1-[3-methoxy-4-(2,2,2-trifluoroethyl)phenyl]-4-[(2-phenylcyclopropyl)methyl]piperidine

C24H28F3NO — CID 70012284

IUPAC1-[3-methoxy-4-(2,2,2-trifluoroethyl)phenyl]-4-[(2-phenylcyclopropyl)methyl]piperidine
SMILESCOc1cc(N2CCC(CC3CC3c3ccccc3)CC2)ccc1CC(F)(F)F
InChIInChI=1S/C24H28F3NO/c1-29-23-15-21(8-7-19(23)16-24(25,26)27)28-11-9-17(10-12-28)13-20-14-22(20)18-5-3-2-4-6-18/h2-8,15,17,20,22H,9-14,16H2,1H3
InChIKeyPMPZLCRXVIDAMS-UHFFFAOYSA-N
MW403.49 g/mol
LogP6.21
Rot. Bonds6

About 1-[3-methoxy-4-(2,2,2-trifluoroethyl)phenyl]-4-[(2-phenylcyclopropyl)methyl]piperidine

1-[3-methoxy-4-(2,2,2-trifluoroethyl)phenyl]-4-[(2-phenylcyclopropyl)methyl]piperidine (PubChem CID 70012284) has the molecular formula C24H28F3NO and a molecular weight of 403.49 g/mol. Its IUPAC name is 1-[3-methoxy-4-(2,2,2-trifluoroethyl)phenyl]-4-[(2-phenylcyclopropyl)methyl]piperidine.

Molecular Properties

Compound Name1-[3-methoxy-4-(2,2,2-trifluoroethyl)phenyl]-4-[(2-phenylcyclopropyl)methyl]piperidine
PubChem CID70012284
Molecular FormulaC24H28F3NO
Molecular Weight403.49 g/mol
Exact Mass403.21
IUPAC Name1-[3-methoxy-4-(2,2,2-trifluoroethyl)phenyl]-4-[(2-phenylcyclopropyl)methyl]piperidine
SMILESCOc1cc(N2CCC(CC3CC3c3ccccc3)CC2)ccc1CC(F)(F)F
InChIInChI=1S/C24H28F3NO/c1-29-23-15-21(8-7-19(23)16-24(25,26)27)28-11-9-17(10-12-28)13-20-14-22(20)18-5-3-2-4-6-18/h2-8,15,17,20,22H,9-14,16H2,1H3
InChIKeyPMPZLCRXVIDAMS-UHFFFAOYSA-N
XLogP6.21
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.49
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[3-methoxy-4-(2,2,2-trifluoroethyl)phenyl]-4-[(2-phenylcyclopropyl)methyl]piperidine?
The IUPAC name of 1-[3-methoxy-4-(2,2,2-trifluoroethyl)phenyl]-4-[(2-phenylcyclopropyl)methyl]piperidine (CID 70012284) is 1-[3-methoxy-4-(2,2,2-trifluoroethyl)phenyl]-4-[(2-phenylcyclopropyl)methyl]piperidine.
What is the SMILES notation for 1-[3-methoxy-4-(2,2,2-trifluoroethyl)phenyl]-4-[(2-phenylcyclopropyl)methyl]piperidine?
The canonical SMILES for 1-[3-methoxy-4-(2,2,2-trifluoroethyl)phenyl]-4-[(2-phenylcyclopropyl)methyl]piperidine is COc1cc(N2CCC(CC3CC3c3ccccc3)CC2)ccc1CC(F)(F)F.
What is the InChIKey of 1-[3-methoxy-4-(2,2,2-trifluoroethyl)phenyl]-4-[(2-phenylcyclopropyl)methyl]piperidine?
The InChIKey is PMPZLCRXVIDAMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3NO/c1-29-23-15-21(8-7-19(23)16-24(25,26)27)28-11-9-17(10-12-28)13-20-14-22(20)18-5-3-2-4-6-18/h2-8,15,17,20,22H,9-14,16H2,1H3.
What are the key properties of 1-[3-methoxy-4-(2,2,2-trifluoroethyl)phenyl]-4-[(2-phenylcyclopropyl)methyl]piperidine?
1-[3-methoxy-4-(2,2,2-trifluoroethyl)phenyl]-4-[(2-phenylcyclopropyl)methyl]piperidine has a molecular weight of 403.49 g/mol, XLogP of 6.21, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methoxy-4-(2,2,2-trifluoroethyl)phenyl]-4-[(2-phenylcyclopropyl)methyl]piperidine is sourced from PubChem (CID 70012284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).