(3R,4S)-1-pentyl-4-phenyl-3-[[3-(trifluoromethyl)phenoxy]methyl]piperidine

C24H30F3NO — CID 18645280

IUPAC(3R,4S)-1-pentyl-4-phenyl-3-[[3-(trifluoromethyl)phenoxy]methyl]piperidine
SMILESCCCCCN1CC[C@H](c2ccccc2)[C@@H](COc2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C24H30F3NO/c1-2-3-7-14-28-15-13-23(19-9-5-4-6-10-19)20(17-28)18-29-22-12-8-11-21(16-22)24(25,26)27/h4-6,8-12,16,20,23H,2-3,7,13-15,17-18H2,1H3/t20-,23-/m1/s1
InChIKeyZTXNZHNMHHXNRU-NFBKMPQASA-N
MW405.50 g/mol
LogP6.38
Rot. Bonds8

About (3R,4S)-1-pentyl-4-phenyl-3-[[3-(trifluoromethyl)phenoxy]methyl]piperidine

(3R,4S)-1-pentyl-4-phenyl-3-[[3-(trifluoromethyl)phenoxy]methyl]piperidine (PubChem CID 18645280) has the molecular formula C24H30F3NO and a molecular weight of 405.50 g/mol. Its IUPAC name is (3R,4S)-1-pentyl-4-phenyl-3-[[3-(trifluoromethyl)phenoxy]methyl]piperidine.

Molecular Properties

Compound Name(3R,4S)-1-pentyl-4-phenyl-3-[[3-(trifluoromethyl)phenoxy]methyl]piperidine
PubChem CID18645280
Molecular FormulaC24H30F3NO
Molecular Weight405.50 g/mol
Exact Mass405.23
IUPAC Name(3R,4S)-1-pentyl-4-phenyl-3-[[3-(trifluoromethyl)phenoxy]methyl]piperidine
SMILESCCCCCN1CC[C@H](c2ccccc2)[C@@H](COc2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C24H30F3NO/c1-2-3-7-14-28-15-13-23(19-9-5-4-6-10-19)20(17-28)18-29-22-12-8-11-21(16-22)24(25,26)27/h4-6,8-12,16,20,23H,2-3,7,13-15,17-18H2,1H3/t20-,23-/m1/s1
InChIKeyZTXNZHNMHHXNRU-NFBKMPQASA-N
XLogP6.38
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.50
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-pentyl-4-phenyl-3-[[3-(trifluoromethyl)phenoxy]methyl]piperidine?
The IUPAC name of (3R,4S)-1-pentyl-4-phenyl-3-[[3-(trifluoromethyl)phenoxy]methyl]piperidine (CID 18645280) is (3R,4S)-1-pentyl-4-phenyl-3-[[3-(trifluoromethyl)phenoxy]methyl]piperidine.
What is the SMILES notation for (3R,4S)-1-pentyl-4-phenyl-3-[[3-(trifluoromethyl)phenoxy]methyl]piperidine?
The canonical SMILES for (3R,4S)-1-pentyl-4-phenyl-3-[[3-(trifluoromethyl)phenoxy]methyl]piperidine is CCCCCN1CC[C@H](c2ccccc2)[C@@H](COc2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of (3R,4S)-1-pentyl-4-phenyl-3-[[3-(trifluoromethyl)phenoxy]methyl]piperidine?
The InChIKey is ZTXNZHNMHHXNRU-NFBKMPQASA-N. The full InChI is InChI=1S/C24H30F3NO/c1-2-3-7-14-28-15-13-23(19-9-5-4-6-10-19)20(17-28)18-29-22-12-8-11-21(16-22)24(25,26)27/h4-6,8-12,16,20,23H,2-3,7,13-15,17-18H2,1H3/t20-,23-/m1/s1.
What are the key properties of (3R,4S)-1-pentyl-4-phenyl-3-[[3-(trifluoromethyl)phenoxy]methyl]piperidine?
(3R,4S)-1-pentyl-4-phenyl-3-[[3-(trifluoromethyl)phenoxy]methyl]piperidine has a molecular weight of 405.50 g/mol, XLogP of 6.38, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-pentyl-4-phenyl-3-[[3-(trifluoromethyl)phenoxy]methyl]piperidine is sourced from PubChem (CID 18645280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).