tert-butyl 3,3-difluoro-4-[[5-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]carbamoyl]-1-(oxan-4-yl)-2-oxo-4-pyridinyl]amino]piperidine-1-carboxylate

C31H39F5N4O5 — CID 169126708

About tert-butyl 3,3-difluoro-4-[[5-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]carbamoyl]-1-(oxan-4-yl)-2-oxo-4-pyridinyl]amino]piperidine-1-carboxylate

tert-butyl 3,3-difluoro-4-[[5-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]carbamoyl]-1-(oxan-4-yl)-2-oxo-4-pyridinyl]amino]piperidine-1-carboxylate (PubChem CID 169126708) has the molecular formula C31H39F5N4O5 and a molecular weight of 642.67 g/mol. Its IUPAC name is tert-butyl 3,3-difluoro-4-[[5-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]carbamoyl]-1-(oxan-4-yl)-2-oxo-4-pyridinyl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3,3-difluoro-4-[[5-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]carbamoyl]-1-(oxan-4-yl)-2-oxo-4-pyridinyl]amino]piperidine-1-carboxylate
• PubChem CID: 169126708
• Molecular Formula: C31H39F5N4O5
• Molecular Weight: 642.67 g/mol
• Exact Mass: 642.28
• IUPAC Name: tert-butyl 3,3-difluoro-4-[[5-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]carbamoyl]-1-(oxan-4-yl)-2-oxo-4-pyridinyl]amino]piperidine-1-carboxylate
• SMILES: Cc1c([C@@H](C)NC(=O)c2cn(C3CCOCC3)c(=O)cc2NC2CCN(C(=O)OC(C)(C)C)CC2(F)F)cccc1C(F)(F)F
• InChI: InChI=1S/C31H39F5N4O5/c1-18-21(7-6-8-23(18)31(34,35)36)19(2)37-27(42)22-16-40(20-10-13-44-14-11-20)26(41)15-24(22)38-25-9-12-39(17-30(25,32)33)28(43)45-29(3,4)5/h6-8,15-16,19-20,25,38H,9-14,17H2,1-5H3,(H,37,42)/t19-,25?/m1/s1
• InChIKey: AWYLVQNDQYTNGQ-OEPVSBQMSA-N
• XLogP: 6.07
• TPSA: 101.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.67
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,3-difluoro-4-[[5-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]carbamoyl]-1-(oxan-4-yl)-2-oxo-4-pyridinyl]amino]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 3,3-difluoro-4-[[5-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]carbamoyl]-1-(oxan-4-yl)-2-oxo-4-pyridinyl]amino]piperidine-1-carboxylate (CID 169126708) is tert-butyl 3,3-difluoro-4-[[5-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]carbamoyl]-1-(oxan-4-yl)-2-oxo-4-pyridinyl]amino]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3,3-difluoro-4-[[5-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]carbamoyl]-1-(oxan-4-yl)-2-oxo-4-pyridinyl]amino]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 3,3-difluoro-4-[[5-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]carbamoyl]-1-(oxan-4-yl)-2-oxo-4-pyridinyl]amino]piperidine-1-carboxylate is Cc1c([C@@H](C)NC(=O)c2cn(C3CCOCC3)c(=O)cc2NC2CCN(C(=O)OC(C)(C)C)CC2(F)F)cccc1C(F)(F)F.

What is the InChIKey of tert-butyl 3,3-difluoro-4-[[5-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]carbamoyl]-1-(oxan-4-yl)-2-oxo-4-pyridinyl]amino]piperidine-1-carboxylate?

The InChIKey is AWYLVQNDQYTNGQ-OEPVSBQMSA-N. The full InChI is InChI=1S/C31H39F5N4O5/c1-18-21(7-6-8-23(18)31(34,35)36)19(2)37-27(42)22-16-40(20-10-13-44-14-11-20)26(41)15-24(22)38-25-9-12-39(17-30(25,32)33)28(43)45-29(3,4)5/h6-8,15-16,19-20,25,38H,9-14,17H2,1-5H3,(H,37,42)/t19-,25?/m1/s1.

What are the key properties of tert-butyl 3,3-difluoro-4-[[5-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]carbamoyl]-1-(oxan-4-yl)-2-oxo-4-pyridinyl]amino]piperidine-1-carboxylate?

tert-butyl 3,3-difluoro-4-[[5-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]carbamoyl]-1-(oxan-4-yl)-2-oxo-4-pyridinyl]amino]piperidine-1-carboxylate has a molecular weight of 642.67 g/mol, XLogP of 6.07, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3,3-difluoro-4-[[5-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]carbamoyl]-1-(oxan-4-yl)-2-oxo-4-pyridinyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 169126708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).