1-[(2S)-2-bicyclo[2.2.1]heptanyl]-4-[2-methoxy-5-[4-(trifluoromethoxy)phenyl]phenyl]piperidine

C26H30F3NO2 — CID 58772042

IUPAC1-[(2S)-2-bicyclo[2.2.1]heptanyl]-4-[2-methoxy-5-[4-(trifluoromethoxy)phenyl]phenyl]piperidine
SMILESCOc1ccc(-c2ccc(OC(F)(F)F)cc2)cc1C1CCN([C@H]2CC3CCC2C3)CC1
InChIInChI=1S/C26H30F3NO2/c1-31-25-9-6-20(18-4-7-22(8-5-18)32-26(27,28)29)16-23(25)19-10-12-30(13-11-19)24-15-17-2-3-21(24)14-17/h4-9,16-17,19,21,24H,2-3,10-15H2,1H3/t17?,21?,24-/m0/s1
InChIKeyZEIGUEYDYZNVSQ-PZYUZEHPSA-N
MW445.53 g/mol
LogP6.63
Rot. Bonds5

About 1-[(2S)-2-bicyclo[2.2.1]heptanyl]-4-[2-methoxy-5-[4-(trifluoromethoxy)phenyl]phenyl]piperidine

1-[(2S)-2-bicyclo[2.2.1]heptanyl]-4-[2-methoxy-5-[4-(trifluoromethoxy)phenyl]phenyl]piperidine (PubChem CID 58772042) has the molecular formula C26H30F3NO2 and a molecular weight of 445.53 g/mol. Its IUPAC name is 1-[(2S)-2-bicyclo[2.2.1]heptanyl]-4-[2-methoxy-5-[4-(trifluoromethoxy)phenyl]phenyl]piperidine.

Molecular Properties

Compound Name1-[(2S)-2-bicyclo[2.2.1]heptanyl]-4-[2-methoxy-5-[4-(trifluoromethoxy)phenyl]phenyl]piperidine
PubChem CID58772042
Molecular FormulaC26H30F3NO2
Molecular Weight445.53 g/mol
Exact Mass445.22
IUPAC Name1-[(2S)-2-bicyclo[2.2.1]heptanyl]-4-[2-methoxy-5-[4-(trifluoromethoxy)phenyl]phenyl]piperidine
SMILESCOc1ccc(-c2ccc(OC(F)(F)F)cc2)cc1C1CCN([C@H]2CC3CCC2C3)CC1
InChIInChI=1S/C26H30F3NO2/c1-31-25-9-6-20(18-4-7-22(8-5-18)32-26(27,28)29)16-23(25)19-10-12-30(13-11-19)24-15-17-2-3-21(24)14-17/h4-9,16-17,19,21,24H,2-3,10-15H2,1H3/t17?,21?,24-/m0/s1
InChIKeyZEIGUEYDYZNVSQ-PZYUZEHPSA-N
XLogP6.63
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.53
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(2S)-2-bicyclo[2.2.1]heptanyl]-4-[2-methoxy-5-[4-(trifluoromethoxy)phenyl]phenyl]piperidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-bicyclo[2.2.1]heptanyl]-4-[2-methoxy-5-[4-(trifluoromethoxy)phenyl]phenyl]piperidine?
The IUPAC name of 1-[(2S)-2-bicyclo[2.2.1]heptanyl]-4-[2-methoxy-5-[4-(trifluoromethoxy)phenyl]phenyl]piperidine (CID 58772042) is 1-[(2S)-2-bicyclo[2.2.1]heptanyl]-4-[2-methoxy-5-[4-(trifluoromethoxy)phenyl]phenyl]piperidine.
What is the SMILES notation for 1-[(2S)-2-bicyclo[2.2.1]heptanyl]-4-[2-methoxy-5-[4-(trifluoromethoxy)phenyl]phenyl]piperidine?
The canonical SMILES for 1-[(2S)-2-bicyclo[2.2.1]heptanyl]-4-[2-methoxy-5-[4-(trifluoromethoxy)phenyl]phenyl]piperidine is COc1ccc(-c2ccc(OC(F)(F)F)cc2)cc1C1CCN([C@H]2CC3CCC2C3)CC1.
What is the InChIKey of 1-[(2S)-2-bicyclo[2.2.1]heptanyl]-4-[2-methoxy-5-[4-(trifluoromethoxy)phenyl]phenyl]piperidine?
The InChIKey is ZEIGUEYDYZNVSQ-PZYUZEHPSA-N. The full InChI is InChI=1S/C26H30F3NO2/c1-31-25-9-6-20(18-4-7-22(8-5-18)32-26(27,28)29)16-23(25)19-10-12-30(13-11-19)24-15-17-2-3-21(24)14-17/h4-9,16-17,19,21,24H,2-3,10-15H2,1H3/t17?,21?,24-/m0/s1.
What are the key properties of 1-[(2S)-2-bicyclo[2.2.1]heptanyl]-4-[2-methoxy-5-[4-(trifluoromethoxy)phenyl]phenyl]piperidine?
1-[(2S)-2-bicyclo[2.2.1]heptanyl]-4-[2-methoxy-5-[4-(trifluoromethoxy)phenyl]phenyl]piperidine has a molecular weight of 445.53 g/mol, XLogP of 6.63, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-bicyclo[2.2.1]heptanyl]-4-[2-methoxy-5-[4-(trifluoromethoxy)phenyl]phenyl]piperidine is sourced from PubChem (CID 58772042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).