(4R)-2,2-dimethyl-4-[2-piperidin-4-yl-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydrochromene-7-sulfonamide

C25H27F3N4O3S2 — CID 129133013

About (4R)-2,2-dimethyl-4-[2-piperidin-4-yl-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydrochromene-7-sulfonamide

(4R)-2,2-dimethyl-4-[2-piperidin-4-yl-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydrochromene-7-sulfonamide (PubChem CID 129133013) has the molecular formula C25H27F3N4O3S2 and a molecular weight of 552.64 g/mol. Its IUPAC name is (4R)-2,2-dimethyl-4-[2-piperidin-4-yl-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydrochromene-7-sulfonamide.

Molecular Properties

• Compound Name: (4R)-2,2-dimethyl-4-[2-piperidin-4-yl-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydrochromene-7-sulfonamide
• PubChem CID: 129133013
• Molecular Formula: C25H27F3N4O3S2
• Molecular Weight: 552.64 g/mol
• Exact Mass: 552.15
• IUPAC Name: (4R)-2,2-dimethyl-4-[2-piperidin-4-yl-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydrochromene-7-sulfonamide
• SMILES: CC1(C)C[C@H](c2ccc(C(F)(F)F)cc2C2CCNCC2)c2ccc(S(=O)(=O)Nc3ncns3)cc2O1
• InChI: InChI=1S/C25H27F3N4O3S2/c1-24(2)13-21(18-5-3-16(25(26,27)28)11-20(18)15-7-9-29-10-8-15)19-6-4-17(12-22(19)35-24)37(33,34)32-23-30-14-31-36-23/h3-6,11-12,14-15,21,29H,7-10,13H2,1-2H3,(H,30,31,32)/t21-/m1/s1
• InChIKey: FGBINOADGYTBOP-OAQYLSRUSA-N
• XLogP: 5.52
• TPSA: 93.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.64
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (4R)-2,2-dimethyl-4-[2-piperidin-4-yl-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydrochromene-7-sulfonamide?

The IUPAC name of (4R)-2,2-dimethyl-4-[2-piperidin-4-yl-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydrochromene-7-sulfonamide (CID 129133013) is (4R)-2,2-dimethyl-4-[2-piperidin-4-yl-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydrochromene-7-sulfonamide.

What is the SMILES notation for (4R)-2,2-dimethyl-4-[2-piperidin-4-yl-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydrochromene-7-sulfonamide?

The canonical SMILES for (4R)-2,2-dimethyl-4-[2-piperidin-4-yl-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydrochromene-7-sulfonamide is CC1(C)C[C@H](c2ccc(C(F)(F)F)cc2C2CCNCC2)c2ccc(S(=O)(=O)Nc3ncns3)cc2O1.

What is the InChIKey of (4R)-2,2-dimethyl-4-[2-piperidin-4-yl-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydrochromene-7-sulfonamide?

The InChIKey is FGBINOADGYTBOP-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H27F3N4O3S2/c1-24(2)13-21(18-5-3-16(25(26,27)28)11-20(18)15-7-9-29-10-8-15)19-6-4-17(12-22(19)35-24)37(33,34)32-23-30-14-31-36-23/h3-6,11-12,14-15,21,29H,7-10,13H2,1-2H3,(H,30,31,32)/t21-/m1/s1.

What are the key properties of (4R)-2,2-dimethyl-4-[2-piperidin-4-yl-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydrochromene-7-sulfonamide?

(4R)-2,2-dimethyl-4-[2-piperidin-4-yl-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydrochromene-7-sulfonamide has a molecular weight of 552.64 g/mol, XLogP of 5.52, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-2,2-dimethyl-4-[2-piperidin-4-yl-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydrochromene-7-sulfonamide is sourced from PubChem (CID 129133013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).