromethyl)phenyl]acetate (CID 90031277) is methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]indazol-1-yl]-2-[4-(trifluoromethyl)phenyl]acetate.
What is the SMILES notation for methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]indazol-1-yl]-2-[4-(trifluoromethyl)phenyl]acetate?
The canonical SMILES for methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]indazol-1-yl]-2-[4-(trifluoromethyl)phenyl]acetate is COC(=O)C(c1ccc(C(F)(F)F)cc1)n1ncc2c(NC(=O)OC(C)(C)C)cccc21.
What is the InChIKey of methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]indazol-1-yl]-2-[4-(trifluoromethyl)phenyl]acetate?
The InChIKey is QLMSJFDAWDZZGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O4/c1-21(2,3)32-20(30)27-16-6-5-7-17-15(16)12-26-28(17)18(19(29)31-4)13-8-10-14(11-9-13)22(23,24)25/h5-12,18H,1-4H3,(H,27,30).
What are the key properties of methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]indazol-1-yl]-2-[4-(trifluoromethyl)phenyl]acetate?
methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]indazol-1-yl]-2-[4-(trifluoromethyl)phenyl]acetate has a molecular weight of 449.43 g/mol, XLogP of 5.16, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]indazol-1-yl]-2-[4-(trifluoromethyl)phenyl]acetate is sourced from PubChem (CID 90031277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).