(3S,4S)-4-(2-benzhydryloxyethyl)-1-[(4-fluorophenyl)methyl]piperidin-3-ol

C27H30FNO2 — CID 11464267

IUPAC(3S,4S)-4-(2-benzhydryloxyethyl)-1-[(4-fluorophenyl)methyl]piperidin-3-ol
SMILESO[C@@H]1CN(Cc2ccc(F)cc2)CC[C@H]1CCOC(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H30FNO2/c28-25-13-11-21(12-14-25)19-29-17-15-22(26(30)20-29)16-18-31-27(23-7-3-1-4-8-23)24-9-5-2-6-10-24/h1-14,22,26-27,30H,15-20H2/t22-,26+/m0/s1
InChIKeySEGLRXUOVKIQDG-BKMJKUGQSA-N
MW419.54 g/mol
LogP5.20
Rot. Bonds8

About (3S,4S)-4-(2-benzhydryloxyethyl)-1-[(4-fluorophenyl)methyl]piperidin-3-ol

(3S,4S)-4-(2-benzhydryloxyethyl)-1-[(4-fluorophenyl)methyl]piperidin-3-ol (PubChem CID 11464267) has the molecular formula C27H30FNO2 and a molecular weight of 419.54 g/mol. Its IUPAC name is (3S,4S)-4-(2-benzhydryloxyethyl)-1-[(4-fluorophenyl)methyl]piperidin-3-ol.

Molecular Properties

Compound Name(3S,4S)-4-(2-benzhydryloxyethyl)-1-[(4-fluorophenyl)methyl]piperidin-3-ol
PubChem CID11464267
Molecular FormulaC27H30FNO2
Molecular Weight419.54 g/mol
Exact Mass419.23
IUPAC Name(3S,4S)-4-(2-benzhydryloxyethyl)-1-[(4-fluorophenyl)methyl]piperidin-3-ol
SMILESO[C@@H]1CN(Cc2ccc(F)cc2)CC[C@H]1CCOC(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H30FNO2/c28-25-13-11-21(12-14-25)19-29-17-15-22(26(30)20-29)16-18-31-27(23-7-3-1-4-8-23)24-9-5-2-6-10-24/h1-14,22,26-27,30H,15-20H2/t22-,26+/m0/s1
InChIKeySEGLRXUOVKIQDG-BKMJKUGQSA-N
XLogP5.20
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.54
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-(2-benzhydryloxyethyl)-1-[(4-fluorophenyl)methyl]piperidin-3-ol?
The IUPAC name of (3S,4S)-4-(2-benzhydryloxyethyl)-1-[(4-fluorophenyl)methyl]piperidin-3-ol (CID 11464267) is (3S,4S)-4-(2-benzhydryloxyethyl)-1-[(4-fluorophenyl)methyl]piperidin-3-ol.
What is the SMILES notation for (3S,4S)-4-(2-benzhydryloxyethyl)-1-[(4-fluorophenyl)methyl]piperidin-3-ol?
The canonical SMILES for (3S,4S)-4-(2-benzhydryloxyethyl)-1-[(4-fluorophenyl)methyl]piperidin-3-ol is O[C@@H]1CN(Cc2ccc(F)cc2)CC[C@H]1CCOC(c1ccccc1)c1ccccc1.
What is the InChIKey of (3S,4S)-4-(2-benzhydryloxyethyl)-1-[(4-fluorophenyl)methyl]piperidin-3-ol?
The InChIKey is SEGLRXUOVKIQDG-BKMJKUGQSA-N. The full InChI is InChI=1S/C27H30FNO2/c28-25-13-11-21(12-14-25)19-29-17-15-22(26(30)20-29)16-18-31-27(23-7-3-1-4-8-23)24-9-5-2-6-10-24/h1-14,22,26-27,30H,15-20H2/t22-,26+/m0/s1.
What are the key properties of (3S,4S)-4-(2-benzhydryloxyethyl)-1-[(4-fluorophenyl)methyl]piperidin-3-ol?
(3S,4S)-4-(2-benzhydryloxyethyl)-1-[(4-fluorophenyl)methyl]piperidin-3-ol has a molecular weight of 419.54 g/mol, XLogP of 5.20, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-(2-benzhydryloxyethyl)-1-[(4-fluorophenyl)methyl]piperidin-3-ol is sourced from PubChem (CID 11464267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).