4-[3-(methylsulfonylmethyl)phenyl]-N-[(1R,2S)-2-[[(3R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]piperidin-3-yl]methyl]cyclohexyl]pyridin-2-amine

C30H36F3N5O2S — CID 147588038

About 4-[3-(methylsulfonylmethyl)phenyl]-N-[(1R,2S)-2-[[(3R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]piperidin-3-yl]methyl]cyclohexyl]pyridin-2-amine

4-[3-(methylsulfonylmethyl)phenyl]-N-[(1R,2S)-2-[[(3R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]piperidin-3-yl]methyl]cyclohexyl]pyridin-2-amine (PubChem CID 147588038) has the molecular formula C30H36F3N5O2S and a molecular weight of 587.71 g/mol. Its IUPAC name is 4-[3-(methylsulfonylmethyl)phenyl]-N-[(1R,2S)-2-[[(3R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]piperidin-3-yl]methyl]cyclohexyl]pyridin-2-amine.

Molecular Properties

• Compound Name: 4-[3-(methylsulfonylmethyl)phenyl]-N-[(1R,2S)-2-[[(3R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]piperidin-3-yl]methyl]cyclohexyl]pyridin-2-amine
• PubChem CID: 147588038
• Molecular Formula: C30H36F3N5O2S
• Molecular Weight: 587.71 g/mol
• Exact Mass: 587.25
• IUPAC Name: 4-[3-(methylsulfonylmethyl)phenyl]-N-[(1R,2S)-2-[[(3R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]piperidin-3-yl]methyl]cyclohexyl]pyridin-2-amine
• SMILES: CS(=O)(=O)Cc1cccc(-c2ccnc(N[C@@H]3CCCC[C@H]3C[C@H]3CCCN(c4cnc(C(F)(F)F)nc4)C3)c2)c1
• InChI: InChI=1S/C30H36F3N5O2S/c1-41(39,40)20-22-6-4-9-23(15-22)24-11-12-34-28(16-24)37-27-10-3-2-8-25(27)14-21-7-5-13-38(19-21)26-17-35-29(36-18-26)30(31,32)33/h4,6,9,11-12,15-18,21,25,27H,2-3,5,7-8,10,13-14,19-20H2,1H3,(H,34,37)/t21-,25+,27-/m1/s1
• InChIKey: FXSSLALEEDTFFV-NKPLSRDGSA-N
• XLogP: 6.38
• TPSA: 88.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.71
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[3-(methylsulfonylmethyl)phenyl]-N-[(1R,2S)-2-[[(3R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]piperidin-3-yl]methyl]cyclohexyl]pyridin-2-amine?

The IUPAC name of 4-[3-(methylsulfonylmethyl)phenyl]-N-[(1R,2S)-2-[[(3R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]piperidin-3-yl]methyl]cyclohexyl]pyridin-2-amine (CID 147588038) is 4-[3-(methylsulfonylmethyl)phenyl]-N-[(1R,2S)-2-[[(3R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]piperidin-3-yl]methyl]cyclohexyl]pyridin-2-amine.

What is the SMILES notation for 4-[3-(methylsulfonylmethyl)phenyl]-N-[(1R,2S)-2-[[(3R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]piperidin-3-yl]methyl]cyclohexyl]pyridin-2-amine?

The canonical SMILES for 4-[3-(methylsulfonylmethyl)phenyl]-N-[(1R,2S)-2-[[(3R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]piperidin-3-yl]methyl]cyclohexyl]pyridin-2-amine is CS(=O)(=O)Cc1cccc(-c2ccnc(N[C@@H]3CCCC[C@H]3C[C@H]3CCCN(c4cnc(C(F)(F)F)nc4)C3)c2)c1.

What is the InChIKey of 4-[3-(methylsulfonylmethyl)phenyl]-N-[(1R,2S)-2-[[(3R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]piperidin-3-yl]methyl]cyclohexyl]pyridin-2-amine?

The InChIKey is FXSSLALEEDTFFV-NKPLSRDGSA-N. The full InChI is InChI=1S/C30H36F3N5O2S/c1-41(39,40)20-22-6-4-9-23(15-22)24-11-12-34-28(16-24)37-27-10-3-2-8-25(27)14-21-7-5-13-38(19-21)26-17-35-29(36-18-26)30(31,32)33/h4,6,9,11-12,15-18,21,25,27H,2-3,5,7-8,10,13-14,19-20H2,1H3,(H,34,37)/t21-,25+,27-/m1/s1.

What are the key properties of 4-[3-(methylsulfonylmethyl)phenyl]-N-[(1R,2S)-2-[[(3R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]piperidin-3-yl]methyl]cyclohexyl]pyridin-2-amine?

4-[3-(methylsulfonylmethyl)phenyl]-N-[(1R,2S)-2-[[(3R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]piperidin-3-yl]methyl]cyclohexyl]pyridin-2-amine has a molecular weight of 587.71 g/mol, XLogP of 6.38, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(methylsulfonylmethyl)phenyl]-N-[(1R,2S)-2-[[(3R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]piperidin-3-yl]methyl]cyclohexyl]pyridin-2-amine is sourced from PubChem (CID 147588038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).