tert-butyl N-[[4-[[2-(4,4-difluoropiperidin-1-yl)-5-(trifluoromethyl)pyridine-3-carbonyl]amino]-2-pyridinyl]sulfonyl]carbamate

C22H24F5N5O5S — CID 156902015

About tert-butyl N-[[4-[[2-(4,4-difluoropiperidin-1-yl)-5-(trifluoromethyl)pyridine-3-carbonyl]amino]-2-pyridinyl]sulfonyl]carbamate

tert-butyl N-[[4-[[2-(4,4-difluoropiperidin-1-yl)-5-(trifluoromethyl)pyridine-3-carbonyl]amino]-2-pyridinyl]sulfonyl]carbamate (PubChem CID 156902015) has the molecular formula C22H24F5N5O5S and a molecular weight of 565.52 g/mol. Its IUPAC name is tert-butyl N-[[4-[[2-(4,4-difluoropiperidin-1-yl)-5-(trifluoromethyl)pyridine-3-carbonyl]amino]-2-pyridinyl]sulfonyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[4-[[2-(4,4-difluoropiperidin-1-yl)-5-(trifluoromethyl)pyridine-3-carbonyl]amino]-2-pyridinyl]sulfonyl]carbamate
• PubChem CID: 156902015
• Molecular Formula: C22H24F5N5O5S
• Molecular Weight: 565.52 g/mol
• Exact Mass: 565.14
• IUPAC Name: tert-butyl N-[[4-[[2-(4,4-difluoropiperidin-1-yl)-5-(trifluoromethyl)pyridine-3-carbonyl]amino]-2-pyridinyl]sulfonyl]carbamate
• SMILES: CC(C)(C)OC(=O)NS(=O)(=O)c1cc(NC(=O)c2cc(C(F)(F)F)cnc2N2CCC(F)(F)CC2)ccn1
• InChI: InChI=1S/C22H24F5N5O5S/c1-20(2,3)37-19(34)31-38(35,36)16-11-14(4-7-28-16)30-18(33)15-10-13(22(25,26)27)12-29-17(15)32-8-5-21(23,24)6-9-32/h4,7,10-12H,5-6,8-9H2,1-3H3,(H,31,34)(H,28,30,33)
• InChIKey: DTEMVFRXNDUBIG-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 130.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.52
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[[2-(4,4-difluoropiperidin-1-yl)-5-(trifluoromethyl)pyridine-3-carbonyl]amino]-2-pyridinyl]sulfonyl]carbamate?

The IUPAC name of tert-butyl N-[[4-[[2-(4,4-difluoropiperidin-1-yl)-5-(trifluoromethyl)pyridine-3-carbonyl]amino]-2-pyridinyl]sulfonyl]carbamate (CID 156902015) is tert-butyl N-[[4-[[2-(4,4-difluoropiperidin-1-yl)-5-(trifluoromethyl)pyridine-3-carbonyl]amino]-2-pyridinyl]sulfonyl]carbamate.

What is the SMILES notation for tert-butyl N-[[4-[[2-(4,4-difluoropiperidin-1-yl)-5-(trifluoromethyl)pyridine-3-carbonyl]amino]-2-pyridinyl]sulfonyl]carbamate?

The canonical SMILES for tert-butyl N-[[4-[[2-(4,4-difluoropiperidin-1-yl)-5-(trifluoromethyl)pyridine-3-carbonyl]amino]-2-pyridinyl]sulfonyl]carbamate is CC(C)(C)OC(=O)NS(=O)(=O)c1cc(NC(=O)c2cc(C(F)(F)F)cnc2N2CCC(F)(F)CC2)ccn1.

What is the InChIKey of tert-butyl N-[[4-[[2-(4,4-difluoropiperidin-1-yl)-5-(trifluoromethyl)pyridine-3-carbonyl]amino]-2-pyridinyl]sulfonyl]carbamate?

The InChIKey is DTEMVFRXNDUBIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F5N5O5S/c1-20(2,3)37-19(34)31-38(35,36)16-11-14(4-7-28-16)30-18(33)15-10-13(22(25,26)27)12-29-17(15)32-8-5-21(23,24)6-9-32/h4,7,10-12H,5-6,8-9H2,1-3H3,(H,31,34)(H,28,30,33).

What are the key properties of tert-butyl N-[[4-[[2-(4,4-difluoropiperidin-1-yl)-5-(trifluoromethyl)pyridine-3-carbonyl]amino]-2-pyridinyl]sulfonyl]carbamate?

tert-butyl N-[[4-[[2-(4,4-difluoropiperidin-1-yl)-5-(trifluoromethyl)pyridine-3-carbonyl]amino]-2-pyridinyl]sulfonyl]carbamate has a molecular weight of 565.52 g/mol, XLogP of 4.20, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[4-[[2-(4,4-difluoropiperidin-1-yl)-5-(trifluoromethyl)pyridine-3-carbonyl]amino]-2-pyridinyl]sulfonyl]carbamate is sourced from PubChem (CID 156902015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).