(3S)-3-[[4-[(2S)-3,3-dimethylbutan-2-yl]phenyl]methyl]-1-[(2-fluorophenyl)-methoxymethyl]piperidine

C26H36FNO — CID 129034922

IUPAC(3S)-3-[[4-[(2S)-3,3-dimethylbutan-2-yl]phenyl]methyl]-1-[(2-fluorophenyl)-methoxymethyl]piperidine
SMILESCOC(c1ccccc1F)N1CCC[C@@H](Cc2ccc([C@@H](C)C(C)(C)C)cc2)C1
InChIInChI=1S/C26H36FNO/c1-19(26(2,3)4)22-14-12-20(13-15-22)17-21-9-8-16-28(18-21)25(29-5)23-10-6-7-11-24(23)27/h6-7,10-15,19,21,25H,8-9,16-18H2,1-5H3/t19-,21+,25?/m1/s1
InChIKeyPOEBFGZAHMKWGH-NHJXTLMQSA-N
MW397.58 g/mol
LogP6.57
Rot. Bonds6

About (3S)-3-[[4-[(2S)-3,3-dimethylbutan-2-yl]phenyl]methyl]-1-[(2-fluorophenyl)-methoxymethyl]piperidine

(3S)-3-[[4-[(2S)-3,3-dimethylbutan-2-yl]phenyl]methyl]-1-[(2-fluorophenyl)-methoxymethyl]piperidine (PubChem CID 129034922) has the molecular formula C26H36FNO and a molecular weight of 397.58 g/mol. Its IUPAC name is (3S)-3-[[4-[(2S)-3,3-dimethylbutan-2-yl]phenyl]methyl]-1-[(2-fluorophenyl)-methoxymethyl]piperidine.

Molecular Properties

Compound Name(3S)-3-[[4-[(2S)-3,3-dimethylbutan-2-yl]phenyl]methyl]-1-[(2-fluorophenyl)-methoxymethyl]piperidine
PubChem CID129034922
Molecular FormulaC26H36FNO
Molecular Weight397.58 g/mol
Exact Mass397.28
IUPAC Name(3S)-3-[[4-[(2S)-3,3-dimethylbutan-2-yl]phenyl]methyl]-1-[(2-fluorophenyl)-methoxymethyl]piperidine
SMILESCOC(c1ccccc1F)N1CCC[C@@H](Cc2ccc([C@@H](C)C(C)(C)C)cc2)C1
InChIInChI=1S/C26H36FNO/c1-19(26(2,3)4)22-14-12-20(13-15-22)17-21-9-8-16-28(18-21)25(29-5)23-10-6-7-11-24(23)27/h6-7,10-15,19,21,25H,8-9,16-18H2,1-5H3/t19-,21+,25?/m1/s1
InChIKeyPOEBFGZAHMKWGH-NHJXTLMQSA-N
XLogP6.57
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.58
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[4-[(2S)-3,3-dimethylbutan-2-yl]phenyl]methyl]-1-[(2-fluorophenyl)-methoxymethyl]piperidine?
The IUPAC name of (3S)-3-[[4-[(2S)-3,3-dimethylbutan-2-yl]phenyl]methyl]-1-[(2-fluorophenyl)-methoxymethyl]piperidine (CID 129034922) is (3S)-3-[[4-[(2S)-3,3-dimethylbutan-2-yl]phenyl]methyl]-1-[(2-fluorophenyl)-methoxymethyl]piperidine.
What is the SMILES notation for (3S)-3-[[4-[(2S)-3,3-dimethylbutan-2-yl]phenyl]methyl]-1-[(2-fluorophenyl)-methoxymethyl]piperidine?
The canonical SMILES for (3S)-3-[[4-[(2S)-3,3-dimethylbutan-2-yl]phenyl]methyl]-1-[(2-fluorophenyl)-methoxymethyl]piperidine is COC(c1ccccc1F)N1CCC[C@@H](Cc2ccc([C@@H](C)C(C)(C)C)cc2)C1.
What is the InChIKey of (3S)-3-[[4-[(2S)-3,3-dimethylbutan-2-yl]phenyl]methyl]-1-[(2-fluorophenyl)-methoxymethyl]piperidine?
The InChIKey is POEBFGZAHMKWGH-NHJXTLMQSA-N. The full InChI is InChI=1S/C26H36FNO/c1-19(26(2,3)4)22-14-12-20(13-15-22)17-21-9-8-16-28(18-21)25(29-5)23-10-6-7-11-24(23)27/h6-7,10-15,19,21,25H,8-9,16-18H2,1-5H3/t19-,21+,25?/m1/s1.
What are the key properties of (3S)-3-[[4-[(2S)-3,3-dimethylbutan-2-yl]phenyl]methyl]-1-[(2-fluorophenyl)-methoxymethyl]piperidine?
(3S)-3-[[4-[(2S)-3,3-dimethylbutan-2-yl]phenyl]methyl]-1-[(2-fluorophenyl)-methoxymethyl]piperidine has a molecular weight of 397.58 g/mol, XLogP of 6.57, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[4-[(2S)-3,3-dimethylbutan-2-yl]phenyl]methyl]-1-[(2-fluorophenyl)-methoxymethyl]piperidine is sourced from PubChem (CID 129034922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).