N-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-1-[6-(trifluoromethyl)-3,4-dihydro-2H-chromen-2-yl]methanamine

C23H20F4N2O — CID 19079486

IUPACN-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-1-[6-(trifluoromethyl)-3,4-dihydro-2H-chromen-2-yl]methanamine
SMILESFc1ccc(-c2cncc(CNCC3CCc4cc(C(F)(F)F)ccc4O3)c2)cc1
InChIInChI=1S/C23H20F4N2O/c24-20-5-1-16(2-6-20)18-9-15(11-28-13-18)12-29-14-21-7-3-17-10-19(23(25,26)27)4-8-22(17)30-21/h1-2,4-6,8-11,13,21,29H,3,7,12,14H2
InChIKeyXMOYESFPMGCCQP-UHFFFAOYSA-N
MW416.42 g/mol
LogP5.39
Rot. Bonds5

About N-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-1-[6-(trifluoromethyl)-3,4-dihydro-2H-chromen-2-yl]methanamine

N-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-1-[6-(trifluoromethyl)-3,4-dihydro-2H-chromen-2-yl]methanamine (PubChem CID 19079486) has the molecular formula C23H20F4N2O and a molecular weight of 416.42 g/mol. Its IUPAC name is N-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-1-[6-(trifluoromethyl)-3,4-dihydro-2H-chromen-2-yl]methanamine.

Molecular Properties

Compound NameN-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-1-[6-(trifluoromethyl)-3,4-dihydro-2H-chromen-2-yl]methanamine
PubChem CID19079486
Molecular FormulaC23H20F4N2O
Molecular Weight416.42 g/mol
Exact Mass416.15
IUPAC NameN-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-1-[6-(trifluoromethyl)-3,4-dihydro-2H-chromen-2-yl]methanamine
SMILESFc1ccc(-c2cncc(CNCC3CCc4cc(C(F)(F)F)ccc4O3)c2)cc1
InChIInChI=1S/C23H20F4N2O/c24-20-5-1-16(2-6-20)18-9-15(11-28-13-18)12-29-14-21-7-3-17-10-19(23(25,26)27)4-8-22(17)30-21/h1-2,4-6,8-11,13,21,29H,3,7,12,14H2
InChIKeyXMOYESFPMGCCQP-UHFFFAOYSA-N
XLogP5.39
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.42
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-1-[6-(trifluoromethyl)-3,4-dihydro-2H-chromen-2-yl]methanamine?
The IUPAC name of N-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-1-[6-(trifluoromethyl)-3,4-dihydro-2H-chromen-2-yl]methanamine (CID 19079486) is N-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-1-[6-(trifluoromethyl)-3,4-dihydro-2H-chromen-2-yl]methanamine.
What is the SMILES notation for N-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-1-[6-(trifluoromethyl)-3,4-dihydro-2H-chromen-2-yl]methanamine?
The canonical SMILES for N-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-1-[6-(trifluoromethyl)-3,4-dihydro-2H-chromen-2-yl]methanamine is Fc1ccc(-c2cncc(CNCC3CCc4cc(C(F)(F)F)ccc4O3)c2)cc1.
What is the InChIKey of N-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-1-[6-(trifluoromethyl)-3,4-dihydro-2H-chromen-2-yl]methanamine?
The InChIKey is XMOYESFPMGCCQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F4N2O/c24-20-5-1-16(2-6-20)18-9-15(11-28-13-18)12-29-14-21-7-3-17-10-19(23(25,26)27)4-8-22(17)30-21/h1-2,4-6,8-11,13,21,29H,3,7,12,14H2.
What are the key properties of N-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-1-[6-(trifluoromethyl)-3,4-dihydro-2H-chromen-2-yl]methanamine?
N-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-1-[6-(trifluoromethyl)-3,4-dihydro-2H-chromen-2-yl]methanamine has a molecular weight of 416.42 g/mol, XLogP of 5.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-1-[6-(trifluoromethyl)-3,4-dihydro-2H-chromen-2-yl]methanamine is sourced from PubChem (CID 19079486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).