tert-butyl N-[1-[2-(4-chlorophenyl)-4,4,4-trifluoro-1-hydroxybutan-2-yl]indazol-4-yl]carbamate

C22H23ClF3N3O3 — CID 70561960

IUPACtert-butyl N-[1-[2-(4-chlorophenyl)-4,4,4-trifluoro-1-hydroxybutan-2-yl]indazol-4-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccc2c1cnn2C(CO)(CC(F)(F)F)c1ccc(Cl)cc1
InChIInChI=1S/C22H23ClF3N3O3/c1-20(2,3)32-19(31)28-17-5-4-6-18-16(17)11-27-29(18)21(13-30,12-22(24,25)26)14-7-9-15(23)10-8-14/h4-11,30H,12-13H2,1-3H3,(H,28,31)
InChIKeyCAKXETNDUDVMPN-UHFFFAOYSA-N
MW469.89 g/mol
LogP5.72
Rot. Bonds5

About tert-butyl N-[1-[2-(4-chlorophenyl)-4,4,4-trifluoro-1-hydroxybutan-2-yl]indazol-4-yl]carbamate

tert-butyl N-[1-[2-(4-chlorophenyl)-4,4,4-trifluoro-1-hydroxybutan-2-yl]indazol-4-yl]carbamate (PubChem CID 70561960) has the molecular formula C22H23ClF3N3O3 and a molecular weight of 469.89 g/mol. Its IUPAC name is tert-butyl N-[1-[2-(4-chlorophenyl)-4,4,4-trifluoro-1-hydroxybutan-2-yl]indazol-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2-(4-chlorophenyl)-4,4,4-trifluoro-1-hydroxybutan-2-yl]indazol-4-yl]carbamate
PubChem CID70561960
Molecular FormulaC22H23ClF3N3O3
Molecular Weight469.89 g/mol
Exact Mass469.14
IUPAC Nametert-butyl N-[1-[2-(4-chlorophenyl)-4,4,4-trifluoro-1-hydroxybutan-2-yl]indazol-4-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccc2c1cnn2C(CO)(CC(F)(F)F)c1ccc(Cl)cc1
InChIInChI=1S/C22H23ClF3N3O3/c1-20(2,3)32-19(31)28-17-5-4-6-18-16(17)11-27-29(18)21(13-30,12-22(24,25)26)14-7-9-15(23)10-8-14/h4-11,30H,12-13H2,1-3H3,(H,28,31)
InChIKeyCAKXETNDUDVMPN-UHFFFAOYSA-N
XLogP5.72
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.89
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[1-[2-(4-chlorophenyl)-4,4,4-trifluoro-1-hydroxybutan-2-yl]indazol-4-yl]carbamate with MolForge

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Related Compounds

[4-[(2-methylpropan-2-yl)oxycarbonylamino]indazol-1-yl] 2-(4-chlorophenyl)-2-methylbutanoate
CID 174693925
3-(4-chlorophenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]indazol-1-yl]propanoic acid
CID 175299635
methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]indazol-1-yl]-2-[4-(trifluoromethyl)phenyl]acetate
CID 90031277
methyl 2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]indazol-1-yl]-4-(trifluoromethyl)phenyl]butanoate
CID 140624959
tert-butyl N-[[1-[(E)-3-(4-chlorophenyl)-1-cyanopent-1-en-3-yl]indazol-4-yl]methyl]carbamate
CID 142767719
tert-butyl N-(3-chloro-1-ethylindol-4-yl)carbamate
CID 138549954
tert-butyl N-(1-aminoindol-4-yl)carbamate
CID 58607316
tert-butyl N-[2-(chloromethyl)-3-fluorophenyl]carbamate
CID 117236552
tert-butyl N-(3-fluoro-2-methoxyphenyl)carbamate
CID 121232357
N-[1-[3-(4-chlorophenyl)-2-hydroxypentan-3-yl]indazol-4-yl]methanesulfonamide
CID 70562766
tert-butyl N-[[4-chloro-3-[[1-[3-(trifluoromethoxy)phenyl]indazol-4-yl]carbamoyl]phenyl]methyl]carbamate
CID 168967980
tert-butyl N-[5-chloro-2-(hydroxymethyl)phenyl]carbamate
CID 117236586

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-(4-chlorophenyl)-4,4,4-trifluoro-1-hydroxybutan-2-yl]indazol-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[2-(4-chlorophenyl)-4,4,4-trifluoro-1-hydroxybutan-2-yl]indazol-4-yl]carbamate (CID 70561960) is tert-butyl N-[1-[2-(4-chlorophenyl)-4,4,4-trifluoro-1-hydroxybutan-2-yl]indazol-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[2-(4-chlorophenyl)-4,4,4-trifluoro-1-hydroxybutan-2-yl]indazol-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[2-(4-chlorophenyl)-4,4,4-trifluoro-1-hydroxybutan-2-yl]indazol-4-yl]carbamate is CC(C)(C)OC(=O)Nc1cccc2c1cnn2C(CO)(CC(F)(F)F)c1ccc(Cl)cc1.
What is the InChIKey of tert-butyl N-[1-[2-(4-chlorophenyl)-4,4,4-trifluoro-1-hydroxybutan-2-yl]indazol-4-yl]carbamate?
The InChIKey is CAKXETNDUDVMPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClF3N3O3/c1-20(2,3)32-19(31)28-17-5-4-6-18-16(17)11-27-29(18)21(13-30,12-22(24,25)26)14-7-9-15(23)10-8-14/h4-11,30H,12-13H2,1-3H3,(H,28,31).
What are the key properties of tert-butyl N-[1-[2-(4-chlorophenyl)-4,4,4-trifluoro-1-hydroxybutan-2-yl]indazol-4-yl]carbamate?
tert-butyl N-[1-[2-(4-chlorophenyl)-4,4,4-trifluoro-1-hydroxybutan-2-yl]indazol-4-yl]carbamate has a molecular weight of 469.89 g/mol, XLogP of 5.72, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[2-(4-chlorophenyl)-4,4,4-trifluoro-1-hydroxybutan-2-yl]indazol-4-yl]carbamate is sourced from PubChem (CID 70561960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).