tert-butyl N-[[(1S,2S)-1-benzyl-2-[6-(trifluoromethyl)-2-pyridinyl]cyclopropyl]methyl]carbamate

C22H25F3N2O2 — CID 162414768

IUPACtert-butyl N-[[(1S,2S)-1-benzyl-2-[6-(trifluoromethyl)-2-pyridinyl]cyclopropyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@]1(Cc2ccccc2)C[C@@H]1c1cccc(C(F)(F)F)n1
InChIInChI=1S/C22H25F3N2O2/c1-20(2,3)29-19(28)26-14-21(12-15-8-5-4-6-9-15)13-16(21)17-10-7-11-18(27-17)22(23,24)25/h4-11,16H,12-14H2,1-3H3,(H,26,28)/t16-,21+/m1/s1
InChIKeyMLQMYZDXYNHEPL-IERDGZPVSA-N
MW406.45 g/mol
LogP5.34
Rot. Bonds5

About tert-butyl N-[[(1S,2S)-1-benzyl-2-[6-(trifluoromethyl)-2-pyridinyl]cyclopropyl]methyl]carbamate

tert-butyl N-[[(1S,2S)-1-benzyl-2-[6-(trifluoromethyl)-2-pyridinyl]cyclopropyl]methyl]carbamate (PubChem CID 162414768) has the molecular formula C22H25F3N2O2 and a molecular weight of 406.45 g/mol. Its IUPAC name is tert-butyl N-[[(1S,2S)-1-benzyl-2-[6-(trifluoromethyl)-2-pyridinyl]cyclopropyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(1S,2S)-1-benzyl-2-[6-(trifluoromethyl)-2-pyridinyl]cyclopropyl]methyl]carbamate
PubChem CID162414768
Molecular FormulaC22H25F3N2O2
Molecular Weight406.45 g/mol
Exact Mass406.19
IUPAC Nametert-butyl N-[[(1S,2S)-1-benzyl-2-[6-(trifluoromethyl)-2-pyridinyl]cyclopropyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@]1(Cc2ccccc2)C[C@@H]1c1cccc(C(F)(F)F)n1
InChIInChI=1S/C22H25F3N2O2/c1-20(2,3)29-19(28)26-14-21(12-15-8-5-4-6-9-15)13-16(21)17-10-7-11-18(27-17)22(23,24)25/h4-11,16H,12-14H2,1-3H3,(H,26,28)/t16-,21+/m1/s1
InChIKeyMLQMYZDXYNHEPL-IERDGZPVSA-N
XLogP5.34
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.45
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl N-[[(1S,2S)-1-benzyl-2-[6-(trifluoromethyl)-2-pyridinyl]cyclopropyl]methyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-Butyl (S)-(1-(3,6-dibromopyridin-2-yl)-2-(3,5-difluorophenyl)ethyl)carbamate
CID 90290190
tert-butyl N-[2-[[6-(trifluoromethyl)pyridin-2-yl]methyl]butyl]carbamate
CID 134850278
Tert-butyl 4-[6-(trifluoromethyl)-3-pyridinyl]piperidine-1-carboxylate
CID 154714537
tert-butyl N-[(1S)-3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]butyl]carbamate
CID 132500403
Tert-butyl 1-[5-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 134962455
tert-butyl N-[(Z)-3-fluoro-4-[6-(4-fluorophenyl)-3-pyridinyl]-2-methylbut-3-en-2-yl]carbamate
CID 138979318
tert-butyl N-[4-(2,2-difluoro-2-pyridin-2-ylethyl)phenyl]carbamate
CID 146163172
tert-butyl N-[[(1S,2S)-1-benzyl-2-[6-(trifluoromethyl)-3-pyridinyl]cyclopropyl]methyl]carbamate
CID 162414767
tert-butyl (6S)-6-[5-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 164682239
Tert-butyl (2-(3,5-difluorophenyl)-2-(pyridin-4-yl)ethyl)carbamate
CID 171661700
Tert-butyl (2-(5-(trifluoromethyl)pyridin-2-yl)octyl)carbamate
CID 171661738
tert-butyl N-[2-[3-(trifluoromethyl)pyridin-2-yl]phenyl]carbamate
CID 22493314

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(1S,2S)-1-benzyl-2-[6-(trifluoromethyl)-2-pyridinyl]cyclopropyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[(1S,2S)-1-benzyl-2-[6-(trifluoromethyl)-2-pyridinyl]cyclopropyl]methyl]carbamate (CID 162414768) is tert-butyl N-[[(1S,2S)-1-benzyl-2-[6-(trifluoromethyl)-2-pyridinyl]cyclopropyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[(1S,2S)-1-benzyl-2-[6-(trifluoromethyl)-2-pyridinyl]cyclopropyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[(1S,2S)-1-benzyl-2-[6-(trifluoromethyl)-2-pyridinyl]cyclopropyl]methyl]carbamate is CC(C)(C)OC(=O)NC[C@]1(Cc2ccccc2)C[C@@H]1c1cccc(C(F)(F)F)n1.
What is the InChIKey of tert-butyl N-[[(1S,2S)-1-benzyl-2-[6-(trifluoromethyl)-2-pyridinyl]cyclopropyl]methyl]carbamate?
The InChIKey is MLQMYZDXYNHEPL-IERDGZPVSA-N. The full InChI is InChI=1S/C22H25F3N2O2/c1-20(2,3)29-19(28)26-14-21(12-15-8-5-4-6-9-15)13-16(21)17-10-7-11-18(27-17)22(23,24)25/h4-11,16H,12-14H2,1-3H3,(H,26,28)/t16-,21+/m1/s1.
What are the key properties of tert-butyl N-[[(1S,2S)-1-benzyl-2-[6-(trifluoromethyl)-2-pyridinyl]cyclopropyl]methyl]carbamate?
tert-butyl N-[[(1S,2S)-1-benzyl-2-[6-(trifluoromethyl)-2-pyridinyl]cyclopropyl]methyl]carbamate has a molecular weight of 406.45 g/mol, XLogP of 5.34, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(1S,2S)-1-benzyl-2-[6-(trifluoromethyl)-2-pyridinyl]cyclopropyl]methyl]carbamate is sourced from PubChem (CID 162414768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).