(3S,4S)-3-[(4-bromophenyl)methoxy]-4-(4-fluorophenyl)-4-phenylmethoxypiperidine

C25H25BrFNO2 — CID 10389969

IUPAC(3S,4S)-3-[(4-bromophenyl)methoxy]-4-(4-fluorophenyl)-4-phenylmethoxypiperidine
SMILESFc1ccc([C@@]2(OCc3ccccc3)CCNC[C@@H]2OCc2ccc(Br)cc2)cc1
InChIInChI=1S/C25H25BrFNO2/c26-22-10-6-20(7-11-22)17-29-24-16-28-15-14-25(24,21-8-12-23(27)13-9-21)30-18-19-4-2-1-3-5-19/h1-13,24,28H,14-18H2/t24-,25-/m0/s1
InChIKeyJVBWLHXBLACGPI-DQEYMECFSA-N
MW470.38 g/mol
LogP5.58
Rot. Bonds7

About (3S,4S)-3-[(4-bromophenyl)methoxy]-4-(4-fluorophenyl)-4-phenylmethoxypiperidine

(3S,4S)-3-[(4-bromophenyl)methoxy]-4-(4-fluorophenyl)-4-phenylmethoxypiperidine (PubChem CID 10389969) has the molecular formula C25H25BrFNO2 and a molecular weight of 470.38 g/mol. Its IUPAC name is (3S,4S)-3-[(4-bromophenyl)methoxy]-4-(4-fluorophenyl)-4-phenylmethoxypiperidine.

Molecular Properties

Compound Name(3S,4S)-3-[(4-bromophenyl)methoxy]-4-(4-fluorophenyl)-4-phenylmethoxypiperidine
PubChem CID10389969
Molecular FormulaC25H25BrFNO2
Molecular Weight470.38 g/mol
Exact Mass469.11
IUPAC Name(3S,4S)-3-[(4-bromophenyl)methoxy]-4-(4-fluorophenyl)-4-phenylmethoxypiperidine
SMILESFc1ccc([C@@]2(OCc3ccccc3)CCNC[C@@H]2OCc2ccc(Br)cc2)cc1
InChIInChI=1S/C25H25BrFNO2/c26-22-10-6-20(7-11-22)17-29-24-16-28-15-14-25(24,21-8-12-23(27)13-9-21)30-18-19-4-2-1-3-5-19/h1-13,24,28H,14-18H2/t24-,25-/m0/s1
InChIKeyJVBWLHXBLACGPI-DQEYMECFSA-N
XLogP5.58
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.38
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-[(4-bromophenyl)methoxy]-4-(4-fluorophenyl)-4-phenylmethoxypiperidine?
The IUPAC name of (3S,4S)-3-[(4-bromophenyl)methoxy]-4-(4-fluorophenyl)-4-phenylmethoxypiperidine (CID 10389969) is (3S,4S)-3-[(4-bromophenyl)methoxy]-4-(4-fluorophenyl)-4-phenylmethoxypiperidine.
What is the SMILES notation for (3S,4S)-3-[(4-bromophenyl)methoxy]-4-(4-fluorophenyl)-4-phenylmethoxypiperidine?
The canonical SMILES for (3S,4S)-3-[(4-bromophenyl)methoxy]-4-(4-fluorophenyl)-4-phenylmethoxypiperidine is Fc1ccc([C@@]2(OCc3ccccc3)CCNC[C@@H]2OCc2ccc(Br)cc2)cc1.
What is the InChIKey of (3S,4S)-3-[(4-bromophenyl)methoxy]-4-(4-fluorophenyl)-4-phenylmethoxypiperidine?
The InChIKey is JVBWLHXBLACGPI-DQEYMECFSA-N. The full InChI is InChI=1S/C25H25BrFNO2/c26-22-10-6-20(7-11-22)17-29-24-16-28-15-14-25(24,21-8-12-23(27)13-9-21)30-18-19-4-2-1-3-5-19/h1-13,24,28H,14-18H2/t24-,25-/m0/s1.
What are the key properties of (3S,4S)-3-[(4-bromophenyl)methoxy]-4-(4-fluorophenyl)-4-phenylmethoxypiperidine?
(3S,4S)-3-[(4-bromophenyl)methoxy]-4-(4-fluorophenyl)-4-phenylmethoxypiperidine has a molecular weight of 470.38 g/mol, XLogP of 5.58, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-[(4-bromophenyl)methoxy]-4-(4-fluorophenyl)-4-phenylmethoxypiperidine is sourced from PubChem (CID 10389969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).