5-bromo-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]pyridin-2-amine

C23H22BrF3N2O — CID 66602862

IUPAC5-bromo-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]pyridin-2-amine
SMILESCOc1ccc(C(C)C)cc1-c1ccc(C(F)(F)F)cc1CNc1ccc(Br)cn1
InChIInChI=1S/C23H22BrF3N2O/c1-14(2)15-4-8-21(30-3)20(11-15)19-7-5-17(23(25,26)27)10-16(19)12-28-22-9-6-18(24)13-29-22/h4-11,13-14H,12H2,1-3H3,(H,28,29)
InChIKeyBLIZMRBIACCXBA-UHFFFAOYSA-N
MW479.34 g/mol
LogP7.27
Rot. Bonds6

About 5-bromo-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]pyridin-2-amine

5-bromo-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]pyridin-2-amine (PubChem CID 66602862) has the molecular formula C23H22BrF3N2O and a molecular weight of 479.34 g/mol. Its IUPAC name is 5-bromo-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]pyridin-2-amine.

Molecular Properties

Compound Name5-bromo-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]pyridin-2-amine
PubChem CID66602862
Molecular FormulaC23H22BrF3N2O
Molecular Weight479.34 g/mol
Exact Mass478.09
IUPAC Name5-bromo-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]pyridin-2-amine
SMILESCOc1ccc(C(C)C)cc1-c1ccc(C(F)(F)F)cc1CNc1ccc(Br)cn1
InChIInChI=1S/C23H22BrF3N2O/c1-14(2)15-4-8-21(30-3)20(11-15)19-7-5-17(23(25,26)27)10-16(19)12-28-22-9-6-18(24)13-29-22/h4-11,13-14H,12H2,1-3H3,(H,28,29)
InChIKeyBLIZMRBIACCXBA-UHFFFAOYSA-N
XLogP7.27
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.34
LogP ≤ 57.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]pyridin-2-amine?
The IUPAC name of 5-bromo-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]pyridin-2-amine (CID 66602862) is 5-bromo-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]pyridin-2-amine.
What is the SMILES notation for 5-bromo-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]pyridin-2-amine?
The canonical SMILES for 5-bromo-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]pyridin-2-amine is COc1ccc(C(C)C)cc1-c1ccc(C(F)(F)F)cc1CNc1ccc(Br)cn1.
What is the InChIKey of 5-bromo-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]pyridin-2-amine?
The InChIKey is BLIZMRBIACCXBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrF3N2O/c1-14(2)15-4-8-21(30-3)20(11-15)19-7-5-17(23(25,26)27)10-16(19)12-28-22-9-6-18(24)13-29-22/h4-11,13-14H,12H2,1-3H3,(H,28,29).
What are the key properties of 5-bromo-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]pyridin-2-amine?
5-bromo-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]pyridin-2-amine has a molecular weight of 479.34 g/mol, XLogP of 7.27, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]pyridin-2-amine is sourced from PubChem (CID 66602862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).