tert-butyl (2R,6R)-4-[N-ethyl-5-fluoro-2-methyl-3-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methylcarbamoyl]anilino]-2,6-dimethylpiperidine-1-carboxylate

C32H47FN4O4 — CID 118424502

IUPACtert-butyl (2R,6R)-4-[N-ethyl-5-fluoro-2-methyl-3-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methylcarbamoyl]anilino]-2,6-dimethylpiperidine-1-carboxylate
SMILESCCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(F)cc(N(CC)C2C[C@@H](C)N(C(=O)OC(C)(C)C)[C@H](C)C2)c1C
InChIInChI=1S/C32H47FN4O4/c1-10-12-23-13-19(3)35-30(39)27(23)18-34-29(38)26-16-24(33)17-28(22(26)6)36(11-2)25-14-20(4)37(21(5)15-25)31(40)41-32(7,8)9/h13,16-17,20-21,25H,10-12,14-15,18H2,1-9H3,(H,34,38)(H,35,39)/t20-,21-/m1/s1
InChIKeyCVTWBPICYMZPMD-NHCUHLMSSA-N
MW570.75 g/mol
LogP6.02
Rot. Bonds8

About tert-butyl (2R,6R)-4-[N-ethyl-5-fluoro-2-methyl-3-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methylcarbamoyl]anilino]-2,6-dimethylpiperidine-1-carboxylate

tert-butyl (2R,6R)-4-[N-ethyl-5-fluoro-2-methyl-3-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methylcarbamoyl]anilino]-2,6-dimethylpiperidine-1-carboxylate (PubChem CID 118424502) has the molecular formula C32H47FN4O4 and a molecular weight of 570.75 g/mol. Its IUPAC name is tert-butyl (2R,6R)-4-[N-ethyl-5-fluoro-2-methyl-3-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methylcarbamoyl]anilino]-2,6-dimethylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,6R)-4-[N-ethyl-5-fluoro-2-methyl-3-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methylcarbamoyl]anilino]-2,6-dimethylpiperidine-1-carboxylate
PubChem CID118424502
Molecular FormulaC32H47FN4O4
Molecular Weight570.75 g/mol
Exact Mass570.36
IUPAC Nametert-butyl (2R,6R)-4-[N-ethyl-5-fluoro-2-methyl-3-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methylcarbamoyl]anilino]-2,6-dimethylpiperidine-1-carboxylate
SMILESCCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(F)cc(N(CC)C2C[C@@H](C)N(C(=O)OC(C)(C)C)[C@H](C)C2)c1C
InChIInChI=1S/C32H47FN4O4/c1-10-12-23-13-19(3)35-30(39)27(23)18-34-29(38)26-16-24(33)17-28(22(26)6)36(11-2)25-14-20(4)37(21(5)15-25)31(40)41-32(7,8)9/h13,16-17,20-21,25H,10-12,14-15,18H2,1-9H3,(H,34,38)(H,35,39)/t20-,21-/m1/s1
InChIKeyCVTWBPICYMZPMD-NHCUHLMSSA-N
XLogP6.02
TPSA94.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.75
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl (2R,6R)-4-[N-ethyl-5-fluoro-2-methyl-3-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methylcarbamoyl]anilino]-2,6-dimethylpiperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,6R)-4-[N-ethyl-5-fluoro-2-methyl-3-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methylcarbamoyl]anilino]-2,6-dimethylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,6R)-4-[N-ethyl-5-fluoro-2-methyl-3-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methylcarbamoyl]anilino]-2,6-dimethylpiperidine-1-carboxylate (CID 118424502) is tert-butyl (2R,6R)-4-[N-ethyl-5-fluoro-2-methyl-3-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methylcarbamoyl]anilino]-2,6-dimethylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,6R)-4-[N-ethyl-5-fluoro-2-methyl-3-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methylcarbamoyl]anilino]-2,6-dimethylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,6R)-4-[N-ethyl-5-fluoro-2-methyl-3-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methylcarbamoyl]anilino]-2,6-dimethylpiperidine-1-carboxylate is CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(F)cc(N(CC)C2C[C@@H](C)N(C(=O)OC(C)(C)C)[C@H](C)C2)c1C.
What is the InChIKey of tert-butyl (2R,6R)-4-[N-ethyl-5-fluoro-2-methyl-3-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methylcarbamoyl]anilino]-2,6-dimethylpiperidine-1-carboxylate?
The InChIKey is CVTWBPICYMZPMD-NHCUHLMSSA-N. The full InChI is InChI=1S/C32H47FN4O4/c1-10-12-23-13-19(3)35-30(39)27(23)18-34-29(38)26-16-24(33)17-28(22(26)6)36(11-2)25-14-20(4)37(21(5)15-25)31(40)41-32(7,8)9/h13,16-17,20-21,25H,10-12,14-15,18H2,1-9H3,(H,34,38)(H,35,39)/t20-,21-/m1/s1.
What are the key properties of tert-butyl (2R,6R)-4-[N-ethyl-5-fluoro-2-methyl-3-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methylcarbamoyl]anilino]-2,6-dimethylpiperidine-1-carboxylate?
tert-butyl (2R,6R)-4-[N-ethyl-5-fluoro-2-methyl-3-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methylcarbamoyl]anilino]-2,6-dimethylpiperidine-1-carboxylate has a molecular weight of 570.75 g/mol, XLogP of 6.02, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,6R)-4-[N-ethyl-5-fluoro-2-methyl-3-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methylcarbamoyl]anilino]-2,6-dimethylpiperidine-1-carboxylate is sourced from PubChem (CID 118424502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).