N-[(3S,4S)-4-(5,6-dihydro-4H-cyclopenta[b]thiophen-6-yloxy)-1-(oxepan-4-yl)pyrrolidin-3-yl]-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide

C27H31F3N4O3S — CID 59150641

About N-[(3S,4S)-4-(5,6-dihydro-4H-cyclopenta[b]thiophen-6-yloxy)-1-(oxepan-4-yl)pyrrolidin-3-yl]-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide

N-[(3S,4S)-4-(5,6-dihydro-4H-cyclopenta[b]thiophen-6-yloxy)-1-(oxepan-4-yl)pyrrolidin-3-yl]-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide (PubChem CID 59150641) has the molecular formula C27H31F3N4O3S and a molecular weight of 548.63 g/mol. Its IUPAC name is N-[(3S,4S)-4-(5,6-dihydro-4H-cyclopenta[b]thiophen-6-yloxy)-1-(oxepan-4-yl)pyrrolidin-3-yl]-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[(3S,4S)-4-(5,6-dihydro-4H-cyclopenta[b]thiophen-6-yloxy)-1-(oxepan-4-yl)pyrrolidin-3-yl]-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide
• PubChem CID: 59150641
• Molecular Formula: C27H31F3N4O3S
• Molecular Weight: 548.63 g/mol
• Exact Mass: 548.21
• IUPAC Name: N-[(3S,4S)-4-(5,6-dihydro-4H-cyclopenta[b]thiophen-6-yloxy)-1-(oxepan-4-yl)pyrrolidin-3-yl]-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide
• SMILES: O=C(Cc1nc2c(C(F)(F)F)cccc2[nH]1)N[C@H]1CN(C2CCCOCC2)C[C@@H]1OC1CCc2ccsc21
• InChI: InChI=1S/C27H31F3N4O3S/c28-27(29,30)18-4-1-5-19-25(18)33-23(31-19)13-24(35)32-20-14-34(17-3-2-10-36-11-8-17)15-22(20)37-21-7-6-16-9-12-38-26(16)21/h1,4-5,9,12,17,20-22H,2-3,6-8,10-11,13-15H2,(H,31,33)(H,32,35)/t17?,20-,21?,22-/m0/s1
• InChIKey: PPXSJMHQQPQJOI-DZPQHKDMSA-N
• XLogP: 4.63
• TPSA: 79.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.63
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4S)-4-(5,6-dihydro-4H-cyclopenta[b]thiophen-6-yloxy)-1-(oxepan-4-yl)pyrrolidin-3-yl]-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide?

The IUPAC name of N-[(3S,4S)-4-(5,6-dihydro-4H-cyclopenta[b]thiophen-6-yloxy)-1-(oxepan-4-yl)pyrrolidin-3-yl]-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide (CID 59150641) is N-[(3S,4S)-4-(5,6-dihydro-4H-cyclopenta[b]thiophen-6-yloxy)-1-(oxepan-4-yl)pyrrolidin-3-yl]-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide.

What is the SMILES notation for N-[(3S,4S)-4-(5,6-dihydro-4H-cyclopenta[b]thiophen-6-yloxy)-1-(oxepan-4-yl)pyrrolidin-3-yl]-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide?

The canonical SMILES for N-[(3S,4S)-4-(5,6-dihydro-4H-cyclopenta[b]thiophen-6-yloxy)-1-(oxepan-4-yl)pyrrolidin-3-yl]-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide is O=C(Cc1nc2c(C(F)(F)F)cccc2[nH]1)N[C@H]1CN(C2CCCOCC2)C[C@@H]1OC1CCc2ccsc21.

What is the InChIKey of N-[(3S,4S)-4-(5,6-dihydro-4H-cyclopenta[b]thiophen-6-yloxy)-1-(oxepan-4-yl)pyrrolidin-3-yl]-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide?

The InChIKey is PPXSJMHQQPQJOI-DZPQHKDMSA-N. The full InChI is InChI=1S/C27H31F3N4O3S/c28-27(29,30)18-4-1-5-19-25(18)33-23(31-19)13-24(35)32-20-14-34(17-3-2-10-36-11-8-17)15-22(20)37-21-7-6-16-9-12-38-26(16)21/h1,4-5,9,12,17,20-22H,2-3,6-8,10-11,13-15H2,(H,31,33)(H,32,35)/t17?,20-,21?,22-/m0/s1.

What are the key properties of N-[(3S,4S)-4-(5,6-dihydro-4H-cyclopenta[b]thiophen-6-yloxy)-1-(oxepan-4-yl)pyrrolidin-3-yl]-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide?

N-[(3S,4S)-4-(5,6-dihydro-4H-cyclopenta[b]thiophen-6-yloxy)-1-(oxepan-4-yl)pyrrolidin-3-yl]-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide has a molecular weight of 548.63 g/mol, XLogP of 4.63, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,4S)-4-(5,6-dihydro-4H-cyclopenta[b]thiophen-6-yloxy)-1-(oxepan-4-yl)pyrrolidin-3-yl]-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide is sourced from PubChem (CID 59150641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).