tert-butyl 3-[2-[[2-benzyl-6-(methylcarbamoyl)pyridine-4-carbonyl]amino]ethyl]-3-fluoropiperidine-1-carboxylate

C27H35FN4O4 — CID 138557125

IUPACtert-butyl 3-[2-[[2-benzyl-6-(methylcarbamoyl)pyridine-4-carbonyl]amino]ethyl]-3-fluoropiperidine-1-carboxylate
SMILESCNC(=O)c1cc(C(=O)NCCC2(F)CCCN(C(=O)OC(C)(C)C)C2)cc(Cc2ccccc2)n1
InChIInChI=1S/C27H35FN4O4/c1-26(2,3)36-25(35)32-14-8-11-27(28,18-32)12-13-30-23(33)20-16-21(15-19-9-6-5-7-10-19)31-22(17-20)24(34)29-4/h5-7,9-10,16-17H,8,11-15,18H2,1-4H3,(H,29,34)(H,30,33)
InChIKeyNBDWBIHHFGNOPI-UHFFFAOYSA-N
MW498.60 g/mol
LogP3.89
Rot. Bonds7

About tert-butyl 3-[2-[[2-benzyl-6-(methylcarbamoyl)pyridine-4-carbonyl]amino]ethyl]-3-fluoropiperidine-1-carboxylate

tert-butyl 3-[2-[[2-benzyl-6-(methylcarbamoyl)pyridine-4-carbonyl]amino]ethyl]-3-fluoropiperidine-1-carboxylate (PubChem CID 138557125) has the molecular formula C27H35FN4O4 and a molecular weight of 498.60 g/mol. Its IUPAC name is tert-butyl 3-[2-[[2-benzyl-6-(methylcarbamoyl)pyridine-4-carbonyl]amino]ethyl]-3-fluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-[[2-benzyl-6-(methylcarbamoyl)pyridine-4-carbonyl]amino]ethyl]-3-fluoropiperidine-1-carboxylate
PubChem CID138557125
Molecular FormulaC27H35FN4O4
Molecular Weight498.60 g/mol
Exact Mass498.26
IUPAC Nametert-butyl 3-[2-[[2-benzyl-6-(methylcarbamoyl)pyridine-4-carbonyl]amino]ethyl]-3-fluoropiperidine-1-carboxylate
SMILESCNC(=O)c1cc(C(=O)NCCC2(F)CCCN(C(=O)OC(C)(C)C)C2)cc(Cc2ccccc2)n1
InChIInChI=1S/C27H35FN4O4/c1-26(2,3)36-25(35)32-14-8-11-27(28,18-32)12-13-30-23(33)20-16-21(15-19-9-6-5-7-10-19)31-22(17-20)24(34)29-4/h5-7,9-10,16-17H,8,11-15,18H2,1-4H3,(H,29,34)(H,30,33)
InChIKeyNBDWBIHHFGNOPI-UHFFFAOYSA-N
XLogP3.89
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.60
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[[2-benzyl-6-(methylcarbamoyl)pyridine-4-carbonyl]amino]ethyl]-3-fluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-[[2-benzyl-6-(methylcarbamoyl)pyridine-4-carbonyl]amino]ethyl]-3-fluoropiperidine-1-carboxylate (CID 138557125) is tert-butyl 3-[2-[[2-benzyl-6-(methylcarbamoyl)pyridine-4-carbonyl]amino]ethyl]-3-fluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-[[2-benzyl-6-(methylcarbamoyl)pyridine-4-carbonyl]amino]ethyl]-3-fluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-[[2-benzyl-6-(methylcarbamoyl)pyridine-4-carbonyl]amino]ethyl]-3-fluoropiperidine-1-carboxylate is CNC(=O)c1cc(C(=O)NCCC2(F)CCCN(C(=O)OC(C)(C)C)C2)cc(Cc2ccccc2)n1.
What is the InChIKey of tert-butyl 3-[2-[[2-benzyl-6-(methylcarbamoyl)pyridine-4-carbonyl]amino]ethyl]-3-fluoropiperidine-1-carboxylate?
The InChIKey is NBDWBIHHFGNOPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35FN4O4/c1-26(2,3)36-25(35)32-14-8-11-27(28,18-32)12-13-30-23(33)20-16-21(15-19-9-6-5-7-10-19)31-22(17-20)24(34)29-4/h5-7,9-10,16-17H,8,11-15,18H2,1-4H3,(H,29,34)(H,30,33).
What are the key properties of tert-butyl 3-[2-[[2-benzyl-6-(methylcarbamoyl)pyridine-4-carbonyl]amino]ethyl]-3-fluoropiperidine-1-carboxylate?
tert-butyl 3-[2-[[2-benzyl-6-(methylcarbamoyl)pyridine-4-carbonyl]amino]ethyl]-3-fluoropiperidine-1-carboxylate has a molecular weight of 498.60 g/mol, XLogP of 3.89, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-[[2-benzyl-6-(methylcarbamoyl)pyridine-4-carbonyl]amino]ethyl]-3-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 138557125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).