1-butyl-N-[1-(3,5-difluorophenyl)-3-[(2S)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-2-yl]propan-2-yl]-5-oxopyrrolidine-3-carboxamide

C27H37F2N5O5S — CID 70337573

About 1-butyl-N-[1-(3,5-difluorophenyl)-3-[(2S)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-2-yl]propan-2-yl]-5-oxopyrrolidine-3-carboxamide

1-butyl-N-[1-(3,5-difluorophenyl)-3-[(2S)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-2-yl]propan-2-yl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 70337573) has the molecular formula C27H37F2N5O5S and a molecular weight of 581.69 g/mol. Its IUPAC name is 1-butyl-N-[1-(3,5-difluorophenyl)-3-[(2S)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-2-yl]propan-2-yl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-butyl-N-[1-(3,5-difluorophenyl)-3-[(2S)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-2-yl]propan-2-yl]-5-oxopyrrolidine-3-carboxamide
• PubChem CID: 70337573
• Molecular Formula: C27H37F2N5O5S
• Molecular Weight: 581.69 g/mol
• Exact Mass: 581.25
• IUPAC Name: 1-butyl-N-[1-(3,5-difluorophenyl)-3-[(2S)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-2-yl]propan-2-yl]-5-oxopyrrolidine-3-carboxamide
• SMILES: CCCCN1CC(C(=O)NC(Cc2cc(F)cc(F)c2)C[C@H]2CN(S(=O)(=O)c3c(C)noc3C)CCN2)CC1=O
• InChI: InChI=1S/C27H37F2N5O5S/c1-4-5-7-33-15-20(12-25(33)35)27(36)31-23(11-19-9-21(28)13-22(29)10-19)14-24-16-34(8-6-30-24)40(37,38)26-17(2)32-39-18(26)3/h9-10,13,20,23-24,30H,4-8,11-12,14-16H2,1-3H3,(H,31,36)/t20?,23?,24-/m0/s1
• InChIKey: UMKCNYWEFDEZKP-BOYUCYPVSA-N
• XLogP: 2.30
• TPSA: 124.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.69
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-butyl-N-[1-(3,5-difluorophenyl)-3-[(2S)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-2-yl]propan-2-yl]-5-oxopyrrolidine-3-carboxamide?

The IUPAC name of 1-butyl-N-[1-(3,5-difluorophenyl)-3-[(2S)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-2-yl]propan-2-yl]-5-oxopyrrolidine-3-carboxamide (CID 70337573) is 1-butyl-N-[1-(3,5-difluorophenyl)-3-[(2S)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-2-yl]propan-2-yl]-5-oxopyrrolidine-3-carboxamide.

What is the SMILES notation for 1-butyl-N-[1-(3,5-difluorophenyl)-3-[(2S)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-2-yl]propan-2-yl]-5-oxopyrrolidine-3-carboxamide?

The canonical SMILES for 1-butyl-N-[1-(3,5-difluorophenyl)-3-[(2S)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-2-yl]propan-2-yl]-5-oxopyrrolidine-3-carboxamide is CCCCN1CC(C(=O)NC(Cc2cc(F)cc(F)c2)C[C@H]2CN(S(=O)(=O)c3c(C)noc3C)CCN2)CC1=O.

What is the InChIKey of 1-butyl-N-[1-(3,5-difluorophenyl)-3-[(2S)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-2-yl]propan-2-yl]-5-oxopyrrolidine-3-carboxamide?

The InChIKey is UMKCNYWEFDEZKP-BOYUCYPVSA-N. The full InChI is InChI=1S/C27H37F2N5O5S/c1-4-5-7-33-15-20(12-25(33)35)27(36)31-23(11-19-9-21(28)13-22(29)10-19)14-24-16-34(8-6-30-24)40(37,38)26-17(2)32-39-18(26)3/h9-10,13,20,23-24,30H,4-8,11-12,14-16H2,1-3H3,(H,31,36)/t20?,23?,24-/m0/s1.

What are the key properties of 1-butyl-N-[1-(3,5-difluorophenyl)-3-[(2S)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-2-yl]propan-2-yl]-5-oxopyrrolidine-3-carboxamide?

1-butyl-N-[1-(3,5-difluorophenyl)-3-[(2S)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-2-yl]propan-2-yl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 581.69 g/mol, XLogP of 2.30, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butyl-N-[1-(3,5-difluorophenyl)-3-[(2S)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-2-yl]propan-2-yl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 70337573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).