2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]-N-[4-(4-nitrophenoxy)phenyl]propanamide

C27H19ClF3N3O6 — CID 14498586

IUPAC2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]-N-[4-(4-nitrophenoxy)phenyl]propanamide
SMILESCC(Oc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1)C(=O)Nc1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C27H19ClF3N3O6/c1-16(25(35)33-18-2-6-21(7-3-18)39-22-8-4-19(5-9-22)34(36)37)38-20-10-12-23(13-11-20)40-26-24(28)14-17(15-32-26)27(29,30)31/h2-16H,1H3,(H,33,35)
InChIKeyATPVZEOTPKCPJM-UHFFFAOYSA-N
MW573.91 g/mol
LogP7.65
Rot. Bonds9

About 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]-N-[4-(4-nitrophenoxy)phenyl]propanamide

2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]-N-[4-(4-nitrophenoxy)phenyl]propanamide (PubChem CID 14498586) has the molecular formula C27H19ClF3N3O6 and a molecular weight of 573.91 g/mol. Its IUPAC name is 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]-N-[4-(4-nitrophenoxy)phenyl]propanamide.

Molecular Properties

Compound Name2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]-N-[4-(4-nitrophenoxy)phenyl]propanamide
PubChem CID14498586
Molecular FormulaC27H19ClF3N3O6
Molecular Weight573.91 g/mol
Exact Mass573.09
IUPAC Name2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]-N-[4-(4-nitrophenoxy)phenyl]propanamide
SMILESCC(Oc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1)C(=O)Nc1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C27H19ClF3N3O6/c1-16(25(35)33-18-2-6-21(7-3-18)39-22-8-4-19(5-9-22)34(36)37)38-20-10-12-23(13-11-20)40-26-24(28)14-17(15-32-26)27(29,30)31/h2-16H,1H3,(H,33,35)
InChIKeyATPVZEOTPKCPJM-UHFFFAOYSA-N
XLogP7.65
TPSA112.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.91
LogP ≤ 57.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]-N-[4-(4-nitrophenoxy)phenyl]propanamide?
The IUPAC name of 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]-N-[4-(4-nitrophenoxy)phenyl]propanamide (CID 14498586) is 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]-N-[4-(4-nitrophenoxy)phenyl]propanamide.
What is the SMILES notation for 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]-N-[4-(4-nitrophenoxy)phenyl]propanamide?
The canonical SMILES for 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]-N-[4-(4-nitrophenoxy)phenyl]propanamide is CC(Oc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1)C(=O)Nc1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]-N-[4-(4-nitrophenoxy)phenyl]propanamide?
The InChIKey is ATPVZEOTPKCPJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19ClF3N3O6/c1-16(25(35)33-18-2-6-21(7-3-18)39-22-8-4-19(5-9-22)34(36)37)38-20-10-12-23(13-11-20)40-26-24(28)14-17(15-32-26)27(29,30)31/h2-16H,1H3,(H,33,35).
What are the key properties of 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]-N-[4-(4-nitrophenoxy)phenyl]propanamide?
2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]-N-[4-(4-nitrophenoxy)phenyl]propanamide has a molecular weight of 573.91 g/mol, XLogP of 7.65, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]-N-[4-(4-nitrophenoxy)phenyl]propanamide is sourced from PubChem (CID 14498586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).