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

C27H30FNO2 — CID 10895056

IUPAC(3R,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-NVQXNPDNSA-N
MW419.54 g/mol
LogP5.20
Rot. Bonds8

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

(3R,4S)-4-(2-benzhydryloxyethyl)-1-[(4-fluorophenyl)methyl]piperidin-3-ol (PubChem CID 10895056) has the molecular formula C27H30FNO2 and a molecular weight of 419.54 g/mol. Its IUPAC name is (3R,4S)-4-(2-benzhydryloxyethyl)-1-[(4-fluorophenyl)methyl]piperidin-3-ol.

Molecular Properties

Compound Name(3R,4S)-4-(2-benzhydryloxyethyl)-1-[(4-fluorophenyl)methyl]piperidin-3-ol
PubChem CID10895056
Molecular FormulaC27H30FNO2
Molecular Weight419.54 g/mol
Exact Mass419.23
IUPAC Name(3R,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-NVQXNPDNSA-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

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

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Related Compounds

1-(4-(2-(Bis(4-fluorophenyl)methoxy)ethyl)piperazinyl)-3-phenylpropan-2-ol
CID 20443037
1-Benzyl-3-[hydroxy(phenyl)methyl]-4-phenyl-4-piperidinol
CID 2975495
3-(4-{2-[Bis-(4-fluoro-phenyl)-methoxy]-ethyl}-piperazin-1-yl)-1-phenyl-propan-1-ol
CID 401916
(2S)-1-(4-{2-[bis(4-fluorophenyl)methoxy]ethyl}piperazin-1-yl)-3-phenylpropan-2-ol
CID 10479666
4-[2-(Diphenylmethoxy)ethyl]-1-[(4-iodophenyl)methyl]piperidine
CID 9914327
(1S)-3-(4-{2-[bis(4-fluorophenyl)methoxy]ethyl}piperazin-1-yl)-1-phenylpropan-1-ol
CID 10027543
(1R)-3-(4-{2-[bis(4-fluorophenyl)methoxy]ethyl}piperazin-1-yl)-1-phenylpropan-1-ol
CID 10096087
(2S)-1-{4-[2-(diphenylmethoxy)ethyl]piperazin-1-yl}-3-phenylpropan-2-ol
CID 10477812
(2R)-1-{4-[2-(diphenylmethoxy)ethyl]piperazin-1-yl}-3-phenylpropan-2-ol
CID 11059071
(2R)-1-(4-{2-[bis(4-fluorophenyl)methoxy]ethyl}piperazin-1-yl)-3-phenylpropan-2-ol
CID 11102683
1-(4-{2-[Bis(4-fluorophenyl)methoxy]ethyl}piperazin-1-yl)-2-methyl-3-phenylpropan-2-ol
CID 24825332
1-{2-[Bis-(4-fluoro-phenyl)-methoxy]-ethyl}-4-(3-phenyl-propyl)-piperidine
CID 44316307

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(2-benzhydryloxyethyl)-1-[(4-fluorophenyl)methyl]piperidin-3-ol?
The IUPAC name of (3R,4S)-4-(2-benzhydryloxyethyl)-1-[(4-fluorophenyl)methyl]piperidin-3-ol (CID 10895056) is (3R,4S)-4-(2-benzhydryloxyethyl)-1-[(4-fluorophenyl)methyl]piperidin-3-ol.
What is the SMILES notation for (3R,4S)-4-(2-benzhydryloxyethyl)-1-[(4-fluorophenyl)methyl]piperidin-3-ol?
The canonical SMILES for (3R,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 (3R,4S)-4-(2-benzhydryloxyethyl)-1-[(4-fluorophenyl)methyl]piperidin-3-ol?
The InChIKey is SEGLRXUOVKIQDG-NVQXNPDNSA-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 (3R,4S)-4-(2-benzhydryloxyethyl)-1-[(4-fluorophenyl)methyl]piperidin-3-ol?
(3R,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 (3R,4S)-4-(2-benzhydryloxyethyl)-1-[(4-fluorophenyl)methyl]piperidin-3-ol is sourced from PubChem (CID 10895056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).