1-[3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-phenylpiperidin-1-yl]-2,2,2-trifluoroethanone

C25H28BrF3N2O — CID 44580902

IUPAC1-[3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-phenylpiperidin-1-yl]-2,2,2-trifluoroethanone
SMILESO=C(N1CCCC(c2ccccc2)(C2CCN(Cc3ccc(Br)cc3)CC2)C1)C(F)(F)F
InChIInChI=1S/C25H28BrF3N2O/c26-22-9-7-19(8-10-22)17-30-15-11-21(12-16-30)24(20-5-2-1-3-6-20)13-4-14-31(18-24)23(32)25(27,28)29/h1-3,5-10,21H,4,11-18H2
InChIKeyKLGLMVXXCWGYNY-UHFFFAOYSA-N
MW509.41 g/mol
LogP5.78
Rot. Bonds4

About 1-[3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-phenylpiperidin-1-yl]-2,2,2-trifluoroethanone

1-[3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-phenylpiperidin-1-yl]-2,2,2-trifluoroethanone (PubChem CID 44580902) has the molecular formula C25H28BrF3N2O and a molecular weight of 509.41 g/mol. Its IUPAC name is 1-[3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-phenylpiperidin-1-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-phenylpiperidin-1-yl]-2,2,2-trifluoroethanone
PubChem CID44580902
Molecular FormulaC25H28BrF3N2O
Molecular Weight509.41 g/mol
Exact Mass508.13
IUPAC Name1-[3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-phenylpiperidin-1-yl]-2,2,2-trifluoroethanone
SMILESO=C(N1CCCC(c2ccccc2)(C2CCN(Cc3ccc(Br)cc3)CC2)C1)C(F)(F)F
InChIInChI=1S/C25H28BrF3N2O/c26-22-9-7-19(8-10-22)17-30-15-11-21(12-16-30)24(20-5-2-1-3-6-20)13-4-14-31(18-24)23(32)25(27,28)29/h1-3,5-10,21H,4,11-18H2
InChIKeyKLGLMVXXCWGYNY-UHFFFAOYSA-N
XLogP5.78
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.41
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-phenylpiperidin-1-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-phenylpiperidin-1-yl]-2,2,2-trifluoroethanone (CID 44580902) is 1-[3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-phenylpiperidin-1-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-phenylpiperidin-1-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-phenylpiperidin-1-yl]-2,2,2-trifluoroethanone is O=C(N1CCCC(c2ccccc2)(C2CCN(Cc3ccc(Br)cc3)CC2)C1)C(F)(F)F.
What is the InChIKey of 1-[3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-phenylpiperidin-1-yl]-2,2,2-trifluoroethanone?
The InChIKey is KLGLMVXXCWGYNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28BrF3N2O/c26-22-9-7-19(8-10-22)17-30-15-11-21(12-16-30)24(20-5-2-1-3-6-20)13-4-14-31(18-24)23(32)25(27,28)29/h1-3,5-10,21H,4,11-18H2.
What are the key properties of 1-[3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-phenylpiperidin-1-yl]-2,2,2-trifluoroethanone?
1-[3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-phenylpiperidin-1-yl]-2,2,2-trifluoroethanone has a molecular weight of 509.41 g/mol, XLogP of 5.78, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-phenylpiperidin-1-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 44580902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).