tert-butyl 4-[[5-(3,5-difluorophenyl)-2-pyridinyl]carbamoyl-methylamino]piperidine-1-carboxylate

C23H28F2N4O3 — CID 20829974

IUPACtert-butyl 4-[[5-(3,5-difluorophenyl)-2-pyridinyl]carbamoyl-methylamino]piperidine-1-carboxylate
SMILESCN(C(=O)Nc1ccc(-c2cc(F)cc(F)c2)cn1)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C23H28F2N4O3/c1-23(2,3)32-22(31)29-9-7-19(8-10-29)28(4)21(30)27-20-6-5-15(14-26-20)16-11-17(24)13-18(25)12-16/h5-6,11-14,19H,7-10H2,1-4H3,(H,26,27,30)
InChIKeyFLGWEJTXELIMGI-UHFFFAOYSA-N
MW446.50 g/mol
LogP4.89
Rot. Bonds3

About tert-butyl 4-[[5-(3,5-difluorophenyl)-2-pyridinyl]carbamoyl-methylamino]piperidine-1-carboxylate

tert-butyl 4-[[5-(3,5-difluorophenyl)-2-pyridinyl]carbamoyl-methylamino]piperidine-1-carboxylate (PubChem CID 20829974) has the molecular formula C23H28F2N4O3 and a molecular weight of 446.50 g/mol. Its IUPAC name is tert-butyl 4-[[5-(3,5-difluorophenyl)-2-pyridinyl]carbamoyl-methylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[5-(3,5-difluorophenyl)-2-pyridinyl]carbamoyl-methylamino]piperidine-1-carboxylate
PubChem CID20829974
Molecular FormulaC23H28F2N4O3
Molecular Weight446.50 g/mol
Exact Mass446.21
IUPAC Nametert-butyl 4-[[5-(3,5-difluorophenyl)-2-pyridinyl]carbamoyl-methylamino]piperidine-1-carboxylate
SMILESCN(C(=O)Nc1ccc(-c2cc(F)cc(F)c2)cn1)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C23H28F2N4O3/c1-23(2,3)32-22(31)29-9-7-19(8-10-29)28(4)21(30)27-20-6-5-15(14-26-20)16-11-17(24)13-18(25)12-16/h5-6,11-14,19H,7-10H2,1-4H3,(H,26,27,30)
InChIKeyFLGWEJTXELIMGI-UHFFFAOYSA-N
XLogP4.89
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 54.89
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-(3,5-difluorophenyl)-2-pyridinyl]carbamoyl-methylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[5-(3,5-difluorophenyl)-2-pyridinyl]carbamoyl-methylamino]piperidine-1-carboxylate (CID 20829974) is tert-butyl 4-[[5-(3,5-difluorophenyl)-2-pyridinyl]carbamoyl-methylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[5-(3,5-difluorophenyl)-2-pyridinyl]carbamoyl-methylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[5-(3,5-difluorophenyl)-2-pyridinyl]carbamoyl-methylamino]piperidine-1-carboxylate is CN(C(=O)Nc1ccc(-c2cc(F)cc(F)c2)cn1)C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[[5-(3,5-difluorophenyl)-2-pyridinyl]carbamoyl-methylamino]piperidine-1-carboxylate?
The InChIKey is FLGWEJTXELIMGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F2N4O3/c1-23(2,3)32-22(31)29-9-7-19(8-10-29)28(4)21(30)27-20-6-5-15(14-26-20)16-11-17(24)13-18(25)12-16/h5-6,11-14,19H,7-10H2,1-4H3,(H,26,27,30).
What are the key properties of tert-butyl 4-[[5-(3,5-difluorophenyl)-2-pyridinyl]carbamoyl-methylamino]piperidine-1-carboxylate?
tert-butyl 4-[[5-(3,5-difluorophenyl)-2-pyridinyl]carbamoyl-methylamino]piperidine-1-carboxylate has a molecular weight of 446.50 g/mol, XLogP of 4.89, 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-(3,5-difluorophenyl)-2-pyridinyl]carbamoyl-methylamino]piperidine-1-carboxylate is sourced from PubChem (CID 20829974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).