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

C23H30FN5O — CID 92565446

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

(3S,5R)-N-(4-fluorophenyl)-1-methyl-5-[1-[(2-methylpyrimidin-5-yl)methyl]piperidin-4-yl]pyrrolidine-3-carboxamide (PubChem CID 92565446) has the molecular formula C23H30FN5O and a molecular weight of 411.53 g/mol. Its IUPAC name is (3S,5R)-N-(4-fluorophenyl)-1-methyl-5-[1-[(2-methylpyrimidin-5-yl)methyl]piperidin-4-yl]pyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S,5R)-N-(4-fluorophenyl)-1-methyl-5-[1-[(2-methylpyrimidin-5-yl)methyl]piperidin-4-yl]pyrrolidine-3-carboxamide
• PubChem CID: 92565446
• Molecular Formula: C23H30FN5O
• Molecular Weight: 411.53 g/mol
• Exact Mass: 411.24
• IUPAC Name: (3S,5R)-N-(4-fluorophenyl)-1-methyl-5-[1-[(2-methylpyrimidin-5-yl)methyl]piperidin-4-yl]pyrrolidine-3-carboxamide
• SMILES: Cc1ncc(CN2CCC([C@H]3C[C@H](C(=O)Nc4ccc(F)cc4)CN3C)CC2)cn1
• InChI: InChI=1S/C23H30FN5O/c1-16-25-12-17(13-26-16)14-29-9-7-18(8-10-29)22-11-19(15-28(22)2)23(30)27-21-5-3-20(24)4-6-21/h3-6,12-13,18-19,22H,7-11,14-15H2,1-2H3,(H,27,30)/t19-,22+/m0/s1
• InChIKey: SSIKNOMZEAAOPT-SIKLNZKXSA-N
• XLogP: 3.10
• TPSA: 61.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.53
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (3S,5R)-N-(4-fluorophenyl)-1-methyl-5-[1-[(2-methylpyrimidin-5-yl)methyl]piperidin-4-yl]pyrrolidine-3-carboxamide (CID 92565446) is (3S,5R)-N-(4-fluorophenyl)-1-methyl-5-[1-[(2-methylpyrimidin-5-yl)methyl]piperidin-4-yl]pyrrolidine-3-carboxamide.

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

The canonical SMILES for (3S,5R)-N-(4-fluorophenyl)-1-methyl-5-[1-[(2-methylpyrimidin-5-yl)methyl]piperidin-4-yl]pyrrolidine-3-carboxamide is Cc1ncc(CN2CCC([C@H]3C[C@H](C(=O)Nc4ccc(F)cc4)CN3C)CC2)cn1.

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

The InChIKey is SSIKNOMZEAAOPT-SIKLNZKXSA-N. The full InChI is InChI=1S/C23H30FN5O/c1-16-25-12-17(13-26-16)14-29-9-7-18(8-10-29)22-11-19(15-28(22)2)23(30)27-21-5-3-20(24)4-6-21/h3-6,12-13,18-19,22H,7-11,14-15H2,1-2H3,(H,27,30)/t19-,22+/m0/s1.

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

(3S,5R)-N-(4-fluorophenyl)-1-methyl-5-[1-[(2-methylpyrimidin-5-yl)methyl]piperidin-4-yl]pyrrolidine-3-carboxamide has a molecular weight of 411.53 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5R)-N-(4-fluorophenyl)-1-methyl-5-[1-[(2-methylpyrimidin-5-yl)methyl]piperidin-4-yl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 92565446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).