(2R,5R)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-[(E)-but-2-enyl]-1,2,5-trimethylpiperidine

C23H31F6NO — CID 58633860

IUPAC(2R,5R)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-[(E)-but-2-enyl]-1,2,5-trimethylpiperidine
SMILESC/C=C/C[C@@]1(C)CC[C@](C)(CO[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)N(C)C1
InChIInChI=1S/C23H31F6NO/c1-6-7-8-20(3)9-10-21(4,30(5)14-20)15-31-16(2)17-11-18(22(24,25)26)13-19(12-17)23(27,28)29/h6-7,11-13,16H,8-10,14-15H2,1-5H3/b7-6+/t16-,20+,21-/m1/s1
InChIKeyMDUJARNBFKMATR-VLYSDKCZSA-N
MW451.50 g/mol
LogP7.26
Rot. Bonds6

About (2R,5R)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-[(E)-but-2-enyl]-1,2,5-trimethylpiperidine

(2R,5R)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-[(E)-but-2-enyl]-1,2,5-trimethylpiperidine (PubChem CID 58633860) has the molecular formula C23H31F6NO and a molecular weight of 451.50 g/mol. Its IUPAC name is (2R,5R)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-[(E)-but-2-enyl]-1,2,5-trimethylpiperidine.

Molecular Properties

Compound Name(2R,5R)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-[(E)-but-2-enyl]-1,2,5-trimethylpiperidine
PubChem CID58633860
Molecular FormulaC23H31F6NO
Molecular Weight451.50 g/mol
Exact Mass451.23
IUPAC Name(2R,5R)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-[(E)-but-2-enyl]-1,2,5-trimethylpiperidine
SMILESC/C=C/C[C@@]1(C)CC[C@](C)(CO[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)N(C)C1
InChIInChI=1S/C23H31F6NO/c1-6-7-8-20(3)9-10-21(4,30(5)14-20)15-31-16(2)17-11-18(22(24,25)26)13-19(12-17)23(27,28)29/h6-7,11-13,16H,8-10,14-15H2,1-5H3/b7-6+/t16-,20+,21-/m1/s1
InChIKeyMDUJARNBFKMATR-VLYSDKCZSA-N
XLogP7.26
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.50
LogP ≤ 57.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,5R)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-[(E)-but-2-enyl]-1,2,5-trimethylpiperidine?
The IUPAC name of (2R,5R)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-[(E)-but-2-enyl]-1,2,5-trimethylpiperidine (CID 58633860) is (2R,5R)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-[(E)-but-2-enyl]-1,2,5-trimethylpiperidine.
What is the SMILES notation for (2R,5R)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-[(E)-but-2-enyl]-1,2,5-trimethylpiperidine?
The canonical SMILES for (2R,5R)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-[(E)-but-2-enyl]-1,2,5-trimethylpiperidine is C/C=C/C[C@@]1(C)CC[C@](C)(CO[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)N(C)C1.
What is the InChIKey of (2R,5R)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-[(E)-but-2-enyl]-1,2,5-trimethylpiperidine?
The InChIKey is MDUJARNBFKMATR-VLYSDKCZSA-N. The full InChI is InChI=1S/C23H31F6NO/c1-6-7-8-20(3)9-10-21(4,30(5)14-20)15-31-16(2)17-11-18(22(24,25)26)13-19(12-17)23(27,28)29/h6-7,11-13,16H,8-10,14-15H2,1-5H3/b7-6+/t16-,20+,21-/m1/s1.
What are the key properties of (2R,5R)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-[(E)-but-2-enyl]-1,2,5-trimethylpiperidine?
(2R,5R)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-[(E)-but-2-enyl]-1,2,5-trimethylpiperidine has a molecular weight of 451.50 g/mol, XLogP of 7.26, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-[(E)-but-2-enyl]-1,2,5-trimethylpiperidine is sourced from PubChem (CID 58633860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).