(2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-N-[4-(4,4-difluorobutanoyl)-6-methyl-2-pyridinyl]-5-oxopyrrolidine-2-carboxamide

C₂₈H₃₃ClF₂N₄O₃ — CID 153210145

About (2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-N-[4-(4,4-difluorobutanoyl)-6-methyl-2-pyridinyl]-5-oxopyrrolidine-2-carboxamide

(2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-N-[4-(4,4-difluorobutanoyl)-6-methyl-2-pyridinyl]-5-oxopyrrolidine-2-carboxamide (PubChem CID 153210145) has the molecular formula C₂₈H₃₃ClF₂N₄O₃ and a molecular weight of 547.05 g/mol. Its IUPAC name is (2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-N-[4-(4,4-difluorobutanoyl)-6-methyl-2-pyridinyl]-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-N-[4-(4,4-difluorobutanoyl)-6-methyl-2-pyridinyl]-5-oxopyrrolidine-2-carboxamide
• PubChem CID: 153210145
• Molecular Formula: C₂₈H₃₃ClF₂N₄O₃
• Molecular Weight: 547.05 g/mol
• Exact Mass: 546.22
• IUPAC Name: (2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-N-[4-(4,4-difluorobutanoyl)-6-methyl-2-pyridinyl]-5-oxopyrrolidine-2-carboxamide
• SMILES: Cc1cc(C(=O)CCC(F)F)cc(NC(=O)[C@H]2CCC(=O)N2C2CCN(Cc3ccc(Cl)c(C)c3)CC2)n1
• InChI: InChI=1S/C28H33ClF2N4O3/c1-17-13-19(3-4-22(17)29)16-34-11-9-21(10-12-34)35-23(5-8-27(35)37)28(38)33-26-15-20(14-18(2)32-26)24(36)6-7-25(30)31/h3-4,13-15,21,23,25H,5-12,16H2,1-2H3,(H,32,33,38)/t23-/m1/s1
• InChIKey: WLQAQKSCNXUTFW-HSZRJFAPSA-N
• XLogP: 5.17
• TPSA: 82.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.05
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-N-[4-(4,4-difluorobutanoyl)-6-methyl-2-pyridinyl]-5-oxopyrrolidine-2-carboxamide?

The IUPAC name of (2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-N-[4-(4,4-difluorobutanoyl)-6-methyl-2-pyridinyl]-5-oxopyrrolidine-2-carboxamide (CID 153210145) is (2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-N-[4-(4,4-difluorobutanoyl)-6-methyl-2-pyridinyl]-5-oxopyrrolidine-2-carboxamide.

What is the SMILES notation for (2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-N-[4-(4,4-difluorobutanoyl)-6-methyl-2-pyridinyl]-5-oxopyrrolidine-2-carboxamide?

The canonical SMILES for (2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-N-[4-(4,4-difluorobutanoyl)-6-methyl-2-pyridinyl]-5-oxopyrrolidine-2-carboxamide is Cc1cc(C(=O)CCC(F)F)cc(NC(=O)[C@H]2CCC(=O)N2C2CCN(Cc3ccc(Cl)c(C)c3)CC2)n1.

What is the InChIKey of (2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-N-[4-(4,4-difluorobutanoyl)-6-methyl-2-pyridinyl]-5-oxopyrrolidine-2-carboxamide?

The InChIKey is WLQAQKSCNXUTFW-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H33ClF2N4O3/c1-17-13-19(3-4-22(17)29)16-34-11-9-21(10-12-34)35-23(5-8-27(35)37)28(38)33-26-15-20(14-18(2)32-26)24(36)6-7-25(30)31/h3-4,13-15,21,23,25H,5-12,16H2,1-2H3,(H,32,33,38)/t23-/m1/s1.

What are the key properties of (2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-N-[4-(4,4-difluorobutanoyl)-6-methyl-2-pyridinyl]-5-oxopyrrolidine-2-carboxamide?

(2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-N-[4-(4,4-difluorobutanoyl)-6-methyl-2-pyridinyl]-5-oxopyrrolidine-2-carboxamide has a molecular weight of 547.05 g/mol, XLogP of 5.17, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-N-[4-(4,4-difluorobutanoyl)-6-methyl-2-pyridinyl]-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 153210145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 153210145 — identifiers, structure, computed properties (public domain)

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