N-methoxy-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-1-[3-pyridin-4-yl-5-(trifluoromethyl)phenyl]methanamine

C32H30F6N2O2 — CID 122468876

IUPACN-methoxy-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-1-[3-pyridin-4-yl-5-(trifluoromethyl)phenyl]methanamine
SMILESCOc1ccc(C(C)C)cc1-c1ccc(C(F)(F)F)cc1CN(Cc1cc(-c2ccncc2)cc(C(F)(F)F)c1)OC
InChIInChI=1S/C32H30F6N2O2/c1-20(2)23-5-8-30(41-3)29(17-23)28-7-6-26(31(33,34)35)16-25(28)19-40(42-4)18-21-13-24(22-9-11-39-12-10-22)15-27(14-21)32(36,37)38/h5-17,20H,18-19H2,1-4H3
InChIKeyDZOIBXCIPNWMML-UHFFFAOYSA-N
MW588.59 g/mol
LogP9.15
Rot. Bonds9

About N-methoxy-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-1-[3-pyridin-4-yl-5-(trifluoromethyl)phenyl]methanamine

N-methoxy-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-1-[3-pyridin-4-yl-5-(trifluoromethyl)phenyl]methanamine (PubChem CID 122468876) has the molecular formula C32H30F6N2O2 and a molecular weight of 588.59 g/mol. Its IUPAC name is N-methoxy-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-1-[3-pyridin-4-yl-5-(trifluoromethyl)phenyl]methanamine.

Molecular Properties

Compound NameN-methoxy-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-1-[3-pyridin-4-yl-5-(trifluoromethyl)phenyl]methanamine
PubChem CID122468876
Molecular FormulaC32H30F6N2O2
Molecular Weight588.59 g/mol
Exact Mass588.22
IUPAC NameN-methoxy-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-1-[3-pyridin-4-yl-5-(trifluoromethyl)phenyl]methanamine
SMILESCOc1ccc(C(C)C)cc1-c1ccc(C(F)(F)F)cc1CN(Cc1cc(-c2ccncc2)cc(C(F)(F)F)c1)OC
InChIInChI=1S/C32H30F6N2O2/c1-20(2)23-5-8-30(41-3)29(17-23)28-7-6-26(31(33,34)35)16-25(28)19-40(42-4)18-21-13-24(22-9-11-39-12-10-22)15-27(14-21)32(36,37)38/h5-17,20H,18-19H2,1-4H3
InChIKeyDZOIBXCIPNWMML-UHFFFAOYSA-N
XLogP9.15
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.59
LogP ≤ 59.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methoxy-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-1-[3-pyridin-4-yl-5-(trifluoromethyl)phenyl]methanamine?
The IUPAC name of N-methoxy-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-1-[3-pyridin-4-yl-5-(trifluoromethyl)phenyl]methanamine (CID 122468876) is N-methoxy-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-1-[3-pyridin-4-yl-5-(trifluoromethyl)phenyl]methanamine.
What is the SMILES notation for N-methoxy-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-1-[3-pyridin-4-yl-5-(trifluoromethyl)phenyl]methanamine?
The canonical SMILES for N-methoxy-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-1-[3-pyridin-4-yl-5-(trifluoromethyl)phenyl]methanamine is COc1ccc(C(C)C)cc1-c1ccc(C(F)(F)F)cc1CN(Cc1cc(-c2ccncc2)cc(C(F)(F)F)c1)OC.
What is the InChIKey of N-methoxy-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-1-[3-pyridin-4-yl-5-(trifluoromethyl)phenyl]methanamine?
The InChIKey is DZOIBXCIPNWMML-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F6N2O2/c1-20(2)23-5-8-30(41-3)29(17-23)28-7-6-26(31(33,34)35)16-25(28)19-40(42-4)18-21-13-24(22-9-11-39-12-10-22)15-27(14-21)32(36,37)38/h5-17,20H,18-19H2,1-4H3.
What are the key properties of N-methoxy-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-1-[3-pyridin-4-yl-5-(trifluoromethyl)phenyl]methanamine?
N-methoxy-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-1-[3-pyridin-4-yl-5-(trifluoromethyl)phenyl]methanamine has a molecular weight of 588.59 g/mol, XLogP of 9.15, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methoxy-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-1-[3-pyridin-4-yl-5-(trifluoromethyl)phenyl]methanamine is sourced from PubChem (CID 122468876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).