tert-butyl 3-[[3,5-dichloro-4-(3-fluoro-5-propan-2-ylphenoxy)phenyl]carbamoylamino]piperidine-1-carboxylate

C26H32Cl2FN3O4 — CID 155781882

IUPACtert-butyl 3-[[3,5-dichloro-4-(3-fluoro-5-propan-2-ylphenoxy)phenyl]carbamoylamino]piperidine-1-carboxylate
SMILESCC(C)c1cc(F)cc(Oc2c(Cl)cc(NC(=O)NC3CCCN(C(=O)OC(C)(C)C)C3)cc2Cl)c1
InChIInChI=1S/C26H32Cl2FN3O4/c1-15(2)16-9-17(29)11-20(10-16)35-23-21(27)12-19(13-22(23)28)31-24(33)30-18-7-6-8-32(14-18)25(34)36-26(3,4)5/h9-13,15,18H,6-8,14H2,1-5H3,(H2,30,31,33)
InChIKeyKDOQWWPDNKNYEQ-UHFFFAOYSA-N
MW540.46 g/mol
LogP7.57
Rot. Bonds5

About tert-butyl 3-[[3,5-dichloro-4-(3-fluoro-5-propan-2-ylphenoxy)phenyl]carbamoylamino]piperidine-1-carboxylate

tert-butyl 3-[[3,5-dichloro-4-(3-fluoro-5-propan-2-ylphenoxy)phenyl]carbamoylamino]piperidine-1-carboxylate (PubChem CID 155781882) has the molecular formula C26H32Cl2FN3O4 and a molecular weight of 540.46 g/mol. Its IUPAC name is tert-butyl 3-[[3,5-dichloro-4-(3-fluoro-5-propan-2-ylphenoxy)phenyl]carbamoylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[3,5-dichloro-4-(3-fluoro-5-propan-2-ylphenoxy)phenyl]carbamoylamino]piperidine-1-carboxylate
PubChem CID155781882
Molecular FormulaC26H32Cl2FN3O4
Molecular Weight540.46 g/mol
Exact Mass539.18
IUPAC Nametert-butyl 3-[[3,5-dichloro-4-(3-fluoro-5-propan-2-ylphenoxy)phenyl]carbamoylamino]piperidine-1-carboxylate
SMILESCC(C)c1cc(F)cc(Oc2c(Cl)cc(NC(=O)NC3CCCN(C(=O)OC(C)(C)C)C3)cc2Cl)c1
InChIInChI=1S/C26H32Cl2FN3O4/c1-15(2)16-9-17(29)11-20(10-16)35-23-21(27)12-19(13-22(23)28)31-24(33)30-18-7-6-8-32(14-18)25(34)36-26(3,4)5/h9-13,15,18H,6-8,14H2,1-5H3,(H2,30,31,33)
InChIKeyKDOQWWPDNKNYEQ-UHFFFAOYSA-N
XLogP7.57
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.46
LogP ≤ 57.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl 3-[[3,5-dichloro-4-(3-fluoro-5-propan-2-ylphenoxy)phenyl]carbamoylamino]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 3-(3,5-difluoroanilino)piperidine-1-carboxylate
CID 103625864
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CID 67066787
tert-butyl 3-(3,4-dichloroanilino)piperidine-1-carboxylate
CID 103648711
tert-butyl (3R)-3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]piperidine-1-carboxylate
CID 175746278
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CID 103783496
tert-butyl 3-[[3-(4-chloro-3-fluorophenyl)-2-oxopropanoyl]amino]piperidine-1-carboxylate
CID 161470649
tert-butyl 3-[(2,4-dichlorophenyl)methylamino]piperidine-1-carboxylate
CID 107241465
tert-butyl (3R)-3-(1-phenylethylamino)piperidine-1-carboxylate
CID 174899378
tert-butyl 3-[1-(3-fluorophenyl)ethylamino]pyrrolidine-1-carboxylate
CID 103711103
tert-butyl 3-[(4,5-diamino-2-fluorobenzoyl)amino]piperidine-1-carboxylate
CID 166815279
tert-butyl 3-[(3-chloro-4-fluorophenyl)carbamoyl]piperidine-1-carboxylate
CID 84555141
tert-butyl (3S)-3-[(2-bromo-1,3-thiazol-4-yl)carbamoylamino]piperidine-1-carboxylate
CID 146365936

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[3,5-dichloro-4-(3-fluoro-5-propan-2-ylphenoxy)phenyl]carbamoylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[3,5-dichloro-4-(3-fluoro-5-propan-2-ylphenoxy)phenyl]carbamoylamino]piperidine-1-carboxylate (CID 155781882) is tert-butyl 3-[[3,5-dichloro-4-(3-fluoro-5-propan-2-ylphenoxy)phenyl]carbamoylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[3,5-dichloro-4-(3-fluoro-5-propan-2-ylphenoxy)phenyl]carbamoylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[3,5-dichloro-4-(3-fluoro-5-propan-2-ylphenoxy)phenyl]carbamoylamino]piperidine-1-carboxylate is CC(C)c1cc(F)cc(Oc2c(Cl)cc(NC(=O)NC3CCCN(C(=O)OC(C)(C)C)C3)cc2Cl)c1.
What is the InChIKey of tert-butyl 3-[[3,5-dichloro-4-(3-fluoro-5-propan-2-ylphenoxy)phenyl]carbamoylamino]piperidine-1-carboxylate?
The InChIKey is KDOQWWPDNKNYEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32Cl2FN3O4/c1-15(2)16-9-17(29)11-20(10-16)35-23-21(27)12-19(13-22(23)28)31-24(33)30-18-7-6-8-32(14-18)25(34)36-26(3,4)5/h9-13,15,18H,6-8,14H2,1-5H3,(H2,30,31,33).
What are the key properties of tert-butyl 3-[[3,5-dichloro-4-(3-fluoro-5-propan-2-ylphenoxy)phenyl]carbamoylamino]piperidine-1-carboxylate?
tert-butyl 3-[[3,5-dichloro-4-(3-fluoro-5-propan-2-ylphenoxy)phenyl]carbamoylamino]piperidine-1-carboxylate has a molecular weight of 540.46 g/mol, XLogP of 7.57, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[3,5-dichloro-4-(3-fluoro-5-propan-2-ylphenoxy)phenyl]carbamoylamino]piperidine-1-carboxylate is sourced from PubChem (CID 155781882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).