trans-(1R,2R)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(4-fluorophenyl)pyrazol-3-yl]-5,5-difluorocyclohexane-1-carboxamide

C26H27F3N4O3S — CID 129163556

About trans-(1R,2R)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(4-fluorophenyl)pyrazol-3-yl]-5,5-difluorocyclohexane-1-carboxamide

trans-(1R,2R)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(4-fluorophenyl)pyrazol-3-yl]-5,5-difluorocyclohexane-1-carboxamide (PubChem CID 129163556) has the molecular formula C26H27F3N4O3S and a molecular weight of 532.59 g/mol. Its IUPAC name is trans-(1R,2R)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(4-fluorophenyl)pyrazol-3-yl]-5,5-difluorocyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1R,2R)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(4-fluorophenyl)pyrazol-3-yl]-5,5-difluorocyclohexane-1-carboxamide
• PubChem CID: 129163556
• Molecular Formula: C26H27F3N4O3S
• Molecular Weight: 532.59 g/mol
• Exact Mass: 532.18
• IUPAC Name: trans-(1R,2R)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(4-fluorophenyl)pyrazol-3-yl]-5,5-difluorocyclohexane-1-carboxamide
• SMILES: NC(=O)[C@@H]1CC(F)(F)CC[C@H]1c1nn(-c2ccc(F)cc2)cc1-c1ccc(N2CCS(=O)(=O)CC2)cc1
• InChI: InChI=1S/C26H27F3N4O3S/c27-18-3-7-20(8-4-18)33-16-23(24(31-33)21-9-10-26(28,29)15-22(21)25(30)34)17-1-5-19(6-2-17)32-11-13-37(35,36)14-12-32/h1-8,16,21-22H,9-15H2,(H2,30,34)/t21-,22-/m1/s1
• InChIKey: JGSSUAGXUYDJJF-FGZHOGPDSA-N
• XLogP: 3.92
• TPSA: 98.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.59
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(4-fluorophenyl)pyrazol-3-yl]-5,5-difluorocyclohexane-1-carboxamide?

The IUPAC name of trans-(1R,2R)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(4-fluorophenyl)pyrazol-3-yl]-5,5-difluorocyclohexane-1-carboxamide (CID 129163556) is trans-(1R,2R)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(4-fluorophenyl)pyrazol-3-yl]-5,5-difluorocyclohexane-1-carboxamide.

What is the SMILES notation for trans-(1R,2R)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(4-fluorophenyl)pyrazol-3-yl]-5,5-difluorocyclohexane-1-carboxamide?

The canonical SMILES for trans-(1R,2R)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(4-fluorophenyl)pyrazol-3-yl]-5,5-difluorocyclohexane-1-carboxamide is NC(=O)[C@@H]1CC(F)(F)CC[C@H]1c1nn(-c2ccc(F)cc2)cc1-c1ccc(N2CCS(=O)(=O)CC2)cc1.

What is the InChIKey of trans-(1R,2R)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(4-fluorophenyl)pyrazol-3-yl]-5,5-difluorocyclohexane-1-carboxamide?

The InChIKey is JGSSUAGXUYDJJF-FGZHOGPDSA-N. The full InChI is InChI=1S/C26H27F3N4O3S/c27-18-3-7-20(8-4-18)33-16-23(24(31-33)21-9-10-26(28,29)15-22(21)25(30)34)17-1-5-19(6-2-17)32-11-13-37(35,36)14-12-32/h1-8,16,21-22H,9-15H2,(H2,30,34)/t21-,22-/m1/s1.

What are the key properties of trans-(1R,2R)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(4-fluorophenyl)pyrazol-3-yl]-5,5-difluorocyclohexane-1-carboxamide?

trans-(1R,2R)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(4-fluorophenyl)pyrazol-3-yl]-5,5-difluorocyclohexane-1-carboxamide has a molecular weight of 532.59 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,2R)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(4-fluorophenyl)pyrazol-3-yl]-5,5-difluorocyclohexane-1-carboxamide is sourced from PubChem (CID 129163556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).