(2S)-1-[(1R)-1-(furan-3-yl)-4-methylpent-4-en-2-ynyl]-2-[4-(trifluoromethyl)phenyl]piperidine

C22H22F3NO — CID 173124737

IUPAC(2S)-1-[(1R)-1-(furan-3-yl)-4-methylpent-4-en-2-ynyl]-2-[4-(trifluoromethyl)phenyl]piperidine
SMILESC=C(C)C#C[C@H](c1ccoc1)N1CCCC[C@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H22F3NO/c1-16(2)6-11-21(18-12-14-27-15-18)26-13-4-3-5-20(26)17-7-9-19(10-8-17)22(23,24)25/h7-10,12,14-15,20-21H,1,3-5,13H2,2H3/t20-,21+/m0/s1
InChIKeyBKHVHGPXRVKJDO-LEWJYISDSA-N
MW373.42 g/mol
LogP6.15
Rot. Bonds3

About (2S)-1-[(1R)-1-(furan-3-yl)-4-methylpent-4-en-2-ynyl]-2-[4-(trifluoromethyl)phenyl]piperidine

(2S)-1-[(1R)-1-(furan-3-yl)-4-methylpent-4-en-2-ynyl]-2-[4-(trifluoromethyl)phenyl]piperidine (PubChem CID 173124737) has the molecular formula C22H22F3NO and a molecular weight of 373.42 g/mol. Its IUPAC name is (2S)-1-[(1R)-1-(furan-3-yl)-4-methylpent-4-en-2-ynyl]-2-[4-(trifluoromethyl)phenyl]piperidine.

Molecular Properties

Compound Name(2S)-1-[(1R)-1-(furan-3-yl)-4-methylpent-4-en-2-ynyl]-2-[4-(trifluoromethyl)phenyl]piperidine
PubChem CID173124737
Molecular FormulaC22H22F3NO
Molecular Weight373.42 g/mol
Exact Mass373.17
IUPAC Name(2S)-1-[(1R)-1-(furan-3-yl)-4-methylpent-4-en-2-ynyl]-2-[4-(trifluoromethyl)phenyl]piperidine
SMILESC=C(C)C#C[C@H](c1ccoc1)N1CCCC[C@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H22F3NO/c1-16(2)6-11-21(18-12-14-27-15-18)26-13-4-3-5-20(26)17-7-9-19(10-8-17)22(23,24)25/h7-10,12,14-15,20-21H,1,3-5,13H2,2H3/t20-,21+/m0/s1
InChIKeyBKHVHGPXRVKJDO-LEWJYISDSA-N
XLogP6.15
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.42
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(1R)-1-(furan-3-yl)-4-methylpent-4-en-2-ynyl]-2-[4-(trifluoromethyl)phenyl]piperidine?
The IUPAC name of (2S)-1-[(1R)-1-(furan-3-yl)-4-methylpent-4-en-2-ynyl]-2-[4-(trifluoromethyl)phenyl]piperidine (CID 173124737) is (2S)-1-[(1R)-1-(furan-3-yl)-4-methylpent-4-en-2-ynyl]-2-[4-(trifluoromethyl)phenyl]piperidine.
What is the SMILES notation for (2S)-1-[(1R)-1-(furan-3-yl)-4-methylpent-4-en-2-ynyl]-2-[4-(trifluoromethyl)phenyl]piperidine?
The canonical SMILES for (2S)-1-[(1R)-1-(furan-3-yl)-4-methylpent-4-en-2-ynyl]-2-[4-(trifluoromethyl)phenyl]piperidine is C=C(C)C#C[C@H](c1ccoc1)N1CCCC[C@H]1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (2S)-1-[(1R)-1-(furan-3-yl)-4-methylpent-4-en-2-ynyl]-2-[4-(trifluoromethyl)phenyl]piperidine?
The InChIKey is BKHVHGPXRVKJDO-LEWJYISDSA-N. The full InChI is InChI=1S/C22H22F3NO/c1-16(2)6-11-21(18-12-14-27-15-18)26-13-4-3-5-20(26)17-7-9-19(10-8-17)22(23,24)25/h7-10,12,14-15,20-21H,1,3-5,13H2,2H3/t20-,21+/m0/s1.
What are the key properties of (2S)-1-[(1R)-1-(furan-3-yl)-4-methylpent-4-en-2-ynyl]-2-[4-(trifluoromethyl)phenyl]piperidine?
(2S)-1-[(1R)-1-(furan-3-yl)-4-methylpent-4-en-2-ynyl]-2-[4-(trifluoromethyl)phenyl]piperidine has a molecular weight of 373.42 g/mol, XLogP of 6.15, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(1R)-1-(furan-3-yl)-4-methylpent-4-en-2-ynyl]-2-[4-(trifluoromethyl)phenyl]piperidine is sourced from PubChem (CID 173124737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).