tert-butyl 4-[3-amino-6-[3-[[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]pyrazine-2-carbonyl]piperazine-1-carboxylate

C29H31ClF3N7O4 — CID 59708631

IUPACtert-butyl 4-[3-amino-6-[3-[[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]pyrazine-2-carbonyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2nc(-c3cccc(CNC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c3)cnc2N)CC1
InChIInChI=1S/C29H31ClF3N7O4/c1-28(2,3)44-27(43)40-11-9-39(10-12-40)25(41)23-24(34)35-16-22(38-23)18-6-4-5-17(13-18)15-36-26(42)37-19-7-8-21(30)20(14-19)29(31,32)33/h4-8,13-14,16H,9-12,15H2,1-3H3,(H2,34,35)(H2,36,37,42)
InChIKeyPOFRRXNYUBTHGS-UHFFFAOYSA-N
MW634.06 g/mol
LogP5.41
Rot. Bonds5

About tert-butyl 4-[3-amino-6-[3-[[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]pyrazine-2-carbonyl]piperazine-1-carboxylate

tert-butyl 4-[3-amino-6-[3-[[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]pyrazine-2-carbonyl]piperazine-1-carboxylate (PubChem CID 59708631) has the molecular formula C29H31ClF3N7O4 and a molecular weight of 634.06 g/mol. Its IUPAC name is tert-butyl 4-[3-amino-6-[3-[[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]pyrazine-2-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-amino-6-[3-[[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]pyrazine-2-carbonyl]piperazine-1-carboxylate
PubChem CID59708631
Molecular FormulaC29H31ClF3N7O4
Molecular Weight634.06 g/mol
Exact Mass633.21
IUPAC Nametert-butyl 4-[3-amino-6-[3-[[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]pyrazine-2-carbonyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2nc(-c3cccc(CNC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c3)cnc2N)CC1
InChIInChI=1S/C29H31ClF3N7O4/c1-28(2,3)44-27(43)40-11-9-39(10-12-40)25(41)23-24(34)35-16-22(38-23)18-6-4-5-17(13-18)15-36-26(42)37-19-7-8-21(30)20(14-19)29(31,32)33/h4-8,13-14,16H,9-12,15H2,1-3H3,(H2,34,35)(H2,36,37,42)
InChIKeyPOFRRXNYUBTHGS-UHFFFAOYSA-N
XLogP5.41
TPSA142.78 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.06
LogP ≤ 55.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-amino-6-[3-[[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]pyrazine-2-carbonyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-amino-6-[3-[[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]pyrazine-2-carbonyl]piperazine-1-carboxylate (CID 59708631) is tert-butyl 4-[3-amino-6-[3-[[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]pyrazine-2-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-amino-6-[3-[[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]pyrazine-2-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-amino-6-[3-[[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]pyrazine-2-carbonyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)c2nc(-c3cccc(CNC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c3)cnc2N)CC1.
What is the InChIKey of tert-butyl 4-[3-amino-6-[3-[[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]pyrazine-2-carbonyl]piperazine-1-carboxylate?
The InChIKey is POFRRXNYUBTHGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClF3N7O4/c1-28(2,3)44-27(43)40-11-9-39(10-12-40)25(41)23-24(34)35-16-22(38-23)18-6-4-5-17(13-18)15-36-26(42)37-19-7-8-21(30)20(14-19)29(31,32)33/h4-8,13-14,16H,9-12,15H2,1-3H3,(H2,34,35)(H2,36,37,42).
What are the key properties of tert-butyl 4-[3-amino-6-[3-[[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]pyrazine-2-carbonyl]piperazine-1-carboxylate?
tert-butyl 4-[3-amino-6-[3-[[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]pyrazine-2-carbonyl]piperazine-1-carboxylate has a molecular weight of 634.06 g/mol, XLogP of 5.41, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-amino-6-[3-[[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]pyrazine-2-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 59708631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).