tert-butyl 4-[[3-chloro-4-(3-fluorophenyl)phenyl]carbamoyl-methylamino]piperidine-1-carboxylate

C24H29ClFN3O3 — CID 20782519

IUPACtert-butyl 4-[[3-chloro-4-(3-fluorophenyl)phenyl]carbamoyl-methylamino]piperidine-1-carboxylate
SMILESCN(C(=O)Nc1ccc(-c2cccc(F)c2)c(Cl)c1)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C24H29ClFN3O3/c1-24(2,3)32-23(31)29-12-10-19(11-13-29)28(4)22(30)27-18-8-9-20(21(25)15-18)16-6-5-7-17(26)14-16/h5-9,14-15,19H,10-13H2,1-4H3,(H,27,30)
InChIKeyOYLMBOQAAXVUAN-UHFFFAOYSA-N
MW461.97 g/mol
LogP6.01
Rot. Bonds3

About tert-butyl 4-[[3-chloro-4-(3-fluorophenyl)phenyl]carbamoyl-methylamino]piperidine-1-carboxylate

tert-butyl 4-[[3-chloro-4-(3-fluorophenyl)phenyl]carbamoyl-methylamino]piperidine-1-carboxylate (PubChem CID 20782519) has the molecular formula C24H29ClFN3O3 and a molecular weight of 461.97 g/mol. Its IUPAC name is tert-butyl 4-[[3-chloro-4-(3-fluorophenyl)phenyl]carbamoyl-methylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[3-chloro-4-(3-fluorophenyl)phenyl]carbamoyl-methylamino]piperidine-1-carboxylate
PubChem CID20782519
Molecular FormulaC24H29ClFN3O3
Molecular Weight461.97 g/mol
Exact Mass461.19
IUPAC Nametert-butyl 4-[[3-chloro-4-(3-fluorophenyl)phenyl]carbamoyl-methylamino]piperidine-1-carboxylate
SMILESCN(C(=O)Nc1ccc(-c2cccc(F)c2)c(Cl)c1)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C24H29ClFN3O3/c1-24(2,3)32-23(31)29-12-10-19(11-13-29)28(4)22(30)27-18-8-9-20(21(25)15-18)16-6-5-7-17(26)14-16/h5-9,14-15,19H,10-13H2,1-4H3,(H,27,30)
InChIKeyOYLMBOQAAXVUAN-UHFFFAOYSA-N
XLogP6.01
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.97
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[3-chloro-4-(3-fluorophenyl)phenyl]carbamoyl-methylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[3-chloro-4-(3-fluorophenyl)phenyl]carbamoyl-methylamino]piperidine-1-carboxylate (CID 20782519) is tert-butyl 4-[[3-chloro-4-(3-fluorophenyl)phenyl]carbamoyl-methylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[3-chloro-4-(3-fluorophenyl)phenyl]carbamoyl-methylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[3-chloro-4-(3-fluorophenyl)phenyl]carbamoyl-methylamino]piperidine-1-carboxylate is CN(C(=O)Nc1ccc(-c2cccc(F)c2)c(Cl)c1)C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[[3-chloro-4-(3-fluorophenyl)phenyl]carbamoyl-methylamino]piperidine-1-carboxylate?
The InChIKey is OYLMBOQAAXVUAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClFN3O3/c1-24(2,3)32-23(31)29-12-10-19(11-13-29)28(4)22(30)27-18-8-9-20(21(25)15-18)16-6-5-7-17(26)14-16/h5-9,14-15,19H,10-13H2,1-4H3,(H,27,30).
What are the key properties of tert-butyl 4-[[3-chloro-4-(3-fluorophenyl)phenyl]carbamoyl-methylamino]piperidine-1-carboxylate?
tert-butyl 4-[[3-chloro-4-(3-fluorophenyl)phenyl]carbamoyl-methylamino]piperidine-1-carboxylate has a molecular weight of 461.97 g/mol, XLogP of 6.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[3-chloro-4-(3-fluorophenyl)phenyl]carbamoyl-methylamino]piperidine-1-carboxylate is sourced from PubChem (CID 20782519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).