tert-butyl (3S)-3-[carbamoyl-[6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]amino]piperidine-1-carboxylate

C22H26F3N5O3 — CID 150361951

IUPACtert-butyl (3S)-3-[carbamoyl-[6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](N(C(N)=O)c2cncc(-c3ccc(C(F)(F)F)cc3)n2)C1
InChIInChI=1S/C22H26F3N5O3/c1-21(2,3)33-20(32)29-10-4-5-16(13-29)30(19(26)31)18-12-27-11-17(28-18)14-6-8-15(9-7-14)22(23,24)25/h6-9,11-12,16H,4-5,10,13H2,1-3H3,(H2,26,31)/t16-/m0/s1
InChIKeyGVWWTKUSKOCDGX-INIZCTEOSA-N
MW465.48 g/mol
LogP4.45
Rot. Bonds3

About tert-butyl (3S)-3-[carbamoyl-[6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]amino]piperidine-1-carboxylate

tert-butyl (3S)-3-[carbamoyl-[6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 150361951) has the molecular formula C22H26F3N5O3 and a molecular weight of 465.48 g/mol. Its IUPAC name is tert-butyl (3S)-3-[carbamoyl-[6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[carbamoyl-[6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]amino]piperidine-1-carboxylate
PubChem CID150361951
Molecular FormulaC22H26F3N5O3
Molecular Weight465.48 g/mol
Exact Mass465.20
IUPAC Nametert-butyl (3S)-3-[carbamoyl-[6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](N(C(N)=O)c2cncc(-c3ccc(C(F)(F)F)cc3)n2)C1
InChIInChI=1S/C22H26F3N5O3/c1-21(2,3)33-20(32)29-10-4-5-16(13-29)30(19(26)31)18-12-27-11-17(28-18)14-6-8-15(9-7-14)22(23,24)25/h6-9,11-12,16H,4-5,10,13H2,1-3H3,(H2,26,31)/t16-/m0/s1
InChIKeyGVWWTKUSKOCDGX-INIZCTEOSA-N
XLogP4.45
TPSA101.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.48
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (3S)-3-[carbamoyl-[2-(4-hydroxy-3-methylphenyl)-1,3-thiazol-4-yl]amino]piperidine-1-carboxylate
CID 153401141
tert-butyl (3S)-3-[[2-(4-bromo-3-chlorophenyl)-1,3-thiazol-4-yl]-carbamoylamino]piperidine-1-carboxylate
CID 151454834
methyl 3-[carbamoyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyridine-2-carboxylate
CID 175071093
tert-butyl (3S)-3-[[5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methylcarbamoyl]piperidine-1-carboxylate
CID 177213724
tert-butyl (3S)-3-[methyl-[5-(trifluoromethyl)-3-pyridinyl]amino]pyrrolidine-1-carboxylate
CID 99906455
tert-butyl 3-(6-aminopyridazin-3-yl)piperidine-1-carboxylate
CID 172992144
tert-butyl 3-[[5-(trifluoromethyl)-2-pyridinyl]carbamoyl]piperidine-1-carboxylate
CID 58563967
tert-butyl (3S)-3-[(4,6-dimethylpyrimidin-2-yl)-methylamino]piperidine-1-carboxylate
CID 71646723
tert-butyl 3-pyridin-4-ylpiperidine-1-carboxylate
CID 164734560
tert-butyl 3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]amino]piperidine-1-carboxylate
CID 175801079
tert-butyl 3-[[2-amino-4-(trifluoromethyl)benzoyl]-(2-methylpropyl)amino]piperidine-1-carboxylate
CID 59625513
tert-butyl 3-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate
CID 150678956

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[carbamoyl-[6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[carbamoyl-[6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]amino]piperidine-1-carboxylate (CID 150361951) is tert-butyl (3S)-3-[carbamoyl-[6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[carbamoyl-[6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[carbamoyl-[6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H](N(C(N)=O)c2cncc(-c3ccc(C(F)(F)F)cc3)n2)C1.
What is the InChIKey of tert-butyl (3S)-3-[carbamoyl-[6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]amino]piperidine-1-carboxylate?
The InChIKey is GVWWTKUSKOCDGX-INIZCTEOSA-N. The full InChI is InChI=1S/C22H26F3N5O3/c1-21(2,3)33-20(32)29-10-4-5-16(13-29)30(19(26)31)18-12-27-11-17(28-18)14-6-8-15(9-7-14)22(23,24)25/h6-9,11-12,16H,4-5,10,13H2,1-3H3,(H2,26,31)/t16-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[carbamoyl-[6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]amino]piperidine-1-carboxylate?
tert-butyl (3S)-3-[carbamoyl-[6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 465.48 g/mol, XLogP of 4.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[carbamoyl-[6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 150361951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).