N-[3-[3-[[2-(aminomethyl)-4-pyridinyl]oxy]phenyl]propyl]-4-chloro-3-(trifluoromethyl)benzamide

C23H21ClF3N3O2 — CID 25049934

IUPACN-[3-[3-[[2-(aminomethyl)-4-pyridinyl]oxy]phenyl]propyl]-4-chloro-3-(trifluoromethyl)benzamide
SMILESNCc1cc(Oc2cccc(CCCNC(=O)c3ccc(Cl)c(C(F)(F)F)c3)c2)ccn1
InChIInChI=1S/C23H21ClF3N3O2/c24-21-7-6-16(12-20(21)23(25,26)27)22(31)30-9-2-4-15-3-1-5-18(11-15)32-19-8-10-29-17(13-19)14-28/h1,3,5-8,10-13H,2,4,9,14,28H2,(H,30,31)
InChIKeySONOUNWWJOGJKQ-UHFFFAOYSA-N
MW463.89 g/mol
LogP5.37
Rot. Bonds8

About N-[3-[3-[[2-(aminomethyl)-4-pyridinyl]oxy]phenyl]propyl]-4-chloro-3-(trifluoromethyl)benzamide

N-[3-[3-[[2-(aminomethyl)-4-pyridinyl]oxy]phenyl]propyl]-4-chloro-3-(trifluoromethyl)benzamide (PubChem CID 25049934) has the molecular formula C23H21ClF3N3O2 and a molecular weight of 463.89 g/mol. Its IUPAC name is N-[3-[3-[[2-(aminomethyl)-4-pyridinyl]oxy]phenyl]propyl]-4-chloro-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[3-[[2-(aminomethyl)-4-pyridinyl]oxy]phenyl]propyl]-4-chloro-3-(trifluoromethyl)benzamide
PubChem CID25049934
Molecular FormulaC23H21ClF3N3O2
Molecular Weight463.89 g/mol
Exact Mass463.13
IUPAC NameN-[3-[3-[[2-(aminomethyl)-4-pyridinyl]oxy]phenyl]propyl]-4-chloro-3-(trifluoromethyl)benzamide
SMILESNCc1cc(Oc2cccc(CCCNC(=O)c3ccc(Cl)c(C(F)(F)F)c3)c2)ccn1
InChIInChI=1S/C23H21ClF3N3O2/c24-21-7-6-16(12-20(21)23(25,26)27)22(31)30-9-2-4-15-3-1-5-18(11-15)32-19-8-10-29-17(13-19)14-28/h1,3,5-8,10-13H,2,4,9,14,28H2,(H,30,31)
InChIKeySONOUNWWJOGJKQ-UHFFFAOYSA-N
XLogP5.37
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.89
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 N-[3-[3-[[2-(aminomethyl)-4-pyridinyl]oxy]phenyl]propyl]-4-chloro-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[3-[[2-(aminomethyl)-4-pyridinyl]oxy]phenyl]propyl]-4-chloro-3-(trifluoromethyl)benzamide (CID 25049934) is N-[3-[3-[[2-(aminomethyl)-4-pyridinyl]oxy]phenyl]propyl]-4-chloro-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[3-[[2-(aminomethyl)-4-pyridinyl]oxy]phenyl]propyl]-4-chloro-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[3-[[2-(aminomethyl)-4-pyridinyl]oxy]phenyl]propyl]-4-chloro-3-(trifluoromethyl)benzamide is NCc1cc(Oc2cccc(CCCNC(=O)c3ccc(Cl)c(C(F)(F)F)c3)c2)ccn1.
What is the InChIKey of N-[3-[3-[[2-(aminomethyl)-4-pyridinyl]oxy]phenyl]propyl]-4-chloro-3-(trifluoromethyl)benzamide?
The InChIKey is SONOUNWWJOGJKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClF3N3O2/c24-21-7-6-16(12-20(21)23(25,26)27)22(31)30-9-2-4-15-3-1-5-18(11-15)32-19-8-10-29-17(13-19)14-28/h1,3,5-8,10-13H,2,4,9,14,28H2,(H,30,31).
What are the key properties of N-[3-[3-[[2-(aminomethyl)-4-pyridinyl]oxy]phenyl]propyl]-4-chloro-3-(trifluoromethyl)benzamide?
N-[3-[3-[[2-(aminomethyl)-4-pyridinyl]oxy]phenyl]propyl]-4-chloro-3-(trifluoromethyl)benzamide has a molecular weight of 463.89 g/mol, XLogP of 5.37, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[[2-(aminomethyl)-4-pyridinyl]oxy]phenyl]propyl]-4-chloro-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 25049934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).