tert-butyl 4-[[5-chloro-6-(3-fluorophenyl)-3-pyridinyl]carbamoyl-methylamino]piperidine-1-carboxylate

C23H28ClFN4O3 — CID 20829983

IUPACtert-butyl 4-[[5-chloro-6-(3-fluorophenyl)-3-pyridinyl]carbamoyl-methylamino]piperidine-1-carboxylate
SMILESCN(C(=O)Nc1cnc(-c2cccc(F)c2)c(Cl)c1)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C23H28ClFN4O3/c1-23(2,3)32-22(31)29-10-8-18(9-11-29)28(4)21(30)27-17-13-19(24)20(26-14-17)15-6-5-7-16(25)12-15/h5-7,12-14,18H,8-11H2,1-4H3,(H,27,30)
InChIKeyPNKPAJYWMPNXTD-UHFFFAOYSA-N
MW462.95 g/mol
LogP5.40
Rot. Bonds3

About tert-butyl 4-[[5-chloro-6-(3-fluorophenyl)-3-pyridinyl]carbamoyl-methylamino]piperidine-1-carboxylate

tert-butyl 4-[[5-chloro-6-(3-fluorophenyl)-3-pyridinyl]carbamoyl-methylamino]piperidine-1-carboxylate (PubChem CID 20829983) has the molecular formula C23H28ClFN4O3 and a molecular weight of 462.95 g/mol. Its IUPAC name is tert-butyl 4-[[5-chloro-6-(3-fluorophenyl)-3-pyridinyl]carbamoyl-methylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[5-chloro-6-(3-fluorophenyl)-3-pyridinyl]carbamoyl-methylamino]piperidine-1-carboxylate
PubChem CID20829983
Molecular FormulaC23H28ClFN4O3
Molecular Weight462.95 g/mol
Exact Mass462.18
IUPAC Nametert-butyl 4-[[5-chloro-6-(3-fluorophenyl)-3-pyridinyl]carbamoyl-methylamino]piperidine-1-carboxylate
SMILESCN(C(=O)Nc1cnc(-c2cccc(F)c2)c(Cl)c1)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C23H28ClFN4O3/c1-23(2,3)32-22(31)29-10-8-18(9-11-29)28(4)21(30)27-17-13-19(24)20(26-14-17)15-6-5-7-16(25)12-15/h5-7,12-14,18H,8-11H2,1-4H3,(H,27,30)
InChIKeyPNKPAJYWMPNXTD-UHFFFAOYSA-N
XLogP5.40
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.95
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[5-chloro-6-(3-fluorophenyl)-3-pyridinyl]carbamoyl-methylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[5-chloro-6-(3-fluorophenyl)-3-pyridinyl]carbamoyl-methylamino]piperidine-1-carboxylate (CID 20829983) is tert-butyl 4-[[5-chloro-6-(3-fluorophenyl)-3-pyridinyl]carbamoyl-methylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[5-chloro-6-(3-fluorophenyl)-3-pyridinyl]carbamoyl-methylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[5-chloro-6-(3-fluorophenyl)-3-pyridinyl]carbamoyl-methylamino]piperidine-1-carboxylate is CN(C(=O)Nc1cnc(-c2cccc(F)c2)c(Cl)c1)C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[[5-chloro-6-(3-fluorophenyl)-3-pyridinyl]carbamoyl-methylamino]piperidine-1-carboxylate?
The InChIKey is PNKPAJYWMPNXTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClFN4O3/c1-23(2,3)32-22(31)29-10-8-18(9-11-29)28(4)21(30)27-17-13-19(24)20(26-14-17)15-6-5-7-16(25)12-15/h5-7,12-14,18H,8-11H2,1-4H3,(H,27,30).
What are the key properties of tert-butyl 4-[[5-chloro-6-(3-fluorophenyl)-3-pyridinyl]carbamoyl-methylamino]piperidine-1-carboxylate?
tert-butyl 4-[[5-chloro-6-(3-fluorophenyl)-3-pyridinyl]carbamoyl-methylamino]piperidine-1-carboxylate has a molecular weight of 462.95 g/mol, XLogP of 5.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[5-chloro-6-(3-fluorophenyl)-3-pyridinyl]carbamoyl-methylamino]piperidine-1-carboxylate is sourced from PubChem (CID 20829983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).