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

C29H42ClFN4O4 — CID 138628350

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

N-[(2S)-1-[(3S)-4-[(3S,4R)-4-(4-chloro-2-fluorophenyl)-1-[(3R)-oxolan-3-yl]pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-4,4-dimethyl-1-oxopentan-2-yl]acetamide (PubChem CID 138628350) has the molecular formula C29H42ClFN4O4 and a molecular weight of 565.13 g/mol. Its IUPAC name is N-[(2S)-1-[(3S)-4-[(3S,4R)-4-(4-chloro-2-fluorophenyl)-1-[(3R)-oxolan-3-yl]pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-4,4-dimethyl-1-oxopentan-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[(3S)-4-[(3S,4R)-4-(4-chloro-2-fluorophenyl)-1-[(3R)-oxolan-3-yl]pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-4,4-dimethyl-1-oxopentan-2-yl]acetamide
• PubChem CID: 138628350
• Molecular Formula: C29H42ClFN4O4
• Molecular Weight: 565.13 g/mol
• Exact Mass: 564.29
• IUPAC Name: N-[(2S)-1-[(3S)-4-[(3S,4R)-4-(4-chloro-2-fluorophenyl)-1-[(3R)-oxolan-3-yl]pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-4,4-dimethyl-1-oxopentan-2-yl]acetamide
• SMILES: CC(=O)N[C@@H](CC(C)(C)C)C(=O)N1CCN(C(=O)[C@@H]2CN([C@@H]3CCOC3)C[C@H]2c2ccc(Cl)cc2F)[C@@H](C)C1
• InChI: InChI=1S/C29H42ClFN4O4/c1-18-14-33(28(38)26(32-19(2)36)13-29(3,4)5)9-10-35(18)27(37)24-16-34(21-8-11-39-17-21)15-23(24)22-7-6-20(30)12-25(22)31/h6-7,12,18,21,23-24,26H,8-11,13-17H2,1-5H3,(H,32,36)/t18-,21+,23-,24+,26-/m0/s1
• InChIKey: KOATYIKSIAEDSK-KBGMPFKXSA-N
• XLogP: 3.28
• 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	3.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[(2S)-1-[(3S)-4-[(3S,4R)-4-(4-chloro-2-fluorophenyl)-1-[(3R)-oxolan-3-yl]pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-4,4-dimethyl-1-oxopentan-2-yl]acetamide (CID 138628350) is N-[(2S)-1-[(3S)-4-[(3S,4R)-4-(4-chloro-2-fluorophenyl)-1-[(3R)-oxolan-3-yl]pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-4,4-dimethyl-1-oxopentan-2-yl]acetamide.

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

The canonical SMILES for N-[(2S)-1-[(3S)-4-[(3S,4R)-4-(4-chloro-2-fluorophenyl)-1-[(3R)-oxolan-3-yl]pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-4,4-dimethyl-1-oxopentan-2-yl]acetamide is CC(=O)N[C@@H](CC(C)(C)C)C(=O)N1CCN(C(=O)[C@@H]2CN([C@@H]3CCOC3)C[C@H]2c2ccc(Cl)cc2F)[C@@H](C)C1.

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

The InChIKey is KOATYIKSIAEDSK-KBGMPFKXSA-N. The full InChI is InChI=1S/C29H42ClFN4O4/c1-18-14-33(28(38)26(32-19(2)36)13-29(3,4)5)9-10-35(18)27(37)24-16-34(21-8-11-39-17-21)15-23(24)22-7-6-20(30)12-25(22)31/h6-7,12,18,21,23-24,26H,8-11,13-17H2,1-5H3,(H,32,36)/t18-,21+,23-,24+,26-/m0/s1.

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

N-[(2S)-1-[(3S)-4-[(3S,4R)-4-(4-chloro-2-fluorophenyl)-1-[(3R)-oxolan-3-yl]pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-4,4-dimethyl-1-oxopentan-2-yl]acetamide has a molecular weight of 565.13 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[(3S)-4-[(3S,4R)-4-(4-chloro-2-fluorophenyl)-1-[(3R)-oxolan-3-yl]pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-4,4-dimethyl-1-oxopentan-2-yl]acetamide is sourced from PubChem (CID 138628350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).