tert-butyl 5,6-bis(4-chlorophenyl)-3-[[(1R,2R)-2-hydroxycyclohexyl]carbamoyl]pyrazine-2-carboxylate

C28H29Cl2N3O4 — CID 11444117

IUPACtert-butyl 5,6-bis(4-chlorophenyl)-3-[[(1R,2R)-2-hydroxycyclohexyl]carbamoyl]pyrazine-2-carboxylate
SMILESCC(C)(C)OC(=O)c1nc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)nc1C(=O)N[C@@H]1CCCC[C@H]1O
InChIInChI=1S/C28H29Cl2N3O4/c1-28(2,3)37-27(36)25-24(26(35)31-20-6-4-5-7-21(20)34)32-22(16-8-12-18(29)13-9-16)23(33-25)17-10-14-19(30)15-11-17/h8-15,20-21,34H,4-7H2,1-3H3,(H,31,35)/t20-,21-/m1/s1
InChIKeyYOFOZVWHGYZXLH-NHCUHLMSSA-N
MW542.46 g/mol
LogP6.11
Rot. Bonds5

About tert-butyl 5,6-bis(4-chlorophenyl)-3-[[(1R,2R)-2-hydroxycyclohexyl]carbamoyl]pyrazine-2-carboxylate

tert-butyl 5,6-bis(4-chlorophenyl)-3-[[(1R,2R)-2-hydroxycyclohexyl]carbamoyl]pyrazine-2-carboxylate (PubChem CID 11444117) has the molecular formula C28H29Cl2N3O4 and a molecular weight of 542.46 g/mol. Its IUPAC name is tert-butyl 5,6-bis(4-chlorophenyl)-3-[[(1R,2R)-2-hydroxycyclohexyl]carbamoyl]pyrazine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5,6-bis(4-chlorophenyl)-3-[[(1R,2R)-2-hydroxycyclohexyl]carbamoyl]pyrazine-2-carboxylate
PubChem CID11444117
Molecular FormulaC28H29Cl2N3O4
Molecular Weight542.46 g/mol
Exact Mass541.15
IUPAC Nametert-butyl 5,6-bis(4-chlorophenyl)-3-[[(1R,2R)-2-hydroxycyclohexyl]carbamoyl]pyrazine-2-carboxylate
SMILESCC(C)(C)OC(=O)c1nc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)nc1C(=O)N[C@@H]1CCCC[C@H]1O
InChIInChI=1S/C28H29Cl2N3O4/c1-28(2,3)37-27(36)25-24(26(35)31-20-6-4-5-7-21(20)34)32-22(16-8-12-18(29)13-9-16)23(33-25)17-10-14-19(30)15-11-17/h8-15,20-21,34H,4-7H2,1-3H3,(H,31,35)/t20-,21-/m1/s1
InChIKeyYOFOZVWHGYZXLH-NHCUHLMSSA-N
XLogP6.11
TPSA101.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.46
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5,6-bis(4-chlorophenyl)-3-[[(1R,2R)-2-hydroxycyclohexyl]carbamoyl]pyrazine-2-carboxylate?
The IUPAC name of tert-butyl 5,6-bis(4-chlorophenyl)-3-[[(1R,2R)-2-hydroxycyclohexyl]carbamoyl]pyrazine-2-carboxylate (CID 11444117) is tert-butyl 5,6-bis(4-chlorophenyl)-3-[[(1R,2R)-2-hydroxycyclohexyl]carbamoyl]pyrazine-2-carboxylate.
What is the SMILES notation for tert-butyl 5,6-bis(4-chlorophenyl)-3-[[(1R,2R)-2-hydroxycyclohexyl]carbamoyl]pyrazine-2-carboxylate?
The canonical SMILES for tert-butyl 5,6-bis(4-chlorophenyl)-3-[[(1R,2R)-2-hydroxycyclohexyl]carbamoyl]pyrazine-2-carboxylate is CC(C)(C)OC(=O)c1nc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)nc1C(=O)N[C@@H]1CCCC[C@H]1O.
What is the InChIKey of tert-butyl 5,6-bis(4-chlorophenyl)-3-[[(1R,2R)-2-hydroxycyclohexyl]carbamoyl]pyrazine-2-carboxylate?
The InChIKey is YOFOZVWHGYZXLH-NHCUHLMSSA-N. The full InChI is InChI=1S/C28H29Cl2N3O4/c1-28(2,3)37-27(36)25-24(26(35)31-20-6-4-5-7-21(20)34)32-22(16-8-12-18(29)13-9-16)23(33-25)17-10-14-19(30)15-11-17/h8-15,20-21,34H,4-7H2,1-3H3,(H,31,35)/t20-,21-/m1/s1.
What are the key properties of tert-butyl 5,6-bis(4-chlorophenyl)-3-[[(1R,2R)-2-hydroxycyclohexyl]carbamoyl]pyrazine-2-carboxylate?
tert-butyl 5,6-bis(4-chlorophenyl)-3-[[(1R,2R)-2-hydroxycyclohexyl]carbamoyl]pyrazine-2-carboxylate has a molecular weight of 542.46 g/mol, XLogP of 6.11, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5,6-bis(4-chlorophenyl)-3-[[(1R,2R)-2-hydroxycyclohexyl]carbamoyl]pyrazine-2-carboxylate is sourced from PubChem (CID 11444117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).