5,5-difluoro-2-[2-[[(3R,4S)-3-fluoro-1-(4-fluorophenyl)sulfonylpiperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-1-methylcyclohexan-1-ol

C23H25F7N4O4S — CID 177300254

About 5,5-difluoro-2-[2-[[(3R,4S)-3-fluoro-1-(4-fluorophenyl)sulfonylpiperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-1-methylcyclohexan-1-ol

5,5-difluoro-2-[2-[[(3R,4S)-3-fluoro-1-(4-fluorophenyl)sulfonylpiperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-1-methylcyclohexan-1-ol (PubChem CID 177300254) has the molecular formula C23H25F7N4O4S and a molecular weight of 586.53 g/mol. Its IUPAC name is 5,5-difluoro-2-[2-[[(3R,4S)-3-fluoro-1-(4-fluorophenyl)sulfonylpiperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-1-methylcyclohexan-1-ol.

Molecular Properties

• Compound Name: 5,5-difluoro-2-[2-[[(3R,4S)-3-fluoro-1-(4-fluorophenyl)sulfonylpiperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-1-methylcyclohexan-1-ol
• PubChem CID: 177300254
• Molecular Formula: C23H25F7N4O4S
• Molecular Weight: 586.53 g/mol
• Exact Mass: 586.15
• IUPAC Name: 5,5-difluoro-2-[2-[[(3R,4S)-3-fluoro-1-(4-fluorophenyl)sulfonylpiperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-1-methylcyclohexan-1-ol
• SMILES: CC1(O)CC(F)(F)CCC1Oc1nc(N[C@H]2CCN(S(=O)(=O)c3ccc(F)cc3)C[C@H]2F)ncc1C(F)(F)F
• InChI: InChI=1S/C23H25F7N4O4S/c1-21(35)12-22(26,27)8-6-18(21)38-19-15(23(28,29)30)10-31-20(33-19)32-17-7-9-34(11-16(17)25)39(36,37)14-4-2-13(24)3-5-14/h2-5,10,16-18,35H,6-9,11-12H2,1H3,(H,31,32,33)/t16-,17+,18?,21?/m1/s1
• InChIKey: VNTKTHSJRQEOPG-NSSZEPTDSA-N
• XLogP: 4.17
• TPSA: 104.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.53
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5,5-difluoro-2-[2-[[(3R,4S)-3-fluoro-1-(4-fluorophenyl)sulfonylpiperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-1-methylcyclohexan-1-ol?

The IUPAC name of 5,5-difluoro-2-[2-[[(3R,4S)-3-fluoro-1-(4-fluorophenyl)sulfonylpiperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-1-methylcyclohexan-1-ol (CID 177300254) is 5,5-difluoro-2-[2-[[(3R,4S)-3-fluoro-1-(4-fluorophenyl)sulfonylpiperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-1-methylcyclohexan-1-ol.

What is the SMILES notation for 5,5-difluoro-2-[2-[[(3R,4S)-3-fluoro-1-(4-fluorophenyl)sulfonylpiperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-1-methylcyclohexan-1-ol?

The canonical SMILES for 5,5-difluoro-2-[2-[[(3R,4S)-3-fluoro-1-(4-fluorophenyl)sulfonylpiperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-1-methylcyclohexan-1-ol is CC1(O)CC(F)(F)CCC1Oc1nc(N[C@H]2CCN(S(=O)(=O)c3ccc(F)cc3)C[C@H]2F)ncc1C(F)(F)F.

What is the InChIKey of 5,5-difluoro-2-[2-[[(3R,4S)-3-fluoro-1-(4-fluorophenyl)sulfonylpiperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-1-methylcyclohexan-1-ol?

The InChIKey is VNTKTHSJRQEOPG-NSSZEPTDSA-N. The full InChI is InChI=1S/C23H25F7N4O4S/c1-21(35)12-22(26,27)8-6-18(21)38-19-15(23(28,29)30)10-31-20(33-19)32-17-7-9-34(11-16(17)25)39(36,37)14-4-2-13(24)3-5-14/h2-5,10,16-18,35H,6-9,11-12H2,1H3,(H,31,32,33)/t16-,17+,18?,21?/m1/s1.

What are the key properties of 5,5-difluoro-2-[2-[[(3R,4S)-3-fluoro-1-(4-fluorophenyl)sulfonylpiperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-1-methylcyclohexan-1-ol?

5,5-difluoro-2-[2-[[(3R,4S)-3-fluoro-1-(4-fluorophenyl)sulfonylpiperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-1-methylcyclohexan-1-ol has a molecular weight of 586.53 g/mol, XLogP of 4.17, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5,5-difluoro-2-[2-[[(3R,4S)-3-fluoro-1-(4-fluorophenyl)sulfonylpiperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-1-methylcyclohexan-1-ol is sourced from PubChem (CID 177300254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).