tert-butyl N-[1-oxo-3-phenyl-1-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]amino]propan-2-yl]carbamate

C25H31F3N4O3 — CID 55962083

About tert-butyl N-[1-oxo-3-phenyl-1-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]amino]propan-2-yl]carbamate

tert-butyl N-[1-oxo-3-phenyl-1-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]amino]propan-2-yl]carbamate (PubChem CID 55962083) has the molecular formula C25H31F3N4O3 and a molecular weight of 492.54 g/mol. Its IUPAC name is tert-butyl N-[1-oxo-3-phenyl-1-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]amino]propan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-oxo-3-phenyl-1-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]amino]propan-2-yl]carbamate
• PubChem CID: 55962083
• Molecular Formula: C25H31F3N4O3
• Molecular Weight: 492.54 g/mol
• Exact Mass: 492.23
• IUPAC Name: tert-butyl N-[1-oxo-3-phenyl-1-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]amino]propan-2-yl]carbamate
• SMILES: CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)NC1CCN(c2ccc(C(F)(F)F)cn2)CC1
• InChI: InChI=1S/C25H31F3N4O3/c1-24(2,3)35-23(34)31-20(15-17-7-5-4-6-8-17)22(33)30-19-11-13-32(14-12-19)21-10-9-18(16-29-21)25(26,27)28/h4-10,16,19-20H,11-15H2,1-3H3,(H,30,33)(H,31,34)
• InChIKey: VHHZRYWILOPWIC-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 83.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.54
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-oxo-3-phenyl-1-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]amino]propan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-oxo-3-phenyl-1-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]amino]propan-2-yl]carbamate (CID 55962083) is tert-butyl N-[1-oxo-3-phenyl-1-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]amino]propan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-oxo-3-phenyl-1-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]amino]propan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-oxo-3-phenyl-1-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]amino]propan-2-yl]carbamate is CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)NC1CCN(c2ccc(C(F)(F)F)cn2)CC1.

What is the InChIKey of tert-butyl N-[1-oxo-3-phenyl-1-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]amino]propan-2-yl]carbamate?

The InChIKey is VHHZRYWILOPWIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F3N4O3/c1-24(2,3)35-23(34)31-20(15-17-7-5-4-6-8-17)22(33)30-19-11-13-32(14-12-19)21-10-9-18(16-29-21)25(26,27)28/h4-10,16,19-20H,11-15H2,1-3H3,(H,30,33)(H,31,34).

What are the key properties of tert-butyl N-[1-oxo-3-phenyl-1-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]amino]propan-2-yl]carbamate?

tert-butyl N-[1-oxo-3-phenyl-1-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]amino]propan-2-yl]carbamate has a molecular weight of 492.54 g/mol, XLogP of 4.32, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-oxo-3-phenyl-1-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]amino]propan-2-yl]carbamate is sourced from PubChem (CID 55962083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).