3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]propyl N-butylcarbamate

C23H28ClF3N2O5 — CID 68551173

IUPAC3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]propyl N-butylcarbamate
SMILESCCCCNC(=O)OCCCc1ccc(OCCOC)cc1Oc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C23H28ClF3N2O5/c1-3-4-9-28-22(30)33-10-5-6-16-7-8-18(32-12-11-31-2)14-20(16)34-21-19(24)13-17(15-29-21)23(25,26)27/h7-8,13-15H,3-6,9-12H2,1-2H3,(H,28,30)
InChIKeyQFGKTTDRHQPQBU-UHFFFAOYSA-N
MW504.93 g/mol
LogP6.03
Rot. Bonds13

About 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]propyl N-butylcarbamate

3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]propyl N-butylcarbamate (PubChem CID 68551173) has the molecular formula C23H28ClF3N2O5 and a molecular weight of 504.93 g/mol. Its IUPAC name is 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]propyl N-butylcarbamate.

Molecular Properties

Compound Name3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]propyl N-butylcarbamate
PubChem CID68551173
Molecular FormulaC23H28ClF3N2O5
Molecular Weight504.93 g/mol
Exact Mass504.16
IUPAC Name3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]propyl N-butylcarbamate
SMILESCCCCNC(=O)OCCCc1ccc(OCCOC)cc1Oc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C23H28ClF3N2O5/c1-3-4-9-28-22(30)33-10-5-6-16-7-8-18(32-12-11-31-2)14-20(16)34-21-19(24)13-17(15-29-21)23(25,26)27/h7-8,13-15H,3-6,9-12H2,1-2H3,(H,28,30)
InChIKeyQFGKTTDRHQPQBU-UHFFFAOYSA-N
XLogP6.03
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.93
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]propyl N-butylcarbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]propyl N-butylcarbamate?
The IUPAC name of 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]propyl N-butylcarbamate (CID 68551173) is 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]propyl N-butylcarbamate.
What is the SMILES notation for 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]propyl N-butylcarbamate?
The canonical SMILES for 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]propyl N-butylcarbamate is CCCCNC(=O)OCCCc1ccc(OCCOC)cc1Oc1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]propyl N-butylcarbamate?
The InChIKey is QFGKTTDRHQPQBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClF3N2O5/c1-3-4-9-28-22(30)33-10-5-6-16-7-8-18(32-12-11-31-2)14-20(16)34-21-19(24)13-17(15-29-21)23(25,26)27/h7-8,13-15H,3-6,9-12H2,1-2H3,(H,28,30).
What are the key properties of 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]propyl N-butylcarbamate?
3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]propyl N-butylcarbamate has a molecular weight of 504.93 g/mol, XLogP of 6.03, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]propyl N-butylcarbamate is sourced from PubChem (CID 68551173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).