[4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-1,2,3,6-tetrahydropyridin-3-yl] N-cyclopropyl-N-[(3-methylphenyl)methyl]carbamate

C32H33F3N2O3 — CID 69381037

About [4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-1,2,3,6-tetrahydropyridin-3-yl] N-cyclopropyl-N-[(3-methylphenyl)methyl]carbamate

[4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-1,2,3,6-tetrahydropyridin-3-yl] N-cyclopropyl-N-[(3-methylphenyl)methyl]carbamate (PubChem CID 69381037) has the molecular formula C32H33F3N2O3 and a molecular weight of 550.62 g/mol. Its IUPAC name is [4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-1,2,3,6-tetrahydropyridin-3-yl] N-cyclopropyl-N-[(3-methylphenyl)methyl]carbamate.

Molecular Properties

• Compound Name: [4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-1,2,3,6-tetrahydropyridin-3-yl] N-cyclopropyl-N-[(3-methylphenyl)methyl]carbamate
• PubChem CID: 69381037
• Molecular Formula: C32H33F3N2O3
• Molecular Weight: 550.62 g/mol
• Exact Mass: 550.24
• IUPAC Name: [4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-1,2,3,6-tetrahydropyridin-3-yl] N-cyclopropyl-N-[(3-methylphenyl)methyl]carbamate
• SMILES: Cc1cccc(CN(C(=O)OC2CNCC=C2c2ccc(CCCOc3c(F)ccc(F)c3F)cc2)C2CC2)c1
• InChI: InChI=1S/C32H33F3N2O3/c1-21-4-2-5-23(18-21)20-37(25-11-12-25)32(38)40-29-19-36-16-15-26(29)24-9-7-22(8-10-24)6-3-17-39-31-28(34)14-13-27(33)30(31)35/h2,4-5,7-10,13-15,18,25,29,36H,3,6,11-12,16-17,19-20H2,1H3
• InChIKey: HUBVLFBNTHMAHB-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 50.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.62
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-1,2,3,6-tetrahydropyridin-3-yl] N-cyclopropyl-N-[(3-methylphenyl)methyl]carbamate?

The IUPAC name of [4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-1,2,3,6-tetrahydropyridin-3-yl] N-cyclopropyl-N-[(3-methylphenyl)methyl]carbamate (CID 69381037) is [4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-1,2,3,6-tetrahydropyridin-3-yl] N-cyclopropyl-N-[(3-methylphenyl)methyl]carbamate.

What is the SMILES notation for [4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-1,2,3,6-tetrahydropyridin-3-yl] N-cyclopropyl-N-[(3-methylphenyl)methyl]carbamate?

The canonical SMILES for [4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-1,2,3,6-tetrahydropyridin-3-yl] N-cyclopropyl-N-[(3-methylphenyl)methyl]carbamate is Cc1cccc(CN(C(=O)OC2CNCC=C2c2ccc(CCCOc3c(F)ccc(F)c3F)cc2)C2CC2)c1.

What is the InChIKey of [4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-1,2,3,6-tetrahydropyridin-3-yl] N-cyclopropyl-N-[(3-methylphenyl)methyl]carbamate?

The InChIKey is HUBVLFBNTHMAHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F3N2O3/c1-21-4-2-5-23(18-21)20-37(25-11-12-25)32(38)40-29-19-36-16-15-26(29)24-9-7-22(8-10-24)6-3-17-39-31-28(34)14-13-27(33)30(31)35/h2,4-5,7-10,13-15,18,25,29,36H,3,6,11-12,16-17,19-20H2,1H3.

What are the key properties of [4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-1,2,3,6-tetrahydropyridin-3-yl] N-cyclopropyl-N-[(3-methylphenyl)methyl]carbamate?

[4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-1,2,3,6-tetrahydropyridin-3-yl] N-cyclopropyl-N-[(3-methylphenyl)methyl]carbamate has a molecular weight of 550.62 g/mol, XLogP of 6.58, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-1,2,3,6-tetrahydropyridin-3-yl] N-cyclopropyl-N-[(3-methylphenyl)methyl]carbamate is sourced from PubChem (CID 69381037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).