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

C30H33ClF3N7O4 — CID 59708536

IUPACtert-butyl (3S)-3-[[3-amino-6-[3-[[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]pyrazine-2-carbonyl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](NC(=O)c2nc(-c3cccc(CNC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c3)cnc2N)C1
InChIInChI=1S/C30H33ClF3N7O4/c1-29(2,3)45-28(44)41-11-5-8-20(16-41)38-26(42)24-25(35)36-15-23(40-24)18-7-4-6-17(12-18)14-37-27(43)39-19-9-10-22(31)21(13-19)30(32,33)34/h4,6-7,9-10,12-13,15,20H,5,8,11,14,16H2,1-3H3,(H2,35,36)(H,38,42)(H2,37,39,43)/t20-/m0/s1
InChIKeyVCQLBFJQIQWOBP-FQEVSTJZSA-N
MW648.09 g/mol
LogP5.85
Rot. Bonds6

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

tert-butyl (3S)-3-[[3-amino-6-[3-[[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]pyrazine-2-carbonyl]amino]piperidine-1-carboxylate (PubChem CID 59708536) has the molecular formula C30H33ClF3N7O4 and a molecular weight of 648.09 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[3-amino-6-[3-[[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]pyrazine-2-carbonyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[3-amino-6-[3-[[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]pyrazine-2-carbonyl]amino]piperidine-1-carboxylate
PubChem CID59708536
Molecular FormulaC30H33ClF3N7O4
Molecular Weight648.09 g/mol
Exact Mass647.22
IUPAC Nametert-butyl (3S)-3-[[3-amino-6-[3-[[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]pyrazine-2-carbonyl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](NC(=O)c2nc(-c3cccc(CNC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c3)cnc2N)C1
InChIInChI=1S/C30H33ClF3N7O4/c1-29(2,3)45-28(44)41-11-5-8-20(16-41)38-26(42)24-25(35)36-15-23(40-24)18-7-4-6-17(12-18)14-37-27(43)39-19-9-10-22(31)21(13-19)30(32,33)34/h4,6-7,9-10,12-13,15,20H,5,8,11,14,16H2,1-3H3,(H2,35,36)(H,38,42)(H2,37,39,43)/t20-/m0/s1
InChIKeyVCQLBFJQIQWOBP-FQEVSTJZSA-N
XLogP5.85
TPSA151.57 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.09
LogP ≤ 55.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[3-amino-6-[3-[[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]pyrazine-2-carbonyl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[[3-amino-6-[3-[[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]pyrazine-2-carbonyl]amino]piperidine-1-carboxylate (CID 59708536) is tert-butyl (3S)-3-[[3-amino-6-[3-[[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]pyrazine-2-carbonyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[[3-amino-6-[3-[[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]pyrazine-2-carbonyl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[[3-amino-6-[3-[[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]pyrazine-2-carbonyl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H](NC(=O)c2nc(-c3cccc(CNC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c3)cnc2N)C1.
What is the InChIKey of tert-butyl (3S)-3-[[3-amino-6-[3-[[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]pyrazine-2-carbonyl]amino]piperidine-1-carboxylate?
The InChIKey is VCQLBFJQIQWOBP-FQEVSTJZSA-N. The full InChI is InChI=1S/C30H33ClF3N7O4/c1-29(2,3)45-28(44)41-11-5-8-20(16-41)38-26(42)24-25(35)36-15-23(40-24)18-7-4-6-17(12-18)14-37-27(43)39-19-9-10-22(31)21(13-19)30(32,33)34/h4,6-7,9-10,12-13,15,20H,5,8,11,14,16H2,1-3H3,(H2,35,36)(H,38,42)(H2,37,39,43)/t20-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[3-amino-6-[3-[[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]pyrazine-2-carbonyl]amino]piperidine-1-carboxylate?
tert-butyl (3S)-3-[[3-amino-6-[3-[[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]pyrazine-2-carbonyl]amino]piperidine-1-carboxylate has a molecular weight of 648.09 g/mol, XLogP of 5.85, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[3-amino-6-[3-[[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]pyrazine-2-carbonyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 59708536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).