trans-(2S,5S)-11-[1-(difluoromethyl)pyrazole-3-carbonyl]-2-[(4-methoxyphenyl)methyl]-4,5-dimethyl-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione

C26H34F2N6O5 — CID 135088117

About trans-(2S,5S)-11-[1-(difluoromethyl)pyrazole-3-carbonyl]-2-[(4-methoxyphenyl)methyl]-4,5-dimethyl-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione

trans-(2S,5S)-11-[1-(difluoromethyl)pyrazole-3-carbonyl]-2-[(4-methoxyphenyl)methyl]-4,5-dimethyl-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione (PubChem CID 135088117) has the molecular formula C26H34F2N6O5 and a molecular weight of 548.59 g/mol. Its IUPAC name is trans-(2S,5S)-11-[1-(difluoromethyl)pyrazole-3-carbonyl]-2-[(4-methoxyphenyl)methyl]-4,5-dimethyl-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione.

Molecular Properties

• Compound Name: trans-(2S,5S)-11-[1-(difluoromethyl)pyrazole-3-carbonyl]-2-[(4-methoxyphenyl)methyl]-4,5-dimethyl-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione
• PubChem CID: 135088117
• Molecular Formula: C26H34F2N6O5
• Molecular Weight: 548.59 g/mol
• Exact Mass: 548.26
• IUPAC Name: trans-(2S,5S)-11-[1-(difluoromethyl)pyrazole-3-carbonyl]-2-[(4-methoxyphenyl)methyl]-4,5-dimethyl-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione
• SMILES: COc1ccc(C[C@@H]2NC(=O)CCCN(C(=O)c3ccn(C(F)F)n3)CCCNC(=O)[C@H](C)N(C)C2=O)cc1
• InChI: InChI=1S/C26H34F2N6O5/c1-17-23(36)29-12-5-14-33(25(38)20-11-15-34(31-20)26(27)28)13-4-6-22(35)30-21(24(37)32(17)2)16-18-7-9-19(39-3)10-8-18/h7-11,15,17,21,26H,4-6,12-14,16H2,1-3H3,(H,29,36)(H,30,35)/t17-,21-/m0/s1
• InChIKey: HNGPRKJHVJASAA-UWJYYQICSA-N
• XLogP: 1.60
• TPSA: 125.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.59
LogP ≤ 5	1.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of trans-(2S,5S)-11-[1-(difluoromethyl)pyrazole-3-carbonyl]-2-[(4-methoxyphenyl)methyl]-4,5-dimethyl-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione?

The IUPAC name of trans-(2S,5S)-11-[1-(difluoromethyl)pyrazole-3-carbonyl]-2-[(4-methoxyphenyl)methyl]-4,5-dimethyl-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione (CID 135088117) is trans-(2S,5S)-11-[1-(difluoromethyl)pyrazole-3-carbonyl]-2-[(4-methoxyphenyl)methyl]-4,5-dimethyl-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione.

What is the SMILES notation for trans-(2S,5S)-11-[1-(difluoromethyl)pyrazole-3-carbonyl]-2-[(4-methoxyphenyl)methyl]-4,5-dimethyl-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione?

The canonical SMILES for trans-(2S,5S)-11-[1-(difluoromethyl)pyrazole-3-carbonyl]-2-[(4-methoxyphenyl)methyl]-4,5-dimethyl-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione is COc1ccc(C[C@@H]2NC(=O)CCCN(C(=O)c3ccn(C(F)F)n3)CCCNC(=O)[C@H](C)N(C)C2=O)cc1.

What is the InChIKey of trans-(2S,5S)-11-[1-(difluoromethyl)pyrazole-3-carbonyl]-2-[(4-methoxyphenyl)methyl]-4,5-dimethyl-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione?

The InChIKey is HNGPRKJHVJASAA-UWJYYQICSA-N. The full InChI is InChI=1S/C26H34F2N6O5/c1-17-23(36)29-12-5-14-33(25(38)20-11-15-34(31-20)26(27)28)13-4-6-22(35)30-21(24(37)32(17)2)16-18-7-9-19(39-3)10-8-18/h7-11,15,17,21,26H,4-6,12-14,16H2,1-3H3,(H,29,36)(H,30,35)/t17-,21-/m0/s1.

What are the key properties of trans-(2S,5S)-11-[1-(difluoromethyl)pyrazole-3-carbonyl]-2-[(4-methoxyphenyl)methyl]-4,5-dimethyl-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione?

trans-(2S,5S)-11-[1-(difluoromethyl)pyrazole-3-carbonyl]-2-[(4-methoxyphenyl)methyl]-4,5-dimethyl-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione has a molecular weight of 548.59 g/mol, XLogP of 1.60, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(2S,5S)-11-[1-(difluoromethyl)pyrazole-3-carbonyl]-2-[(4-methoxyphenyl)methyl]-4,5-dimethyl-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione is sourced from PubChem (CID 135088117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).