N-[1-[4-[(4R)-4-(4-chloro-2-fluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]piperazin-1-yl]-4,4-dimethyl-1-oxopentan-2-yl]acetamide

C29H42ClFN4O4 — CID 138665749

About N-[1-[4-[(4R)-4-(4-chloro-2-fluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]piperazin-1-yl]-4,4-dimethyl-1-oxopentan-2-yl]acetamide

N-[1-[4-[(4R)-4-(4-chloro-2-fluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]piperazin-1-yl]-4,4-dimethyl-1-oxopentan-2-yl]acetamide (PubChem CID 138665749) has the molecular formula C29H42ClFN4O4 and a molecular weight of 565.13 g/mol. Its IUPAC name is N-[1-[4-[(4R)-4-(4-chloro-2-fluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]piperazin-1-yl]-4,4-dimethyl-1-oxopentan-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[1-[4-[(4R)-4-(4-chloro-2-fluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]piperazin-1-yl]-4,4-dimethyl-1-oxopentan-2-yl]acetamide
• PubChem CID: 138665749
• Molecular Formula: C29H42ClFN4O4
• Molecular Weight: 565.13 g/mol
• Exact Mass: 564.29
• IUPAC Name: N-[1-[4-[(4R)-4-(4-chloro-2-fluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]piperazin-1-yl]-4,4-dimethyl-1-oxopentan-2-yl]acetamide
• SMILES: CC(=O)NC(CC(C)(C)C)C(=O)N1CCN(C(=O)C2CN(C3CCOCC3)C[C@H]2c2ccc(Cl)cc2F)CC1
• InChI: InChI=1S/C29H42ClFN4O4/c1-19(36)32-26(16-29(2,3)4)28(38)34-11-9-33(10-12-34)27(37)24-18-35(21-7-13-39-14-8-21)17-23(24)22-6-5-20(30)15-25(22)31/h5-6,15,21,23-24,26H,7-14,16-18H2,1-4H3,(H,32,36)/t23-,24?,26?/m0/s1
• InChIKey: SBNNEACDQPPPQE-JHUWLELGSA-N
• XLogP: 3.29
• TPSA: 82.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.13
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[(4R)-4-(4-chloro-2-fluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]piperazin-1-yl]-4,4-dimethyl-1-oxopentan-2-yl]acetamide?

The IUPAC name of N-[1-[4-[(4R)-4-(4-chloro-2-fluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]piperazin-1-yl]-4,4-dimethyl-1-oxopentan-2-yl]acetamide (CID 138665749) is N-[1-[4-[(4R)-4-(4-chloro-2-fluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]piperazin-1-yl]-4,4-dimethyl-1-oxopentan-2-yl]acetamide.

What is the SMILES notation for N-[1-[4-[(4R)-4-(4-chloro-2-fluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]piperazin-1-yl]-4,4-dimethyl-1-oxopentan-2-yl]acetamide?

The canonical SMILES for N-[1-[4-[(4R)-4-(4-chloro-2-fluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]piperazin-1-yl]-4,4-dimethyl-1-oxopentan-2-yl]acetamide is CC(=O)NC(CC(C)(C)C)C(=O)N1CCN(C(=O)C2CN(C3CCOCC3)C[C@H]2c2ccc(Cl)cc2F)CC1.

What is the InChIKey of N-[1-[4-[(4R)-4-(4-chloro-2-fluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]piperazin-1-yl]-4,4-dimethyl-1-oxopentan-2-yl]acetamide?

The InChIKey is SBNNEACDQPPPQE-JHUWLELGSA-N. The full InChI is InChI=1S/C29H42ClFN4O4/c1-19(36)32-26(16-29(2,3)4)28(38)34-11-9-33(10-12-34)27(37)24-18-35(21-7-13-39-14-8-21)17-23(24)22-6-5-20(30)15-25(22)31/h5-6,15,21,23-24,26H,7-14,16-18H2,1-4H3,(H,32,36)/t23-,24?,26?/m0/s1.

What are the key properties of N-[1-[4-[(4R)-4-(4-chloro-2-fluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]piperazin-1-yl]-4,4-dimethyl-1-oxopentan-2-yl]acetamide?

N-[1-[4-[(4R)-4-(4-chloro-2-fluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]piperazin-1-yl]-4,4-dimethyl-1-oxopentan-2-yl]acetamide has a molecular weight of 565.13 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-[(4R)-4-(4-chloro-2-fluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]piperazin-1-yl]-4,4-dimethyl-1-oxopentan-2-yl]acetamide is sourced from PubChem (CID 138665749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).