(3S,5S)-N-(4-fluorophenyl)-1-methyl-5-[1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl]pyrrolidine-3-carboxamide

C23H30FN3O2 — CID 93240238

About (3S,5S)-N-(4-fluorophenyl)-1-methyl-5-[1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl]pyrrolidine-3-carboxamide

(3S,5S)-N-(4-fluorophenyl)-1-methyl-5-[1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl]pyrrolidine-3-carboxamide (PubChem CID 93240238) has the molecular formula C23H30FN3O2 and a molecular weight of 399.51 g/mol. Its IUPAC name is (3S,5S)-N-(4-fluorophenyl)-1-methyl-5-[1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl]pyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S,5S)-N-(4-fluorophenyl)-1-methyl-5-[1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl]pyrrolidine-3-carboxamide
• PubChem CID: 93240238
• Molecular Formula: C23H30FN3O2
• Molecular Weight: 399.51 g/mol
• Exact Mass: 399.23
• IUPAC Name: (3S,5S)-N-(4-fluorophenyl)-1-methyl-5-[1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl]pyrrolidine-3-carboxamide
• SMILES: Cc1ccc(CN2CCC([C@@H]3C[C@H](C(=O)Nc4ccc(F)cc4)CN3C)CC2)o1
• InChI: InChI=1S/C23H30FN3O2/c1-16-3-8-21(29-16)15-27-11-9-17(10-12-27)22-13-18(14-26(22)2)23(28)25-20-6-4-19(24)5-7-20/h3-8,17-18,22H,9-15H2,1-2H3,(H,25,28)/t18-,22-/m0/s1
• InChIKey: LTQUXMGWIFTPDE-AVRDEDQJSA-N
• XLogP: 3.90
• TPSA: 48.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.51
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-N-(4-fluorophenyl)-1-methyl-5-[1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl]pyrrolidine-3-carboxamide?

The IUPAC name of (3S,5S)-N-(4-fluorophenyl)-1-methyl-5-[1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl]pyrrolidine-3-carboxamide (CID 93240238) is (3S,5S)-N-(4-fluorophenyl)-1-methyl-5-[1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl]pyrrolidine-3-carboxamide.

What is the SMILES notation for (3S,5S)-N-(4-fluorophenyl)-1-methyl-5-[1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl]pyrrolidine-3-carboxamide?

The canonical SMILES for (3S,5S)-N-(4-fluorophenyl)-1-methyl-5-[1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl]pyrrolidine-3-carboxamide is Cc1ccc(CN2CCC([C@@H]3C[C@H](C(=O)Nc4ccc(F)cc4)CN3C)CC2)o1.

What is the InChIKey of (3S,5S)-N-(4-fluorophenyl)-1-methyl-5-[1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl]pyrrolidine-3-carboxamide?

The InChIKey is LTQUXMGWIFTPDE-AVRDEDQJSA-N. The full InChI is InChI=1S/C23H30FN3O2/c1-16-3-8-21(29-16)15-27-11-9-17(10-12-27)22-13-18(14-26(22)2)23(28)25-20-6-4-19(24)5-7-20/h3-8,17-18,22H,9-15H2,1-2H3,(H,25,28)/t18-,22-/m0/s1.

What are the key properties of (3S,5S)-N-(4-fluorophenyl)-1-methyl-5-[1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl]pyrrolidine-3-carboxamide?

(3S,5S)-N-(4-fluorophenyl)-1-methyl-5-[1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl]pyrrolidine-3-carboxamide has a molecular weight of 399.51 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5S)-N-(4-fluorophenyl)-1-methyl-5-[1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 93240238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).