tert-butyl N-[(1S)-1-(3-amino-2-phenylindazol-6-yl)-2,2,2-trifluoroethyl]carbamate

C20H21F3N4O2 — CID 118408662

IUPACtert-butyl N-[(1S)-1-(3-amino-2-phenylindazol-6-yl)-2,2,2-trifluoroethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](c1ccc2c(N)n(-c3ccccc3)nc2c1)C(F)(F)F
InChIInChI=1S/C20H21F3N4O2/c1-19(2,3)29-18(28)25-16(20(21,22)23)12-9-10-14-15(11-12)26-27(17(14)24)13-7-5-4-6-8-13/h4-11,16H,24H2,1-3H3,(H,25,28)/t16-/m0/s1
InChIKeyPLKHKVWQQPKLDV-INIZCTEOSA-N
MW406.41 g/mol
LogP4.74
Rot. Bonds3

About tert-butyl N-[(1S)-1-(3-amino-2-phenylindazol-6-yl)-2,2,2-trifluoroethyl]carbamate

tert-butyl N-[(1S)-1-(3-amino-2-phenylindazol-6-yl)-2,2,2-trifluoroethyl]carbamate (PubChem CID 118408662) has the molecular formula C20H21F3N4O2 and a molecular weight of 406.41 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-(3-amino-2-phenylindazol-6-yl)-2,2,2-trifluoroethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-(3-amino-2-phenylindazol-6-yl)-2,2,2-trifluoroethyl]carbamate
PubChem CID118408662
Molecular FormulaC20H21F3N4O2
Molecular Weight406.41 g/mol
Exact Mass406.16
IUPAC Nametert-butyl N-[(1S)-1-(3-amino-2-phenylindazol-6-yl)-2,2,2-trifluoroethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](c1ccc2c(N)n(-c3ccccc3)nc2c1)C(F)(F)F
InChIInChI=1S/C20H21F3N4O2/c1-19(2,3)29-18(28)25-16(20(21,22)23)12-9-10-14-15(11-12)26-27(17(14)24)13-7-5-4-6-8-13/h4-11,16H,24H2,1-3H3,(H,25,28)/t16-/m0/s1
InChIKeyPLKHKVWQQPKLDV-INIZCTEOSA-N
XLogP4.74
TPSA82.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.41
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[1-(3-amino-2-phenylindazol-6-yl)-2,2,2-trifluoroethyl]carbamate
CID 123689411
tert-butyl N-[(2S)-1-(5-amino-4-methyl-1-phenylpyrazol-3-yl)oxypropan-2-yl]carbamate
CID 131749930
tert-butyl N-[6-(hydroxymethyl)-2-phenylindazol-3-yl]carbamate
CID 118408650
(3S)-2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 121412414
tert-butyl N-[6-(bromomethyl)-2-phenylindazol-3-yl]carbamate
CID 118408649
3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1-phenylpyrazole-5-carboxylic acid
CID 135017164
(E)-2,2-dimethyl-4-[7-[(1S)-2,2,2-trifluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]naphthalen-2-yl]but-3-enoic acid
CID 118257934
tert-butyl N-[(1S)-2,2-bis(benzenesulfonyl)-2-fluoro-1-naphthalen-2-ylethyl]carbamate
CID 102082022
4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylindazole-6-carboxylic acid
CID 129021340
tert-butyl N-(1-amino-3-methyl-1-phenylbutan-2-yl)carbamate
CID 102537977
tert-butyl N-[1-(6-bromo-2-pyridinyl)-2,2,2-trifluoroethyl]carbamate
CID 170577042
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-phenylphenyl)acetate
CID 46184727

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-(3-amino-2-phenylindazol-6-yl)-2,2,2-trifluoroethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-(3-amino-2-phenylindazol-6-yl)-2,2,2-trifluoroethyl]carbamate (CID 118408662) is tert-butyl N-[(1S)-1-(3-amino-2-phenylindazol-6-yl)-2,2,2-trifluoroethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-(3-amino-2-phenylindazol-6-yl)-2,2,2-trifluoroethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-(3-amino-2-phenylindazol-6-yl)-2,2,2-trifluoroethyl]carbamate is CC(C)(C)OC(=O)N[C@@H](c1ccc2c(N)n(-c3ccccc3)nc2c1)C(F)(F)F.
What is the InChIKey of tert-butyl N-[(1S)-1-(3-amino-2-phenylindazol-6-yl)-2,2,2-trifluoroethyl]carbamate?
The InChIKey is PLKHKVWQQPKLDV-INIZCTEOSA-N. The full InChI is InChI=1S/C20H21F3N4O2/c1-19(2,3)29-18(28)25-16(20(21,22)23)12-9-10-14-15(11-12)26-27(17(14)24)13-7-5-4-6-8-13/h4-11,16H,24H2,1-3H3,(H,25,28)/t16-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-(3-amino-2-phenylindazol-6-yl)-2,2,2-trifluoroethyl]carbamate?
tert-butyl N-[(1S)-1-(3-amino-2-phenylindazol-6-yl)-2,2,2-trifluoroethyl]carbamate has a molecular weight of 406.41 g/mol, XLogP of 4.74, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-(3-amino-2-phenylindazol-6-yl)-2,2,2-trifluoroethyl]carbamate is sourced from PubChem (CID 118408662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).