1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-N-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methyl]ethanamine

C34H24ClF7N2O — CID 58920125

IUPAC1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-N-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methyl]ethanamine
SMILESFc1cc(C(F)(F)F)cc(C(Cc2ccccc2)(NCc2cccc(Oc3cccc(C(F)(F)F)c3)c2)c2ccc(Cl)cn2)c1
InChIInChI=1S/C34H24ClF7N2O/c35-27-12-13-31(43-21-27)32(19-22-6-2-1-3-7-22,25-15-26(34(40,41)42)17-28(36)16-25)44-20-23-8-4-10-29(14-23)45-30-11-5-9-24(18-30)33(37,38)39/h1-18,21,44H,19-20H2
InChIKeyQTEKIMYQHWXOJK-UHFFFAOYSA-N
MW645.02 g/mol
LogP9.98
Rot. Bonds9

About 1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-N-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methyl]ethanamine

1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-N-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methyl]ethanamine (PubChem CID 58920125) has the molecular formula C34H24ClF7N2O and a molecular weight of 645.02 g/mol. Its IUPAC name is 1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-N-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methyl]ethanamine.

Molecular Properties

Compound Name1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-N-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methyl]ethanamine
PubChem CID58920125
Molecular FormulaC34H24ClF7N2O
Molecular Weight645.02 g/mol
Exact Mass644.15
IUPAC Name1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-N-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methyl]ethanamine
SMILESFc1cc(C(F)(F)F)cc(C(Cc2ccccc2)(NCc2cccc(Oc3cccc(C(F)(F)F)c3)c2)c2ccc(Cl)cn2)c1
InChIInChI=1S/C34H24ClF7N2O/c35-27-12-13-31(43-21-27)32(19-22-6-2-1-3-7-22,25-15-26(34(40,41)42)17-28(36)16-25)44-20-23-8-4-10-29(14-23)45-30-11-5-9-24(18-30)33(37,38)39/h1-18,21,44H,19-20H2
InChIKeyQTEKIMYQHWXOJK-UHFFFAOYSA-N
XLogP9.98
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.02
LogP ≤ 59.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-N-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methyl]ethanamine?
The IUPAC name of 1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-N-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methyl]ethanamine (CID 58920125) is 1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-N-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methyl]ethanamine.
What is the SMILES notation for 1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-N-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methyl]ethanamine?
The canonical SMILES for 1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-N-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methyl]ethanamine is Fc1cc(C(F)(F)F)cc(C(Cc2ccccc2)(NCc2cccc(Oc3cccc(C(F)(F)F)c3)c2)c2ccc(Cl)cn2)c1.
What is the InChIKey of 1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-N-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methyl]ethanamine?
The InChIKey is QTEKIMYQHWXOJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H24ClF7N2O/c35-27-12-13-31(43-21-27)32(19-22-6-2-1-3-7-22,25-15-26(34(40,41)42)17-28(36)16-25)44-20-23-8-4-10-29(14-23)45-30-11-5-9-24(18-30)33(37,38)39/h1-18,21,44H,19-20H2.
What are the key properties of 1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-N-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methyl]ethanamine?
1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-N-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methyl]ethanamine has a molecular weight of 645.02 g/mol, XLogP of 9.98, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-N-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methyl]ethanamine is sourced from PubChem (CID 58920125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).