N-[4-[[2-[4-[5-(1,1-difluoroethyl)-2-pyridinyl]piperazin-1-yl]-4-pyridinyl]oxy]cyclohexyl]-4-(trifluoromethylsulfonyl)aniline

C29H32F5N5O3S — CID 166751762

About N-[4-[[2-[4-[5-(1,1-difluoroethyl)-2-pyridinyl]piperazin-1-yl]-4-pyridinyl]oxy]cyclohexyl]-4-(trifluoromethylsulfonyl)aniline

N-[4-[[2-[4-[5-(1,1-difluoroethyl)-2-pyridinyl]piperazin-1-yl]-4-pyridinyl]oxy]cyclohexyl]-4-(trifluoromethylsulfonyl)aniline (PubChem CID 166751762) has the molecular formula C29H32F5N5O3S and a molecular weight of 625.66 g/mol. Its IUPAC name is N-[4-[[2-[4-[5-(1,1-difluoroethyl)-2-pyridinyl]piperazin-1-yl]-4-pyridinyl]oxy]cyclohexyl]-4-(trifluoromethylsulfonyl)aniline.

Molecular Properties

• Compound Name: N-[4-[[2-[4-[5-(1,1-difluoroethyl)-2-pyridinyl]piperazin-1-yl]-4-pyridinyl]oxy]cyclohexyl]-4-(trifluoromethylsulfonyl)aniline
• PubChem CID: 166751762
• Molecular Formula: C29H32F5N5O3S
• Molecular Weight: 625.66 g/mol
• Exact Mass: 625.21
• IUPAC Name: N-[4-[[2-[4-[5-(1,1-difluoroethyl)-2-pyridinyl]piperazin-1-yl]-4-pyridinyl]oxy]cyclohexyl]-4-(trifluoromethylsulfonyl)aniline
• SMILES: CC(F)(F)c1ccc(N2CCN(c3cc(OC4CCC(Nc5ccc(S(=O)(=O)C(F)(F)F)cc5)CC4)ccn3)CC2)nc1
• InChI: InChI=1S/C29H32F5N5O3S/c1-28(30,31)20-2-11-26(36-19-20)38-14-16-39(17-15-38)27-18-24(12-13-35-27)42-23-7-3-21(4-8-23)37-22-5-9-25(10-6-22)43(40,41)29(32,33)34/h2,5-6,9-13,18-19,21,23,37H,3-4,7-8,14-17H2,1H3
• InChIKey: MCPSDTUOBCYUMG-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 87.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.66
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-[4-[5-(1,1-difluoroethyl)-2-pyridinyl]piperazin-1-yl]-4-pyridinyl]oxy]cyclohexyl]-4-(trifluoromethylsulfonyl)aniline?

The IUPAC name of N-[4-[[2-[4-[5-(1,1-difluoroethyl)-2-pyridinyl]piperazin-1-yl]-4-pyridinyl]oxy]cyclohexyl]-4-(trifluoromethylsulfonyl)aniline (CID 166751762) is N-[4-[[2-[4-[5-(1,1-difluoroethyl)-2-pyridinyl]piperazin-1-yl]-4-pyridinyl]oxy]cyclohexyl]-4-(trifluoromethylsulfonyl)aniline.

What is the SMILES notation for N-[4-[[2-[4-[5-(1,1-difluoroethyl)-2-pyridinyl]piperazin-1-yl]-4-pyridinyl]oxy]cyclohexyl]-4-(trifluoromethylsulfonyl)aniline?

The canonical SMILES for N-[4-[[2-[4-[5-(1,1-difluoroethyl)-2-pyridinyl]piperazin-1-yl]-4-pyridinyl]oxy]cyclohexyl]-4-(trifluoromethylsulfonyl)aniline is CC(F)(F)c1ccc(N2CCN(c3cc(OC4CCC(Nc5ccc(S(=O)(=O)C(F)(F)F)cc5)CC4)ccn3)CC2)nc1.

What is the InChIKey of N-[4-[[2-[4-[5-(1,1-difluoroethyl)-2-pyridinyl]piperazin-1-yl]-4-pyridinyl]oxy]cyclohexyl]-4-(trifluoromethylsulfonyl)aniline?

The InChIKey is MCPSDTUOBCYUMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F5N5O3S/c1-28(30,31)20-2-11-26(36-19-20)38-14-16-39(17-15-38)27-18-24(12-13-35-27)42-23-7-3-21(4-8-23)37-22-5-9-25(10-6-22)43(40,41)29(32,33)34/h2,5-6,9-13,18-19,21,23,37H,3-4,7-8,14-17H2,1H3.

What are the key properties of N-[4-[[2-[4-[5-(1,1-difluoroethyl)-2-pyridinyl]piperazin-1-yl]-4-pyridinyl]oxy]cyclohexyl]-4-(trifluoromethylsulfonyl)aniline?

N-[4-[[2-[4-[5-(1,1-difluoroethyl)-2-pyridinyl]piperazin-1-yl]-4-pyridinyl]oxy]cyclohexyl]-4-(trifluoromethylsulfonyl)aniline has a molecular weight of 625.66 g/mol, XLogP of 6.01, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[2-[4-[5-(1,1-difluoroethyl)-2-pyridinyl]piperazin-1-yl]-4-pyridinyl]oxy]cyclohexyl]-4-(trifluoromethylsulfonyl)aniline is sourced from PubChem (CID 166751762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).