tert-butyl 4-[1-[4-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]phenyl]piperidin-4-yl]piperazine-1-carboxylate

C34H44ClN5O4 — CID 134414517

IUPACtert-butyl 4-[1-[4-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]phenyl]piperidin-4-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C2CCN(c3ccc(C(=O)NC4CCC(Oc5ccc(C#N)c(Cl)c5)CC4)cc3)CC2)CC1
InChIInChI=1S/C34H44ClN5O4/c1-34(2,3)44-33(42)40-20-18-39(19-21-40)28-14-16-38(17-15-28)27-9-4-24(5-10-27)32(41)37-26-7-12-29(13-8-26)43-30-11-6-25(23-36)31(35)22-30/h4-6,9-11,22,26,28-29H,7-8,12-21H2,1-3H3,(H,37,41)
InChIKeyVQLWWEWJVQKPCD-UHFFFAOYSA-N
MW622.21 g/mol
LogP5.85
Rot. Bonds6

About tert-butyl 4-[1-[4-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]phenyl]piperidin-4-yl]piperazine-1-carboxylate

tert-butyl 4-[1-[4-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]phenyl]piperidin-4-yl]piperazine-1-carboxylate (PubChem CID 134414517) has the molecular formula C34H44ClN5O4 and a molecular weight of 622.21 g/mol. Its IUPAC name is tert-butyl 4-[1-[4-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]phenyl]piperidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-[4-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]phenyl]piperidin-4-yl]piperazine-1-carboxylate
PubChem CID134414517
Molecular FormulaC34H44ClN5O4
Molecular Weight622.21 g/mol
Exact Mass621.31
IUPAC Nametert-butyl 4-[1-[4-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]phenyl]piperidin-4-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C2CCN(c3ccc(C(=O)NC4CCC(Oc5ccc(C#N)c(Cl)c5)CC4)cc3)CC2)CC1
InChIInChI=1S/C34H44ClN5O4/c1-34(2,3)44-33(42)40-20-18-39(19-21-40)28-14-16-38(17-15-28)27-9-4-24(5-10-27)32(41)37-26-7-12-29(13-8-26)43-30-11-6-25(23-36)31(35)22-30/h4-6,9-11,22,26,28-29H,7-8,12-21H2,1-3H3,(H,37,41)
InChIKeyVQLWWEWJVQKPCD-UHFFFAOYSA-N
XLogP5.85
TPSA98.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.21
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-[4-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]phenyl]piperidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-[4-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]phenyl]piperidin-4-yl]piperazine-1-carboxylate (CID 134414517) is tert-butyl 4-[1-[4-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]phenyl]piperidin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-[4-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]phenyl]piperidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-[4-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]phenyl]piperidin-4-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C2CCN(c3ccc(C(=O)NC4CCC(Oc5ccc(C#N)c(Cl)c5)CC4)cc3)CC2)CC1.
What is the InChIKey of tert-butyl 4-[1-[4-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]phenyl]piperidin-4-yl]piperazine-1-carboxylate?
The InChIKey is VQLWWEWJVQKPCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44ClN5O4/c1-34(2,3)44-33(42)40-20-18-39(19-21-40)28-14-16-38(17-15-28)27-9-4-24(5-10-27)32(41)37-26-7-12-29(13-8-26)43-30-11-6-25(23-36)31(35)22-30/h4-6,9-11,22,26,28-29H,7-8,12-21H2,1-3H3,(H,37,41).
What are the key properties of tert-butyl 4-[1-[4-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]phenyl]piperidin-4-yl]piperazine-1-carboxylate?
tert-butyl 4-[1-[4-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]phenyl]piperidin-4-yl]piperazine-1-carboxylate has a molecular weight of 622.21 g/mol, XLogP of 5.85, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-[4-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]phenyl]piperidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 134414517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).