1-(3-chlorophenyl)-N-[[6-methoxy-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]ethanamine

C22H20ClF3N2O — CID 75112905

IUPAC1-(3-chlorophenyl)-N-[[6-methoxy-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]ethanamine
SMILESCOc1ncc(CNC(C)c2cccc(Cl)c2)cc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H20ClF3N2O/c1-14(17-4-3-5-19(23)11-17)27-12-15-10-20(21(29-2)28-13-15)16-6-8-18(9-7-16)22(24,25)26/h3-11,13-14,27H,12H2,1-2H3
InChIKeyMGNAWERZEAZSMO-UHFFFAOYSA-N
MW420.86 g/mol
LogP6.28
Rot. Bonds6

About 1-(3-chlorophenyl)-N-[[6-methoxy-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]ethanamine

1-(3-chlorophenyl)-N-[[6-methoxy-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]ethanamine (PubChem CID 75112905) has the molecular formula C22H20ClF3N2O and a molecular weight of 420.86 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-N-[[6-methoxy-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]ethanamine.

Molecular Properties

Compound Name1-(3-chlorophenyl)-N-[[6-methoxy-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]ethanamine
PubChem CID75112905
Molecular FormulaC22H20ClF3N2O
Molecular Weight420.86 g/mol
Exact Mass420.12
IUPAC Name1-(3-chlorophenyl)-N-[[6-methoxy-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]ethanamine
SMILESCOc1ncc(CNC(C)c2cccc(Cl)c2)cc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H20ClF3N2O/c1-14(17-4-3-5-19(23)11-17)27-12-15-10-20(21(29-2)28-13-15)16-6-8-18(9-7-16)22(24,25)26/h3-11,13-14,27H,12H2,1-2H3
InChIKeyMGNAWERZEAZSMO-UHFFFAOYSA-N
XLogP6.28
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.86
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-N-[[6-methoxy-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]ethanamine?
The IUPAC name of 1-(3-chlorophenyl)-N-[[6-methoxy-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]ethanamine (CID 75112905) is 1-(3-chlorophenyl)-N-[[6-methoxy-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]ethanamine.
What is the SMILES notation for 1-(3-chlorophenyl)-N-[[6-methoxy-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]ethanamine?
The canonical SMILES for 1-(3-chlorophenyl)-N-[[6-methoxy-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]ethanamine is COc1ncc(CNC(C)c2cccc(Cl)c2)cc1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-(3-chlorophenyl)-N-[[6-methoxy-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]ethanamine?
The InChIKey is MGNAWERZEAZSMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF3N2O/c1-14(17-4-3-5-19(23)11-17)27-12-15-10-20(21(29-2)28-13-15)16-6-8-18(9-7-16)22(24,25)26/h3-11,13-14,27H,12H2,1-2H3.
What are the key properties of 1-(3-chlorophenyl)-N-[[6-methoxy-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]ethanamine?
1-(3-chlorophenyl)-N-[[6-methoxy-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]ethanamine has a molecular weight of 420.86 g/mol, XLogP of 6.28, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-N-[[6-methoxy-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]ethanamine is sourced from PubChem (CID 75112905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).