tert-butyl 4-[5-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]pyrazin-2-yl]piperazine-1-carboxylate

C27H33ClN6O4 — CID 155218743

IUPACtert-butyl 4-[5-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]pyrazin-2-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cnc(C(=O)NC3CCC(Oc4ccc(C#N)c(Cl)c4)CC3)cn2)CC1
InChIInChI=1S/C27H33ClN6O4/c1-27(2,3)38-26(36)34-12-10-33(11-13-34)24-17-30-23(16-31-24)25(35)32-19-5-8-20(9-6-19)37-21-7-4-18(15-29)22(28)14-21/h4,7,14,16-17,19-20H,5-6,8-13H2,1-3H3,(H,32,35)
InChIKeyKLUXBACRGZGDDG-UHFFFAOYSA-N
MW541.05 g/mol
LogP4.18
Rot. Bonds5

About tert-butyl 4-[5-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]pyrazin-2-yl]piperazine-1-carboxylate

tert-butyl 4-[5-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]pyrazin-2-yl]piperazine-1-carboxylate (PubChem CID 155218743) has the molecular formula C27H33ClN6O4 and a molecular weight of 541.05 g/mol. Its IUPAC name is tert-butyl 4-[5-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]pyrazin-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]pyrazin-2-yl]piperazine-1-carboxylate
PubChem CID155218743
Molecular FormulaC27H33ClN6O4
Molecular Weight541.05 g/mol
Exact Mass540.23
IUPAC Nametert-butyl 4-[5-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]pyrazin-2-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cnc(C(=O)NC3CCC(Oc4ccc(C#N)c(Cl)c4)CC3)cn2)CC1
InChIInChI=1S/C27H33ClN6O4/c1-27(2,3)38-26(36)34-12-10-33(11-13-34)24-17-30-23(16-31-24)25(35)32-19-5-8-20(9-6-19)37-21-7-4-18(15-29)22(28)14-21/h4,7,14,16-17,19-20H,5-6,8-13H2,1-3H3,(H,32,35)
InChIKeyKLUXBACRGZGDDG-UHFFFAOYSA-N
XLogP4.18
TPSA120.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.05
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[5-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]pyrazin-2-yl]piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-5-[(3R)-3-methylpiperazin-1-yl]pyrazine-2-carboxamide
CID 155219015
tert-butyl 4-[[1-[6-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]pyridazin-3-yl]piperidin-4-yl]amino]piperidine-1-carboxylate
CID 155218820
methyl 4-[7-[5-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]pyrazin-2-yl]-2,7-diazaspiro[3.5]nonan-2-yl]piperidine-1-carboxylate
CID 155219555
tert-butyl 7-[6-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]pyridazin-3-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 162786072
5-chloro-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]pyrazine-2-carboxamide
CID 155212260
tert-butyl 3-[6-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]pyridazin-3-yl]oxyazetidine-1-carboxylate
CID 169195150
tert-butyl 4-[1-[4-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]phenyl]piperidin-4-yl]piperazine-1-carboxylate
CID 134414517
N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]pyrazine-2-carboxamide
CID 155218483
N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-(hydroxymethyl)piperidin-1-yl]pyridine-3-carboxamide
CID 134414273
6-tert-butyl-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]pyridine-3-carboxamide
CID 176795444
N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-(4-oxopiperidin-1-yl)pyridazine-3-carboxamide
CID 155212141
N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-5-[(4-methylcyclohexylidene)methyl]pyrazine-2-carboxamide
CID 166980965

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]pyrazin-2-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]pyrazin-2-yl]piperazine-1-carboxylate (CID 155218743) is tert-butyl 4-[5-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]pyrazin-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]pyrazin-2-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]pyrazin-2-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cnc(C(=O)NC3CCC(Oc4ccc(C#N)c(Cl)c4)CC3)cn2)CC1.
What is the InChIKey of tert-butyl 4-[5-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]pyrazin-2-yl]piperazine-1-carboxylate?
The InChIKey is KLUXBACRGZGDDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClN6O4/c1-27(2,3)38-26(36)34-12-10-33(11-13-34)24-17-30-23(16-31-24)25(35)32-19-5-8-20(9-6-19)37-21-7-4-18(15-29)22(28)14-21/h4,7,14,16-17,19-20H,5-6,8-13H2,1-3H3,(H,32,35).
What are the key properties of tert-butyl 4-[5-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]pyrazin-2-yl]piperazine-1-carboxylate?
tert-butyl 4-[5-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]pyrazin-2-yl]piperazine-1-carboxylate has a molecular weight of 541.05 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]pyrazin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 155218743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).