tert-butyl N-[[(1S,2S)-1-benzyl-2-[6-(trifluoromethyl)-3-pyridinyl]cyclopropyl]methyl]carbamate

C22H25F3N2O2 — CID 162414767

IUPACtert-butyl N-[[(1S,2S)-1-benzyl-2-[6-(trifluoromethyl)-3-pyridinyl]cyclopropyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@]1(Cc2ccccc2)C[C@@H]1c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C22H25F3N2O2/c1-20(2,3)29-19(28)27-14-21(11-15-7-5-4-6-8-15)12-17(21)16-9-10-18(26-13-16)22(23,24)25/h4-10,13,17H,11-12,14H2,1-3H3,(H,27,28)/t17-,21+/m1/s1
InChIKeyDSJDCQHTJDQAHN-UTKZUKDTSA-N
MW406.45 g/mol
LogP5.34
Rot. Bonds5

About tert-butyl N-[[(1S,2S)-1-benzyl-2-[6-(trifluoromethyl)-3-pyridinyl]cyclopropyl]methyl]carbamate

tert-butyl N-[[(1S,2S)-1-benzyl-2-[6-(trifluoromethyl)-3-pyridinyl]cyclopropyl]methyl]carbamate (PubChem CID 162414767) 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)-3-pyridinyl]cyclopropyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(1S,2S)-1-benzyl-2-[6-(trifluoromethyl)-3-pyridinyl]cyclopropyl]methyl]carbamate
PubChem CID162414767
Molecular FormulaC22H25F3N2O2
Molecular Weight406.45 g/mol
Exact Mass406.19
IUPAC Nametert-butyl N-[[(1S,2S)-1-benzyl-2-[6-(trifluoromethyl)-3-pyridinyl]cyclopropyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@]1(Cc2ccccc2)C[C@@H]1c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C22H25F3N2O2/c1-20(2,3)29-19(28)27-14-21(11-15-7-5-4-6-8-15)12-17(21)16-9-10-18(26-13-16)22(23,24)25/h4-10,13,17H,11-12,14H2,1-3H3,(H,27,28)/t17-,21+/m1/s1
InChIKeyDSJDCQHTJDQAHN-UTKZUKDTSA-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)-3-pyridinyl]cyclopropyl]methyl]carbamate with MolForge

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Related Compounds

tert-butyl 6-amino-5,7,7-tricyano-8-(3-pyridinyl)-3,7,8,8a-tetrahydro-2(1H)-isoquinolinecarboxylate
CID 657576
tert-butyl N-[4-[4-(2-methyl-1-pyridin-4-ylprop-1-enyl)phenyl]phenyl]carbamate
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tert-butyl N-[2-fluoro-4-[4-(2-methyl-1-pyridin-4-ylprop-1-enyl)phenyl]phenyl]carbamate
CID 46854611
tert-Butyl 4''-(pyridin-4-ylmethyl)biphenyl-4-yl carbamate
CID 46901778
(1S)-2-phenyl-N-[[6-(trifluoromethyl)pyridin-3-yl]methyl]cyclopropan-1-amine
CID 68575241
N-[4-[[(1S,2R)-2-[6-[3-(trifluoromethyl)phenyl]pyridin-3-yl]cyclopropyl]amino]cyclohexyl]acetamide
CID 89518689
N-[1-[4-[2-(5-cyclopropyl-2-pyridinyl)ethynyl]phenyl]propan-2-yl]acetamide
CID 90429558
Piperidin-4-ylmethyl 4-fluoro-4-(((2-(6-phenylpyridin-3-yl)cyclopropyl)amino)methyl) piperidine-1-carboxylate
CID 130453565
Piperidin-4-ylmethyl 4-fluoro-4-(((2-(6-(4-fluorophenyl) pyridin-3-yl)cyclopropyl)amino) methyl)piperidine-1-carboxylate
CID 130453608
Piperidin-4-ylmethyl 4-fluoro-4-(((2-(6-(3-(trifluoro-methyl)phenyl)pyridin-3-yl) cyclopropyl)amino)methyl) piperidine-1-carboxylate
CID 130453609
US11433053, Example 15
CID 155265679
US11459336, Example 53
CID 155386759

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(1S,2S)-1-benzyl-2-[6-(trifluoromethyl)-3-pyridinyl]cyclopropyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[(1S,2S)-1-benzyl-2-[6-(trifluoromethyl)-3-pyridinyl]cyclopropyl]methyl]carbamate (CID 162414767) is tert-butyl N-[[(1S,2S)-1-benzyl-2-[6-(trifluoromethyl)-3-pyridinyl]cyclopropyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[(1S,2S)-1-benzyl-2-[6-(trifluoromethyl)-3-pyridinyl]cyclopropyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[(1S,2S)-1-benzyl-2-[6-(trifluoromethyl)-3-pyridinyl]cyclopropyl]methyl]carbamate is CC(C)(C)OC(=O)NC[C@]1(Cc2ccccc2)C[C@@H]1c1ccc(C(F)(F)F)nc1.
What is the InChIKey of tert-butyl N-[[(1S,2S)-1-benzyl-2-[6-(trifluoromethyl)-3-pyridinyl]cyclopropyl]methyl]carbamate?
The InChIKey is DSJDCQHTJDQAHN-UTKZUKDTSA-N. The full InChI is InChI=1S/C22H25F3N2O2/c1-20(2,3)29-19(28)27-14-21(11-15-7-5-4-6-8-15)12-17(21)16-9-10-18(26-13-16)22(23,24)25/h4-10,13,17H,11-12,14H2,1-3H3,(H,27,28)/t17-,21+/m1/s1.
What are the key properties of tert-butyl N-[[(1S,2S)-1-benzyl-2-[6-(trifluoromethyl)-3-pyridinyl]cyclopropyl]methyl]carbamate?
tert-butyl N-[[(1S,2S)-1-benzyl-2-[6-(trifluoromethyl)-3-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)-3-pyridinyl]cyclopropyl]methyl]carbamate is sourced from PubChem (CID 162414767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).