2-chloro-5-cyano-N-[3-[[6-propan-2-yloxy-4-(trifluoromethyl)-2-pyridinyl]oxy]propyl]benzamide

C20H19ClF3N3O3 — CID 23151860

IUPAC2-chloro-5-cyano-N-[3-[[6-propan-2-yloxy-4-(trifluoromethyl)-2-pyridinyl]oxy]propyl]benzamide
SMILESCC(C)Oc1cc(C(F)(F)F)cc(OCCCNC(=O)c2cc(C#N)ccc2Cl)n1
InChIInChI=1S/C20H19ClF3N3O3/c1-12(2)30-18-10-14(20(22,23)24)9-17(27-18)29-7-3-6-26-19(28)15-8-13(11-25)4-5-16(15)21/h4-5,8-10,12H,3,6-7H2,1-2H3,(H,26,28)
InChIKeyLNPPUMXHSNLLIG-UHFFFAOYSA-N
MW441.84 g/mol
LogP4.61
Rot. Bonds8

About 2-chloro-5-cyano-N-[3-[[6-propan-2-yloxy-4-(trifluoromethyl)-2-pyridinyl]oxy]propyl]benzamide

2-chloro-5-cyano-N-[3-[[6-propan-2-yloxy-4-(trifluoromethyl)-2-pyridinyl]oxy]propyl]benzamide (PubChem CID 23151860) has the molecular formula C20H19ClF3N3O3 and a molecular weight of 441.84 g/mol. Its IUPAC name is 2-chloro-5-cyano-N-[3-[[6-propan-2-yloxy-4-(trifluoromethyl)-2-pyridinyl]oxy]propyl]benzamide.

Molecular Properties

Compound Name2-chloro-5-cyano-N-[3-[[6-propan-2-yloxy-4-(trifluoromethyl)-2-pyridinyl]oxy]propyl]benzamide
PubChem CID23151860
Molecular FormulaC20H19ClF3N3O3
Molecular Weight441.84 g/mol
Exact Mass441.11
IUPAC Name2-chloro-5-cyano-N-[3-[[6-propan-2-yloxy-4-(trifluoromethyl)-2-pyridinyl]oxy]propyl]benzamide
SMILESCC(C)Oc1cc(C(F)(F)F)cc(OCCCNC(=O)c2cc(C#N)ccc2Cl)n1
InChIInChI=1S/C20H19ClF3N3O3/c1-12(2)30-18-10-14(20(22,23)24)9-17(27-18)29-7-3-6-26-19(28)15-8-13(11-25)4-5-16(15)21/h4-5,8-10,12H,3,6-7H2,1-2H3,(H,26,28)
InChIKeyLNPPUMXHSNLLIG-UHFFFAOYSA-N
XLogP4.61
TPSA84.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.84
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-cyano-N-[3-[[6-propan-2-yloxy-4-(trifluoromethyl)-2-pyridinyl]oxy]propyl]benzamide?
The IUPAC name of 2-chloro-5-cyano-N-[3-[[6-propan-2-yloxy-4-(trifluoromethyl)-2-pyridinyl]oxy]propyl]benzamide (CID 23151860) is 2-chloro-5-cyano-N-[3-[[6-propan-2-yloxy-4-(trifluoromethyl)-2-pyridinyl]oxy]propyl]benzamide.
What is the SMILES notation for 2-chloro-5-cyano-N-[3-[[6-propan-2-yloxy-4-(trifluoromethyl)-2-pyridinyl]oxy]propyl]benzamide?
The canonical SMILES for 2-chloro-5-cyano-N-[3-[[6-propan-2-yloxy-4-(trifluoromethyl)-2-pyridinyl]oxy]propyl]benzamide is CC(C)Oc1cc(C(F)(F)F)cc(OCCCNC(=O)c2cc(C#N)ccc2Cl)n1.
What is the InChIKey of 2-chloro-5-cyano-N-[3-[[6-propan-2-yloxy-4-(trifluoromethyl)-2-pyridinyl]oxy]propyl]benzamide?
The InChIKey is LNPPUMXHSNLLIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClF3N3O3/c1-12(2)30-18-10-14(20(22,23)24)9-17(27-18)29-7-3-6-26-19(28)15-8-13(11-25)4-5-16(15)21/h4-5,8-10,12H,3,6-7H2,1-2H3,(H,26,28).
What are the key properties of 2-chloro-5-cyano-N-[3-[[6-propan-2-yloxy-4-(trifluoromethyl)-2-pyridinyl]oxy]propyl]benzamide?
2-chloro-5-cyano-N-[3-[[6-propan-2-yloxy-4-(trifluoromethyl)-2-pyridinyl]oxy]propyl]benzamide has a molecular weight of 441.84 g/mol, XLogP of 4.61, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-cyano-N-[3-[[6-propan-2-yloxy-4-(trifluoromethyl)-2-pyridinyl]oxy]propyl]benzamide is sourced from PubChem (CID 23151860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).