N-[(3-bromophenyl)methyl]-1-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-1-(4-fluorophenyl)methanamine

C26H27Br2FN2 — CID 162658040

IUPACN-[(3-bromophenyl)methyl]-1-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-1-(4-fluorophenyl)methanamine
SMILESFc1ccc(C(NCc2cccc(Br)c2)C2CCN(Cc3ccc(Br)cc3)CC2)cc1
InChIInChI=1S/C26H27Br2FN2/c27-23-8-4-19(5-9-23)18-31-14-12-22(13-15-31)26(21-6-10-25(29)11-7-21)30-17-20-2-1-3-24(28)16-20/h1-11,16,22,26,30H,12-15,17-18H2
InChIKeyAAVYDTNVJWGBFP-UHFFFAOYSA-N
MW546.32 g/mol
LogP7.09
Rot. Bonds7

About N-[(3-bromophenyl)methyl]-1-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-1-(4-fluorophenyl)methanamine

N-[(3-bromophenyl)methyl]-1-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-1-(4-fluorophenyl)methanamine (PubChem CID 162658040) has the molecular formula C26H27Br2FN2 and a molecular weight of 546.32 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]-1-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-1-(4-fluorophenyl)methanamine.

Molecular Properties

Compound NameN-[(3-bromophenyl)methyl]-1-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-1-(4-fluorophenyl)methanamine
PubChem CID162658040
Molecular FormulaC26H27Br2FN2
Molecular Weight546.32 g/mol
Exact Mass544.05
IUPAC NameN-[(3-bromophenyl)methyl]-1-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-1-(4-fluorophenyl)methanamine
SMILESFc1ccc(C(NCc2cccc(Br)c2)C2CCN(Cc3ccc(Br)cc3)CC2)cc1
InChIInChI=1S/C26H27Br2FN2/c27-23-8-4-19(5-9-23)18-31-14-12-22(13-15-31)26(21-6-10-25(29)11-7-21)30-17-20-2-1-3-24(28)16-20/h1-11,16,22,26,30H,12-15,17-18H2
InChIKeyAAVYDTNVJWGBFP-UHFFFAOYSA-N
XLogP7.09
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.32
LogP ≤ 57.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)methyl]-1-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-1-(4-fluorophenyl)methanamine?
The IUPAC name of N-[(3-bromophenyl)methyl]-1-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-1-(4-fluorophenyl)methanamine (CID 162658040) is N-[(3-bromophenyl)methyl]-1-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-1-(4-fluorophenyl)methanamine.
What is the SMILES notation for N-[(3-bromophenyl)methyl]-1-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-1-(4-fluorophenyl)methanamine?
The canonical SMILES for N-[(3-bromophenyl)methyl]-1-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-1-(4-fluorophenyl)methanamine is Fc1ccc(C(NCc2cccc(Br)c2)C2CCN(Cc3ccc(Br)cc3)CC2)cc1.
What is the InChIKey of N-[(3-bromophenyl)methyl]-1-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-1-(4-fluorophenyl)methanamine?
The InChIKey is AAVYDTNVJWGBFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27Br2FN2/c27-23-8-4-19(5-9-23)18-31-14-12-22(13-15-31)26(21-6-10-25(29)11-7-21)30-17-20-2-1-3-24(28)16-20/h1-11,16,22,26,30H,12-15,17-18H2.
What are the key properties of N-[(3-bromophenyl)methyl]-1-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-1-(4-fluorophenyl)methanamine?
N-[(3-bromophenyl)methyl]-1-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-1-(4-fluorophenyl)methanamine has a molecular weight of 546.32 g/mol, XLogP of 7.09, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromophenyl)methyl]-1-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-1-(4-fluorophenyl)methanamine is sourced from PubChem (CID 162658040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).