(3R)-1-(5-fluoro-2-methoxyphenyl)sulfonyl-N-[4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]phenyl]piperidine-3-carboxamide

C25H29FN4O5S — CID 100796082

About (3R)-1-(5-fluoro-2-methoxyphenyl)sulfonyl-N-[4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]phenyl]piperidine-3-carboxamide

(3R)-1-(5-fluoro-2-methoxyphenyl)sulfonyl-N-[4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]phenyl]piperidine-3-carboxamide (PubChem CID 100796082) has the molecular formula C25H29FN4O5S and a molecular weight of 516.60 g/mol. Its IUPAC name is (3R)-1-(5-fluoro-2-methoxyphenyl)sulfonyl-N-[4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]phenyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-1-(5-fluoro-2-methoxyphenyl)sulfonyl-N-[4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]phenyl]piperidine-3-carboxamide
• PubChem CID: 100796082
• Molecular Formula: C25H29FN4O5S
• Molecular Weight: 516.60 g/mol
• Exact Mass: 516.18
• IUPAC Name: (3R)-1-(5-fluoro-2-methoxyphenyl)sulfonyl-N-[4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]phenyl]piperidine-3-carboxamide
• SMILES: COc1ccc(F)cc1S(=O)(=O)N1CCC[C@@H](C(=O)Nc2ccc(Cc3noc(C(C)C)n3)cc2)C1
• InChI: InChI=1S/C25H29FN4O5S/c1-16(2)25-28-23(29-35-25)13-17-6-9-20(10-7-17)27-24(31)18-5-4-12-30(15-18)36(32,33)22-14-19(26)8-11-21(22)34-3/h6-11,14,16,18H,4-5,12-13,15H2,1-3H3,(H,27,31)/t18-/m1/s1
• InChIKey: KHTJRPNMQAHXCN-GOSISDBHSA-N
• XLogP: 3.97
• TPSA: 114.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.60
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(5-fluoro-2-methoxyphenyl)sulfonyl-N-[4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]phenyl]piperidine-3-carboxamide?

The IUPAC name of (3R)-1-(5-fluoro-2-methoxyphenyl)sulfonyl-N-[4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]phenyl]piperidine-3-carboxamide (CID 100796082) is (3R)-1-(5-fluoro-2-methoxyphenyl)sulfonyl-N-[4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]phenyl]piperidine-3-carboxamide.

What is the SMILES notation for (3R)-1-(5-fluoro-2-methoxyphenyl)sulfonyl-N-[4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]phenyl]piperidine-3-carboxamide?

The canonical SMILES for (3R)-1-(5-fluoro-2-methoxyphenyl)sulfonyl-N-[4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]phenyl]piperidine-3-carboxamide is COc1ccc(F)cc1S(=O)(=O)N1CCC[C@@H](C(=O)Nc2ccc(Cc3noc(C(C)C)n3)cc2)C1.

What is the InChIKey of (3R)-1-(5-fluoro-2-methoxyphenyl)sulfonyl-N-[4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]phenyl]piperidine-3-carboxamide?

The InChIKey is KHTJRPNMQAHXCN-GOSISDBHSA-N. The full InChI is InChI=1S/C25H29FN4O5S/c1-16(2)25-28-23(29-35-25)13-17-6-9-20(10-7-17)27-24(31)18-5-4-12-30(15-18)36(32,33)22-14-19(26)8-11-21(22)34-3/h6-11,14,16,18H,4-5,12-13,15H2,1-3H3,(H,27,31)/t18-/m1/s1.

What are the key properties of (3R)-1-(5-fluoro-2-methoxyphenyl)sulfonyl-N-[4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]phenyl]piperidine-3-carboxamide?

(3R)-1-(5-fluoro-2-methoxyphenyl)sulfonyl-N-[4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]phenyl]piperidine-3-carboxamide has a molecular weight of 516.60 g/mol, XLogP of 3.97, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-(5-fluoro-2-methoxyphenyl)sulfonyl-N-[4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]phenyl]piperidine-3-carboxamide is sourced from PubChem (CID 100796082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).