tert-butyl N-[[4-[[5-[4-(trifluoromethyl)piperidin-1-yl]pyrazin-2-yl]amino]phenyl]methyl]carbamate

C22H28F3N5O2 — CID 166062430

IUPACtert-butyl N-[[4-[[5-[4-(trifluoromethyl)piperidin-1-yl]pyrazin-2-yl]amino]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(Nc2cnc(N3CCC(C(F)(F)F)CC3)cn2)cc1
InChIInChI=1S/C22H28F3N5O2/c1-21(2,3)32-20(31)28-12-15-4-6-17(7-5-15)29-18-13-27-19(14-26-18)30-10-8-16(9-11-30)22(23,24)25/h4-7,13-14,16H,8-12H2,1-3H3,(H,26,29)(H,28,31)
InChIKeyKOCCDOKCQFASJD-UHFFFAOYSA-N
MW451.49 g/mol
LogP5.02
Rot. Bonds5

About tert-butyl N-[[4-[[5-[4-(trifluoromethyl)piperidin-1-yl]pyrazin-2-yl]amino]phenyl]methyl]carbamate

tert-butyl N-[[4-[[5-[4-(trifluoromethyl)piperidin-1-yl]pyrazin-2-yl]amino]phenyl]methyl]carbamate (PubChem CID 166062430) has the molecular formula C22H28F3N5O2 and a molecular weight of 451.49 g/mol. Its IUPAC name is tert-butyl N-[[4-[[5-[4-(trifluoromethyl)piperidin-1-yl]pyrazin-2-yl]amino]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[[5-[4-(trifluoromethyl)piperidin-1-yl]pyrazin-2-yl]amino]phenyl]methyl]carbamate
PubChem CID166062430
Molecular FormulaC22H28F3N5O2
Molecular Weight451.49 g/mol
Exact Mass451.22
IUPAC Nametert-butyl N-[[4-[[5-[4-(trifluoromethyl)piperidin-1-yl]pyrazin-2-yl]amino]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(Nc2cnc(N3CCC(C(F)(F)F)CC3)cn2)cc1
InChIInChI=1S/C22H28F3N5O2/c1-21(2,3)32-20(31)28-12-15-4-6-17(7-5-15)29-18-13-27-19(14-26-18)30-10-8-16(9-11-30)22(23,24)25/h4-7,13-14,16H,8-12H2,1-3H3,(H,26,29)(H,28,31)
InChIKeyKOCCDOKCQFASJD-UHFFFAOYSA-N
XLogP5.02
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.49
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[[4-[[5-[4-(trifluoromethyl)piperidin-1-yl]pyrazin-2-yl]amino]phenyl]methyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(6-morpholin-4-yl-3-pyridinyl)methyl]carbamate
CID 63787976
tert-butyl 4-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-pyridinyl]piperazine-1-carboxylate
CID 102546803
tert-butyl N-[[6-[(2S)-2-methylpyrrolidin-1-yl]-3-pyridinyl]methyl]carbamate
CID 170765076
tert-butyl N-[[1-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]piperidin-4-yl]methyl]carbamate
CID 175619946
N-[[4-[[5-methyl-6-[4-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]amino]phenyl]methyl]-5-oxopyrrolidine-3-carboxamide
CID 166062185
tert-butyl N-[[4-[7-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]phenyl]methyl]carbamate
CID 172563788
tert-butyl N-[[4-(3-hydroxypropylamino)phenyl]methyl]carbamate
CID 82539735
tert-butyl N-[[4-(bicyclo[2.2.2]octane-1-carbonylamino)phenyl]methyl]carbamate
CID 175843419
tert-butyl N-[6-[4-(4-methylpiperidin-1-yl)anilino]-3-pyridinyl]carbamate
CID 113021092
tert-butyl N-[(1-pyrazin-2-ylpiperidin-4-yl)methyl]carbamate
CID 56965637
tert-butyl N-[(6-pyrazol-1-yl-3-pyridinyl)methyl]carbamate
CID 134193569
ethyl 1-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]piperidine-4-carboxylate
CID 121443369

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[[5-[4-(trifluoromethyl)piperidin-1-yl]pyrazin-2-yl]amino]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-[[5-[4-(trifluoromethyl)piperidin-1-yl]pyrazin-2-yl]amino]phenyl]methyl]carbamate (CID 166062430) is tert-butyl N-[[4-[[5-[4-(trifluoromethyl)piperidin-1-yl]pyrazin-2-yl]amino]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[[5-[4-(trifluoromethyl)piperidin-1-yl]pyrazin-2-yl]amino]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-[[5-[4-(trifluoromethyl)piperidin-1-yl]pyrazin-2-yl]amino]phenyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1ccc(Nc2cnc(N3CCC(C(F)(F)F)CC3)cn2)cc1.
What is the InChIKey of tert-butyl N-[[4-[[5-[4-(trifluoromethyl)piperidin-1-yl]pyrazin-2-yl]amino]phenyl]methyl]carbamate?
The InChIKey is KOCCDOKCQFASJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F3N5O2/c1-21(2,3)32-20(31)28-12-15-4-6-17(7-5-15)29-18-13-27-19(14-26-18)30-10-8-16(9-11-30)22(23,24)25/h4-7,13-14,16H,8-12H2,1-3H3,(H,26,29)(H,28,31).
What are the key properties of tert-butyl N-[[4-[[5-[4-(trifluoromethyl)piperidin-1-yl]pyrazin-2-yl]amino]phenyl]methyl]carbamate?
tert-butyl N-[[4-[[5-[4-(trifluoromethyl)piperidin-1-yl]pyrazin-2-yl]amino]phenyl]methyl]carbamate has a molecular weight of 451.49 g/mol, XLogP of 5.02, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[[5-[4-(trifluoromethyl)piperidin-1-yl]pyrazin-2-yl]amino]phenyl]methyl]carbamate is sourced from PubChem (CID 166062430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).