[3-chloro-2,6-dimethyl-5-[4-[[methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]phenyl]-4-pyridinyl] N-methyl-N-[2-(methylamino)ethyl]carbamate

C28H32ClF3N4O3 — CID 70875729

About [3-chloro-2,6-dimethyl-5-[4-[[methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]phenyl]-4-pyridinyl] N-methyl-N-[2-(methylamino)ethyl]carbamate

[3-chloro-2,6-dimethyl-5-[4-[[methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]phenyl]-4-pyridinyl] N-methyl-N-[2-(methylamino)ethyl]carbamate (PubChem CID 70875729) has the molecular formula C28H32ClF3N4O3 and a molecular weight of 565.04 g/mol. Its IUPAC name is [3-chloro-2,6-dimethyl-5-[4-[[methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]phenyl]-4-pyridinyl] N-methyl-N-[2-(methylamino)ethyl]carbamate.

Molecular Properties

• Compound Name: [3-chloro-2,6-dimethyl-5-[4-[[methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]phenyl]-4-pyridinyl] N-methyl-N-[2-(methylamino)ethyl]carbamate
• PubChem CID: 70875729
• Molecular Formula: C28H32ClF3N4O3
• Molecular Weight: 565.04 g/mol
• Exact Mass: 564.21
• IUPAC Name: [3-chloro-2,6-dimethyl-5-[4-[[methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]phenyl]-4-pyridinyl] N-methyl-N-[2-(methylamino)ethyl]carbamate
• SMILES: CNCCN(C)C(=O)Oc1c(Cl)c(C)nc(C)c1-c1ccc(CN(C)Cc2ccc(OC(F)(F)F)cc2)cc1
• InChI: InChI=1S/C28H32ClF3N4O3/c1-18-24(26(25(29)19(2)34-18)38-27(37)36(5)15-14-33-3)22-10-6-20(7-11-22)16-35(4)17-21-8-12-23(13-9-21)39-28(30,31)32/h6-13,33H,14-17H2,1-5H3
• InChIKey: SUQDFYPESLEVBT-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 66.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.04
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [3-chloro-2,6-dimethyl-5-[4-[[methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]phenyl]-4-pyridinyl] N-methyl-N-[2-(methylamino)ethyl]carbamate?

The IUPAC name of [3-chloro-2,6-dimethyl-5-[4-[[methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]phenyl]-4-pyridinyl] N-methyl-N-[2-(methylamino)ethyl]carbamate (CID 70875729) is [3-chloro-2,6-dimethyl-5-[4-[[methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]phenyl]-4-pyridinyl] N-methyl-N-[2-(methylamino)ethyl]carbamate.

What is the SMILES notation for [3-chloro-2,6-dimethyl-5-[4-[[methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]phenyl]-4-pyridinyl] N-methyl-N-[2-(methylamino)ethyl]carbamate?

The canonical SMILES for [3-chloro-2,6-dimethyl-5-[4-[[methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]phenyl]-4-pyridinyl] N-methyl-N-[2-(methylamino)ethyl]carbamate is CNCCN(C)C(=O)Oc1c(Cl)c(C)nc(C)c1-c1ccc(CN(C)Cc2ccc(OC(F)(F)F)cc2)cc1.

What is the InChIKey of [3-chloro-2,6-dimethyl-5-[4-[[methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]phenyl]-4-pyridinyl] N-methyl-N-[2-(methylamino)ethyl]carbamate?

The InChIKey is SUQDFYPESLEVBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClF3N4O3/c1-18-24(26(25(29)19(2)34-18)38-27(37)36(5)15-14-33-3)22-10-6-20(7-11-22)16-35(4)17-21-8-12-23(13-9-21)39-28(30,31)32/h6-13,33H,14-17H2,1-5H3.

What are the key properties of [3-chloro-2,6-dimethyl-5-[4-[[methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]phenyl]-4-pyridinyl] N-methyl-N-[2-(methylamino)ethyl]carbamate?

[3-chloro-2,6-dimethyl-5-[4-[[methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]phenyl]-4-pyridinyl] N-methyl-N-[2-(methylamino)ethyl]carbamate has a molecular weight of 565.04 g/mol, XLogP of 6.20, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-chloro-2,6-dimethyl-5-[4-[[methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]phenyl]-4-pyridinyl] N-methyl-N-[2-(methylamino)ethyl]carbamate is sourced from PubChem (CID 70875729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).