N-[4-[(2-chloro-6-fluorophenyl)carbamoyl]-2-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-2-oxopyrrolidine-1-carboxamide

C21H17ClF5N3O4 — CID 175717115

About N-[4-[(2-chloro-6-fluorophenyl)carbamoyl]-2-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-2-oxopyrrolidine-1-carboxamide

N-[4-[(2-chloro-6-fluorophenyl)carbamoyl]-2-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-2-oxopyrrolidine-1-carboxamide (PubChem CID 175717115) has the molecular formula C21H17ClF5N3O4 and a molecular weight of 505.83 g/mol. Its IUPAC name is N-[4-[(2-chloro-6-fluorophenyl)carbamoyl]-2-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-2-oxopyrrolidine-1-carboxamide.

Molecular Properties

• Compound Name: N-[4-[(2-chloro-6-fluorophenyl)carbamoyl]-2-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-2-oxopyrrolidine-1-carboxamide
• PubChem CID: 175717115
• Molecular Formula: C21H17ClF5N3O4
• Molecular Weight: 505.83 g/mol
• Exact Mass: 505.08
• IUPAC Name: N-[4-[(2-chloro-6-fluorophenyl)carbamoyl]-2-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-2-oxopyrrolidine-1-carboxamide
• SMILES: C[C@H](Oc1cc(NC(=O)N2CCCC2=O)c(F)cc1C(=O)Nc1c(F)cccc1Cl)C(F)(F)F
• InChI: InChI=1S/C21H17ClF5N3O4/c1-10(21(25,26)27)34-16-9-15(28-20(33)30-7-3-6-17(30)31)14(24)8-11(16)19(32)29-18-12(22)4-2-5-13(18)23/h2,4-5,8-10H,3,6-7H2,1H3,(H,28,33)(H,29,32)/t10-/m0/s1
• InChIKey: CMQFUVOQKCJCDO-JTQLQIEISA-N
• XLogP: 5.35
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.83
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2-chloro-6-fluorophenyl)carbamoyl]-2-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-2-oxopyrrolidine-1-carboxamide?

The IUPAC name of N-[4-[(2-chloro-6-fluorophenyl)carbamoyl]-2-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-2-oxopyrrolidine-1-carboxamide (CID 175717115) is N-[4-[(2-chloro-6-fluorophenyl)carbamoyl]-2-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-2-oxopyrrolidine-1-carboxamide.

What is the SMILES notation for N-[4-[(2-chloro-6-fluorophenyl)carbamoyl]-2-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-2-oxopyrrolidine-1-carboxamide?

The canonical SMILES for N-[4-[(2-chloro-6-fluorophenyl)carbamoyl]-2-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-2-oxopyrrolidine-1-carboxamide is C[C@H](Oc1cc(NC(=O)N2CCCC2=O)c(F)cc1C(=O)Nc1c(F)cccc1Cl)C(F)(F)F.

What is the InChIKey of N-[4-[(2-chloro-6-fluorophenyl)carbamoyl]-2-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-2-oxopyrrolidine-1-carboxamide?

The InChIKey is CMQFUVOQKCJCDO-JTQLQIEISA-N. The full InChI is InChI=1S/C21H17ClF5N3O4/c1-10(21(25,26)27)34-16-9-15(28-20(33)30-7-3-6-17(30)31)14(24)8-11(16)19(32)29-18-12(22)4-2-5-13(18)23/h2,4-5,8-10H,3,6-7H2,1H3,(H,28,33)(H,29,32)/t10-/m0/s1.

What are the key properties of N-[4-[(2-chloro-6-fluorophenyl)carbamoyl]-2-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-2-oxopyrrolidine-1-carboxamide?

N-[4-[(2-chloro-6-fluorophenyl)carbamoyl]-2-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-2-oxopyrrolidine-1-carboxamide has a molecular weight of 505.83 g/mol, XLogP of 5.35, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(2-chloro-6-fluorophenyl)carbamoyl]-2-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-2-oxopyrrolidine-1-carboxamide is sourced from PubChem (CID 175717115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).