(3R,4R)-1-[(3-bromophenyl)methyl]-4-(4-phenylpiperidin-1-yl)piperidin-3-ol

C23H29BrN2O — CID 11743349

IUPAC(3R,4R)-1-[(3-bromophenyl)methyl]-4-(4-phenylpiperidin-1-yl)piperidin-3-ol
SMILESO[C@@H]1CN(Cc2cccc(Br)c2)CC[C@H]1N1CCC(c2ccccc2)CC1
InChIInChI=1S/C23H29BrN2O/c24-21-8-4-5-18(15-21)16-25-12-11-22(23(27)17-25)26-13-9-20(10-14-26)19-6-2-1-3-7-19/h1-8,15,20,22-23,27H,9-14,16-17H2/t22-,23-/m1/s1
InChIKeyUJTZBROUMKOIEB-DHIUTWEWSA-N
MW429.40 g/mol
LogP4.26
Rot. Bonds4

About (3R,4R)-1-[(3-bromophenyl)methyl]-4-(4-phenylpiperidin-1-yl)piperidin-3-ol

(3R,4R)-1-[(3-bromophenyl)methyl]-4-(4-phenylpiperidin-1-yl)piperidin-3-ol (PubChem CID 11743349) has the molecular formula C23H29BrN2O and a molecular weight of 429.40 g/mol. Its IUPAC name is (3R,4R)-1-[(3-bromophenyl)methyl]-4-(4-phenylpiperidin-1-yl)piperidin-3-ol.

Molecular Properties

Compound Name(3R,4R)-1-[(3-bromophenyl)methyl]-4-(4-phenylpiperidin-1-yl)piperidin-3-ol
PubChem CID11743349
Molecular FormulaC23H29BrN2O
Molecular Weight429.40 g/mol
Exact Mass428.15
IUPAC Name(3R,4R)-1-[(3-bromophenyl)methyl]-4-(4-phenylpiperidin-1-yl)piperidin-3-ol
SMILESO[C@@H]1CN(Cc2cccc(Br)c2)CC[C@H]1N1CCC(c2ccccc2)CC1
InChIInChI=1S/C23H29BrN2O/c24-21-8-4-5-18(15-21)16-25-12-11-22(23(27)17-25)26-13-9-20(10-14-26)19-6-2-1-3-7-19/h1-8,15,20,22-23,27H,9-14,16-17H2/t22-,23-/m1/s1
InChIKeyUJTZBROUMKOIEB-DHIUTWEWSA-N
XLogP4.26
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.40
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-[(3-bromophenyl)methyl]-4-(4-phenylpiperidin-1-yl)piperidin-3-ol?
The IUPAC name of (3R,4R)-1-[(3-bromophenyl)methyl]-4-(4-phenylpiperidin-1-yl)piperidin-3-ol (CID 11743349) is (3R,4R)-1-[(3-bromophenyl)methyl]-4-(4-phenylpiperidin-1-yl)piperidin-3-ol.
What is the SMILES notation for (3R,4R)-1-[(3-bromophenyl)methyl]-4-(4-phenylpiperidin-1-yl)piperidin-3-ol?
The canonical SMILES for (3R,4R)-1-[(3-bromophenyl)methyl]-4-(4-phenylpiperidin-1-yl)piperidin-3-ol is O[C@@H]1CN(Cc2cccc(Br)c2)CC[C@H]1N1CCC(c2ccccc2)CC1.
What is the InChIKey of (3R,4R)-1-[(3-bromophenyl)methyl]-4-(4-phenylpiperidin-1-yl)piperidin-3-ol?
The InChIKey is UJTZBROUMKOIEB-DHIUTWEWSA-N. The full InChI is InChI=1S/C23H29BrN2O/c24-21-8-4-5-18(15-21)16-25-12-11-22(23(27)17-25)26-13-9-20(10-14-26)19-6-2-1-3-7-19/h1-8,15,20,22-23,27H,9-14,16-17H2/t22-,23-/m1/s1.
What are the key properties of (3R,4R)-1-[(3-bromophenyl)methyl]-4-(4-phenylpiperidin-1-yl)piperidin-3-ol?
(3R,4R)-1-[(3-bromophenyl)methyl]-4-(4-phenylpiperidin-1-yl)piperidin-3-ol has a molecular weight of 429.40 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-[(3-bromophenyl)methyl]-4-(4-phenylpiperidin-1-yl)piperidin-3-ol is sourced from PubChem (CID 11743349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).