1,1,1-trifluoropropan-2-yl N-[4-[3-cyano-1-cyclobutyl-5-(3-imidazol-1-ylpropoxy)indol-2-yl]phenyl]carbamate

C29H28F3N5O3 — CID 59426336

About 1,1,1-trifluoropropan-2-yl N-[4-[3-cyano-1-cyclobutyl-5-(3-imidazol-1-ylpropoxy)indol-2-yl]phenyl]carbamate

1,1,1-trifluoropropan-2-yl N-[4-[3-cyano-1-cyclobutyl-5-(3-imidazol-1-ylpropoxy)indol-2-yl]phenyl]carbamate (PubChem CID 59426336) has the molecular formula C29H28F3N5O3 and a molecular weight of 551.57 g/mol. Its IUPAC name is 1,1,1-trifluoropropan-2-yl N-[4-[3-cyano-1-cyclobutyl-5-(3-imidazol-1-ylpropoxy)indol-2-yl]phenyl]carbamate.

Molecular Properties

• Compound Name: 1,1,1-trifluoropropan-2-yl N-[4-[3-cyano-1-cyclobutyl-5-(3-imidazol-1-ylpropoxy)indol-2-yl]phenyl]carbamate
• PubChem CID: 59426336
• Molecular Formula: C29H28F3N5O3
• Molecular Weight: 551.57 g/mol
• Exact Mass: 551.21
• IUPAC Name: 1,1,1-trifluoropropan-2-yl N-[4-[3-cyano-1-cyclobutyl-5-(3-imidazol-1-ylpropoxy)indol-2-yl]phenyl]carbamate
• SMILES: CC(OC(=O)Nc1ccc(-c2c(C#N)c3cc(OCCCn4ccnc4)ccc3n2C2CCC2)cc1)C(F)(F)F
• InChI: InChI=1S/C29H28F3N5O3/c1-19(29(30,31)32)40-28(38)35-21-8-6-20(7-9-21)27-25(17-33)24-16-23(39-15-3-13-36-14-12-34-18-36)10-11-26(24)37(27)22-4-2-5-22/h6-12,14,16,18-19,22H,2-5,13,15H2,1H3,(H,35,38)
• InChIKey: CHNNGJBRAHEDPR-UHFFFAOYSA-N
• XLogP: 7.07
• TPSA: 94.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.57
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoropropan-2-yl N-[4-[3-cyano-1-cyclobutyl-5-(3-imidazol-1-ylpropoxy)indol-2-yl]phenyl]carbamate?

The IUPAC name of 1,1,1-trifluoropropan-2-yl N-[4-[3-cyano-1-cyclobutyl-5-(3-imidazol-1-ylpropoxy)indol-2-yl]phenyl]carbamate (CID 59426336) is 1,1,1-trifluoropropan-2-yl N-[4-[3-cyano-1-cyclobutyl-5-(3-imidazol-1-ylpropoxy)indol-2-yl]phenyl]carbamate.

What is the SMILES notation for 1,1,1-trifluoropropan-2-yl N-[4-[3-cyano-1-cyclobutyl-5-(3-imidazol-1-ylpropoxy)indol-2-yl]phenyl]carbamate?

The canonical SMILES for 1,1,1-trifluoropropan-2-yl N-[4-[3-cyano-1-cyclobutyl-5-(3-imidazol-1-ylpropoxy)indol-2-yl]phenyl]carbamate is CC(OC(=O)Nc1ccc(-c2c(C#N)c3cc(OCCCn4ccnc4)ccc3n2C2CCC2)cc1)C(F)(F)F.

What is the InChIKey of 1,1,1-trifluoropropan-2-yl N-[4-[3-cyano-1-cyclobutyl-5-(3-imidazol-1-ylpropoxy)indol-2-yl]phenyl]carbamate?

The InChIKey is CHNNGJBRAHEDPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N5O3/c1-19(29(30,31)32)40-28(38)35-21-8-6-20(7-9-21)27-25(17-33)24-16-23(39-15-3-13-36-14-12-34-18-36)10-11-26(24)37(27)22-4-2-5-22/h6-12,14,16,18-19,22H,2-5,13,15H2,1H3,(H,35,38).

What are the key properties of 1,1,1-trifluoropropan-2-yl N-[4-[3-cyano-1-cyclobutyl-5-(3-imidazol-1-ylpropoxy)indol-2-yl]phenyl]carbamate?

1,1,1-trifluoropropan-2-yl N-[4-[3-cyano-1-cyclobutyl-5-(3-imidazol-1-ylpropoxy)indol-2-yl]phenyl]carbamate has a molecular weight of 551.57 g/mol, XLogP of 7.07, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,1-trifluoropropan-2-yl N-[4-[3-cyano-1-cyclobutyl-5-(3-imidazol-1-ylpropoxy)indol-2-yl]phenyl]carbamate is sourced from PubChem (CID 59426336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).