(2S)-2-cyclohexyl-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[1-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)imidazol-4-yl]acetamide

C27H37F2N5O2 — CID 54583866

About (2S)-2-cyclohexyl-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[1-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)imidazol-4-yl]acetamide

(2S)-2-cyclohexyl-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[1-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)imidazol-4-yl]acetamide (PubChem CID 54583866) has the molecular formula C27H37F2N5O2 and a molecular weight of 501.62 g/mol. Its IUPAC name is (2S)-2-cyclohexyl-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[1-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)imidazol-4-yl]acetamide.

Molecular Properties

• Compound Name: (2S)-2-cyclohexyl-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[1-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)imidazol-4-yl]acetamide
• PubChem CID: 54583866
• Molecular Formula: C27H37F2N5O2
• Molecular Weight: 501.62 g/mol
• Exact Mass: 501.29
• IUPAC Name: (2S)-2-cyclohexyl-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[1-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)imidazol-4-yl]acetamide
• SMILES: CC(C)(CN1CCCC1)n1cnc(NC(=O)[C@@H](NC(=O)Cc2cc(F)cc(F)c2)C2CCCCC2)c1
• InChI: InChI=1S/C27H37F2N5O2/c1-27(2,17-33-10-6-7-11-33)34-16-23(30-18-34)31-26(36)25(20-8-4-3-5-9-20)32-24(35)14-19-12-21(28)15-22(29)13-19/h12-13,15-16,18,20,25H,3-11,14,17H2,1-2H3,(H,31,36)(H,32,35)/t25-/m0/s1
• InChIKey: NNOFJBXUZPTMFY-VWLOTQADSA-N
• XLogP: 4.24
• TPSA: 79.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.62
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-cyclohexyl-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[1-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)imidazol-4-yl]acetamide?

The IUPAC name of (2S)-2-cyclohexyl-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[1-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)imidazol-4-yl]acetamide (CID 54583866) is (2S)-2-cyclohexyl-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[1-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)imidazol-4-yl]acetamide.

What is the SMILES notation for (2S)-2-cyclohexyl-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[1-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)imidazol-4-yl]acetamide?

The canonical SMILES for (2S)-2-cyclohexyl-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[1-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)imidazol-4-yl]acetamide is CC(C)(CN1CCCC1)n1cnc(NC(=O)[C@@H](NC(=O)Cc2cc(F)cc(F)c2)C2CCCCC2)c1.

What is the InChIKey of (2S)-2-cyclohexyl-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[1-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)imidazol-4-yl]acetamide?

The InChIKey is NNOFJBXUZPTMFY-VWLOTQADSA-N. The full InChI is InChI=1S/C27H37F2N5O2/c1-27(2,17-33-10-6-7-11-33)34-16-23(30-18-34)31-26(36)25(20-8-4-3-5-9-20)32-24(35)14-19-12-21(28)15-22(29)13-19/h12-13,15-16,18,20,25H,3-11,14,17H2,1-2H3,(H,31,36)(H,32,35)/t25-/m0/s1.

What are the key properties of (2S)-2-cyclohexyl-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[1-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)imidazol-4-yl]acetamide?

(2S)-2-cyclohexyl-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[1-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)imidazol-4-yl]acetamide has a molecular weight of 501.62 g/mol, XLogP of 4.24, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-cyclohexyl-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[1-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)imidazol-4-yl]acetamide is sourced from PubChem (CID 54583866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).