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

C23H27ClF2N4O3 — CID 20829982

IUPACtert-butyl 4-[[5-chloro-6-(3,5-difluorophenyl)-3-pyridinyl]carbamoyl-methylamino]piperidine-1-carboxylate
SMILESCN(C(=O)Nc1cnc(-c2cc(F)cc(F)c2)c(Cl)c1)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C23H27ClF2N4O3/c1-23(2,3)33-22(32)30-7-5-18(6-8-30)29(4)21(31)28-17-12-19(24)20(27-13-17)14-9-15(25)11-16(26)10-14/h9-13,18H,5-8H2,1-4H3,(H,28,31)
InChIKeyVPNWDGGMLZEXMI-UHFFFAOYSA-N
MW480.94 g/mol
LogP5.54
Rot. Bonds3

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

tert-butyl 4-[[5-chloro-6-(3,5-difluorophenyl)-3-pyridinyl]carbamoyl-methylamino]piperidine-1-carboxylate (PubChem CID 20829982) has the molecular formula C23H27ClF2N4O3 and a molecular weight of 480.94 g/mol. Its IUPAC name is tert-butyl 4-[[5-chloro-6-(3,5-difluorophenyl)-3-pyridinyl]carbamoyl-methylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[5-chloro-6-(3,5-difluorophenyl)-3-pyridinyl]carbamoyl-methylamino]piperidine-1-carboxylate
PubChem CID20829982
Molecular FormulaC23H27ClF2N4O3
Molecular Weight480.94 g/mol
Exact Mass480.17
IUPAC Nametert-butyl 4-[[5-chloro-6-(3,5-difluorophenyl)-3-pyridinyl]carbamoyl-methylamino]piperidine-1-carboxylate
SMILESCN(C(=O)Nc1cnc(-c2cc(F)cc(F)c2)c(Cl)c1)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C23H27ClF2N4O3/c1-23(2,3)33-22(32)30-7-5-18(6-8-30)29(4)21(31)28-17-12-19(24)20(27-13-17)14-9-15(25)11-16(26)10-14/h9-13,18H,5-8H2,1-4H3,(H,28,31)
InChIKeyVPNWDGGMLZEXMI-UHFFFAOYSA-N
XLogP5.54
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.94
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 4-[[5-chloro-6-(3,5-difluorophenyl)-3-pyridinyl]carbamoyl-methylamino]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[5-chloro-6-(3,5-difluorophenyl)-3-pyridinyl]carbamoyl-methylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[5-chloro-6-(3,5-difluorophenyl)-3-pyridinyl]carbamoyl-methylamino]piperidine-1-carboxylate (CID 20829982) is tert-butyl 4-[[5-chloro-6-(3,5-difluorophenyl)-3-pyridinyl]carbamoyl-methylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[5-chloro-6-(3,5-difluorophenyl)-3-pyridinyl]carbamoyl-methylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[5-chloro-6-(3,5-difluorophenyl)-3-pyridinyl]carbamoyl-methylamino]piperidine-1-carboxylate is CN(C(=O)Nc1cnc(-c2cc(F)cc(F)c2)c(Cl)c1)C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[[5-chloro-6-(3,5-difluorophenyl)-3-pyridinyl]carbamoyl-methylamino]piperidine-1-carboxylate?
The InChIKey is VPNWDGGMLZEXMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClF2N4O3/c1-23(2,3)33-22(32)30-7-5-18(6-8-30)29(4)21(31)28-17-12-19(24)20(27-13-17)14-9-15(25)11-16(26)10-14/h9-13,18H,5-8H2,1-4H3,(H,28,31).
What are the key properties of tert-butyl 4-[[5-chloro-6-(3,5-difluorophenyl)-3-pyridinyl]carbamoyl-methylamino]piperidine-1-carboxylate?
tert-butyl 4-[[5-chloro-6-(3,5-difluorophenyl)-3-pyridinyl]carbamoyl-methylamino]piperidine-1-carboxylate has a molecular weight of 480.94 g/mol, XLogP of 5.54, 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-(3,5-difluorophenyl)-3-pyridinyl]carbamoyl-methylamino]piperidine-1-carboxylate is sourced from PubChem (CID 20829982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).