tert-butyl 4-[5-tert-butyl-2-[[4-chloro-2-(pyridin-2-ylcarbamoyl)phenyl]carbamoyl]phenoxy]piperidine-1-carboxylate

C33H39ClN4O5 — CID 68532400

IUPACtert-butyl 4-[5-tert-butyl-2-[[4-chloro-2-(pyridin-2-ylcarbamoyl)phenyl]carbamoyl]phenoxy]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2cc(C(C)(C)C)ccc2C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccccn2)CC1
InChIInChI=1S/C33H39ClN4O5/c1-32(2,3)21-10-12-24(27(19-21)42-23-14-17-38(18-15-23)31(41)43-33(4,5)6)29(39)36-26-13-11-22(34)20-25(26)30(40)37-28-9-7-8-16-35-28/h7-13,16,19-20,23H,14-15,17-18H2,1-6H3,(H,36,39)(H,35,37,40)
InChIKeyPWODSCIRCLTTQU-UHFFFAOYSA-N
MW607.15 g/mol
LogP7.32
Rot. Bonds6

About tert-butyl 4-[5-tert-butyl-2-[[4-chloro-2-(pyridin-2-ylcarbamoyl)phenyl]carbamoyl]phenoxy]piperidine-1-carboxylate

tert-butyl 4-[5-tert-butyl-2-[[4-chloro-2-(pyridin-2-ylcarbamoyl)phenyl]carbamoyl]phenoxy]piperidine-1-carboxylate (PubChem CID 68532400) has the molecular formula C33H39ClN4O5 and a molecular weight of 607.15 g/mol. Its IUPAC name is tert-butyl 4-[5-tert-butyl-2-[[4-chloro-2-(pyridin-2-ylcarbamoyl)phenyl]carbamoyl]phenoxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-tert-butyl-2-[[4-chloro-2-(pyridin-2-ylcarbamoyl)phenyl]carbamoyl]phenoxy]piperidine-1-carboxylate
PubChem CID68532400
Molecular FormulaC33H39ClN4O5
Molecular Weight607.15 g/mol
Exact Mass606.26
IUPAC Nametert-butyl 4-[5-tert-butyl-2-[[4-chloro-2-(pyridin-2-ylcarbamoyl)phenyl]carbamoyl]phenoxy]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2cc(C(C)(C)C)ccc2C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccccn2)CC1
InChIInChI=1S/C33H39ClN4O5/c1-32(2,3)21-10-12-24(27(19-21)42-23-14-17-38(18-15-23)31(41)43-33(4,5)6)29(39)36-26-13-11-22(34)20-25(26)30(40)37-28-9-7-8-16-35-28/h7-13,16,19-20,23H,14-15,17-18H2,1-6H3,(H,36,39)(H,35,37,40)
InChIKeyPWODSCIRCLTTQU-UHFFFAOYSA-N
XLogP7.32
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.15
LogP ≤ 57.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[5-tert-butyl-2-[[4-chloro-2-(pyridin-2-ylcarbamoyl)phenyl]carbamoyl]phenoxy]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[5-tert-butyl-2-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]carbamoyl]phenoxy]piperidine-1-carboxylate
CID 68535476
tert-butyl 4-[2-[[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamoyl]-5-phenylmethoxyphenoxy]piperidine-1-carboxylate
CID 68532666
tert-butyl 4-[1-(4-chlorophenyl)-4-(pyridin-2-ylcarbamoyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 46281099
tert-butyl 4-[5-methoxy-2-[[2-[(4-methoxybenzoyl)amino]phenyl]carbamoyl]phenoxy]piperidine-1-carboxylate
CID 91306872
tert-butyl 4-[[4-[[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamoyl]phenyl]methyl]piperazine-1-carboxylate
CID 20747516
tert-butyl 4-[2-[(5-chloro-2-formylphenyl)carbamoyl]-5-morpholin-4-ylphenoxy]piperidine-1-carboxylate
CID 89099103
tert-butyl 4-[4-[(4-chlorophenyl)sulfonylamino]naphthalen-1-yl]oxypiperidine-1-carboxylate
CID 91227843
tert-butyl 4-[2-[4-amino-3-[(4-methoxybenzoyl)amino]pyridine-2-carbonyl]-5-tert-butylphenoxy]piperidine-1-carboxylate
CID 68549529
tert-butyl 4-[[(2,5-dichlorobenzoyl)amino]carbamoyl]piperidine-1-carboxylate
CID 9375528
tert-butyl 4-[2,6-difluoro-4-[[3-(pyridine-2-carbonylamino)-2-pyridinyl]amino]phenoxy]piperidine-1-carboxylate
CID 70949307
tert-butyl 4-[2-[(4-chloro-2-fluorophenyl)methyl]phenoxy]piperidine-1-carboxylate
CID 167388812
tert-butyl 4-[[6-[(4-chloro-2-fluorobenzoyl)amino]-2-pyridinyl]methyl]piperidine-1-carboxylate
CID 156741888

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-tert-butyl-2-[[4-chloro-2-(pyridin-2-ylcarbamoyl)phenyl]carbamoyl]phenoxy]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-tert-butyl-2-[[4-chloro-2-(pyridin-2-ylcarbamoyl)phenyl]carbamoyl]phenoxy]piperidine-1-carboxylate (CID 68532400) is tert-butyl 4-[5-tert-butyl-2-[[4-chloro-2-(pyridin-2-ylcarbamoyl)phenyl]carbamoyl]phenoxy]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-tert-butyl-2-[[4-chloro-2-(pyridin-2-ylcarbamoyl)phenyl]carbamoyl]phenoxy]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-tert-butyl-2-[[4-chloro-2-(pyridin-2-ylcarbamoyl)phenyl]carbamoyl]phenoxy]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Oc2cc(C(C)(C)C)ccc2C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccccn2)CC1.
What is the InChIKey of tert-butyl 4-[5-tert-butyl-2-[[4-chloro-2-(pyridin-2-ylcarbamoyl)phenyl]carbamoyl]phenoxy]piperidine-1-carboxylate?
The InChIKey is PWODSCIRCLTTQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39ClN4O5/c1-32(2,3)21-10-12-24(27(19-21)42-23-14-17-38(18-15-23)31(41)43-33(4,5)6)29(39)36-26-13-11-22(34)20-25(26)30(40)37-28-9-7-8-16-35-28/h7-13,16,19-20,23H,14-15,17-18H2,1-6H3,(H,36,39)(H,35,37,40).
What are the key properties of tert-butyl 4-[5-tert-butyl-2-[[4-chloro-2-(pyridin-2-ylcarbamoyl)phenyl]carbamoyl]phenoxy]piperidine-1-carboxylate?
tert-butyl 4-[5-tert-butyl-2-[[4-chloro-2-(pyridin-2-ylcarbamoyl)phenyl]carbamoyl]phenoxy]piperidine-1-carboxylate has a molecular weight of 607.15 g/mol, XLogP of 7.32, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-tert-butyl-2-[[4-chloro-2-(pyridin-2-ylcarbamoyl)phenyl]carbamoyl]phenoxy]piperidine-1-carboxylate is sourced from PubChem (CID 68532400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).