tert-butyl 4-[[1-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]triazol-4-yl]methyl]piperidine-1-carboxylate

C35H43ClN6O4 — CID 170666605

IUPACtert-butyl 4-[[1-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]triazol-4-yl]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Cc2cn(-c3ccc(C(=O)NC4C(C)(C)C(Oc5ccc(C#N)c(Cl)c5)C4(C)C)cc3)nn2)CC1
InChIInChI=1S/C35H43ClN6O4/c1-33(2,3)46-32(44)41-16-14-22(15-17-41)18-25-21-42(40-39-25)26-11-8-23(9-12-26)29(43)38-30-34(4,5)31(35(30,6)7)45-27-13-10-24(20-37)28(36)19-27/h8-13,19,21-22,30-31H,14-18H2,1-7H3,(H,38,43)
InChIKeyIPOYFINBEJDHFE-UHFFFAOYSA-N
MW647.22 g/mol
LogP6.59
Rot. Bonds7

About tert-butyl 4-[[1-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]triazol-4-yl]methyl]piperidine-1-carboxylate

tert-butyl 4-[[1-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]triazol-4-yl]methyl]piperidine-1-carboxylate (PubChem CID 170666605) has the molecular formula C35H43ClN6O4 and a molecular weight of 647.22 g/mol. Its IUPAC name is tert-butyl 4-[[1-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]triazol-4-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[1-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]triazol-4-yl]methyl]piperidine-1-carboxylate
PubChem CID170666605
Molecular FormulaC35H43ClN6O4
Molecular Weight647.22 g/mol
Exact Mass646.30
IUPAC Nametert-butyl 4-[[1-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]triazol-4-yl]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Cc2cn(-c3ccc(C(=O)NC4C(C)(C)C(Oc5ccc(C#N)c(Cl)c5)C4(C)C)cc3)nn2)CC1
InChIInChI=1S/C35H43ClN6O4/c1-33(2,3)46-32(44)41-16-14-22(15-17-41)18-25-21-42(40-39-25)26-11-8-23(9-12-26)29(43)38-30-34(4,5)31(35(30,6)7)45-27-13-10-24(20-37)28(36)19-27/h8-13,19,21-22,30-31H,14-18H2,1-7H3,(H,38,43)
InChIKeyIPOYFINBEJDHFE-UHFFFAOYSA-N
XLogP6.59
TPSA122.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.22
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[[1-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]triazol-4-yl]methyl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[4-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenoxy]piperidin-1-yl]piperidine-1-carboxylate
CID 134413861
tert-butyl 4-[[4-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]piperazin-1-yl]methyl]-4-fluoropiperidine-1-carboxylate
CID 162688902
tert-butyl (4Z)-4-[[6-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]pyridazin-3-yl]methylidene]azepane-1-carboxylate
CID 163732055
tert-butyl 4-[[1-[5-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]-4-[2-(2-methoxyethoxy)ethoxy]-2-pyridinyl]piperidin-4-yl]methyl]piperazine-1-carboxylate
CID 134441020
N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-(2-hydroxyethyl)piperidin-1-yl]pyrimidine-5-carboxamide
CID 134413961
N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-(3-methoxypropyl)triazol-1-yl]benzamide
CID 153467079
2-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-(piperidin-4-ylmethyl)triazol-1-yl]benzamide
CID 162688868
N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-(5-hydroxypentyl)triazol-1-yl]benzamide
CID 140860999
4-[4-(azetidin-3-yl)piperazin-1-yl]-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]benzamide
CID 134414207
tert-butyl 3-[(3-chloro-4-cyanophenoxy)methyl]pyrrolidine-1-carboxylate
CID 24902709
N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-(4-hydroxypiperidin-1-yl)pyrimidine-5-carboxamide
CID 176983003
tert-butyl 4-[1-[4-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]phenyl]piperidin-4-yl]piperazine-1-carboxylate
CID 134414517

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[1-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]triazol-4-yl]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[1-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]triazol-4-yl]methyl]piperidine-1-carboxylate (CID 170666605) is tert-butyl 4-[[1-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]triazol-4-yl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[1-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]triazol-4-yl]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[1-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]triazol-4-yl]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Cc2cn(-c3ccc(C(=O)NC4C(C)(C)C(Oc5ccc(C#N)c(Cl)c5)C4(C)C)cc3)nn2)CC1.
What is the InChIKey of tert-butyl 4-[[1-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]triazol-4-yl]methyl]piperidine-1-carboxylate?
The InChIKey is IPOYFINBEJDHFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43ClN6O4/c1-33(2,3)46-32(44)41-16-14-22(15-17-41)18-25-21-42(40-39-25)26-11-8-23(9-12-26)29(43)38-30-34(4,5)31(35(30,6)7)45-27-13-10-24(20-37)28(36)19-27/h8-13,19,21-22,30-31H,14-18H2,1-7H3,(H,38,43).
What are the key properties of tert-butyl 4-[[1-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]triazol-4-yl]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[1-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]triazol-4-yl]methyl]piperidine-1-carboxylate has a molecular weight of 647.22 g/mol, XLogP of 6.59, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[1-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]triazol-4-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 170666605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).