methyl N-[2-[2-methyl-5-[5-[4-[2-(trifluoromethoxy)penta-1,3-dien-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate

C29H35F3N4O5 — CID 123377788

About methyl N-[2-[2-methyl-5-[5-[4-[2-(trifluoromethoxy)penta-1,3-dien-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate

methyl N-[2-[2-methyl-5-[5-[4-[2-(trifluoromethoxy)penta-1,3-dien-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate (PubChem CID 123377788) has the molecular formula C29H35F3N4O5 and a molecular weight of 576.62 g/mol. Its IUPAC name is methyl N-[2-[2-methyl-5-[5-[4-[2-(trifluoromethoxy)penta-1,3-dien-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[2-[2-methyl-5-[5-[4-[2-(trifluoromethoxy)penta-1,3-dien-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
• PubChem CID: 123377788
• Molecular Formula: C29H35F3N4O5
• Molecular Weight: 576.62 g/mol
• Exact Mass: 576.26
• IUPAC Name: methyl N-[2-[2-methyl-5-[5-[4-[2-(trifluoromethoxy)penta-1,3-dien-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
• SMILES: C=C(OC(F)(F)F)C(=CC)c1ccc(-c2cnc(C3CCC(C)N3C(=O)C(NC(=O)OC)C3CCOCC3)[nH]2)cc1
• InChI: InChI=1S/C29H35F3N4O5/c1-5-22(18(3)41-29(30,31)32)19-7-9-20(10-8-19)23-16-33-26(34-23)24-11-6-17(2)36(24)27(37)25(35-28(38)39-4)21-12-14-40-15-13-21/h5,7-10,16-17,21,24-25H,3,6,11-15H2,1-2,4H3,(H,33,34)(H,35,38)
• InChIKey: IFSFIFNVVXUKRA-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 105.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.62
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[2-methyl-5-[5-[4-[2-(trifluoromethoxy)penta-1,3-dien-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?

The IUPAC name of methyl N-[2-[2-methyl-5-[5-[4-[2-(trifluoromethoxy)penta-1,3-dien-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate (CID 123377788) is methyl N-[2-[2-methyl-5-[5-[4-[2-(trifluoromethoxy)penta-1,3-dien-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate.

What is the SMILES notation for methyl N-[2-[2-methyl-5-[5-[4-[2-(trifluoromethoxy)penta-1,3-dien-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?

The canonical SMILES for methyl N-[2-[2-methyl-5-[5-[4-[2-(trifluoromethoxy)penta-1,3-dien-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate is C=C(OC(F)(F)F)C(=CC)c1ccc(-c2cnc(C3CCC(C)N3C(=O)C(NC(=O)OC)C3CCOCC3)[nH]2)cc1.

What is the InChIKey of methyl N-[2-[2-methyl-5-[5-[4-[2-(trifluoromethoxy)penta-1,3-dien-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?

The InChIKey is IFSFIFNVVXUKRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35F3N4O5/c1-5-22(18(3)41-29(30,31)32)19-7-9-20(10-8-19)23-16-33-26(34-23)24-11-6-17(2)36(24)27(37)25(35-28(38)39-4)21-12-14-40-15-13-21/h5,7-10,16-17,21,24-25H,3,6,11-15H2,1-2,4H3,(H,33,34)(H,35,38).

What are the key properties of methyl N-[2-[2-methyl-5-[5-[4-[2-(trifluoromethoxy)penta-1,3-dien-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?

methyl N-[2-[2-methyl-5-[5-[4-[2-(trifluoromethoxy)penta-1,3-dien-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate has a molecular weight of 576.62 g/mol, XLogP of 5.73, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[2-[2-methyl-5-[5-[4-[2-(trifluoromethoxy)penta-1,3-dien-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate is sourced from PubChem (CID 123377788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).