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

C20H26F3NO — CID 58771931

IUPAC1-[(4S)-2-bicyclo[2.2.1]heptanyl]-4-[2-methoxy-5-(trifluoromethyl)phenyl]piperidine
SMILESCOc1ccc(C(F)(F)F)cc1C1CCN(C2C[C@H]3CCC2C3)CC1
InChIInChI=1S/C20H26F3NO/c1-25-19-5-4-16(20(21,22)23)12-17(19)14-6-8-24(9-7-14)18-11-13-2-3-15(18)10-13/h4-5,12-15,18H,2-3,6-11H2,1H3/t13-,15?,18?/m0/s1
InChIKeyRAJOCPPNJFAQHN-UQHVZDHRSA-N
MW353.43 g/mol
LogP5.08
Rot. Bonds3

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

1-[(4S)-2-bicyclo[2.2.1]heptanyl]-4-[2-methoxy-5-(trifluoromethyl)phenyl]piperidine (PubChem CID 58771931) has the molecular formula C20H26F3NO and a molecular weight of 353.43 g/mol. Its IUPAC name is 1-[(4S)-2-bicyclo[2.2.1]heptanyl]-4-[2-methoxy-5-(trifluoromethyl)phenyl]piperidine.

Molecular Properties

Compound Name1-[(4S)-2-bicyclo[2.2.1]heptanyl]-4-[2-methoxy-5-(trifluoromethyl)phenyl]piperidine
PubChem CID58771931
Molecular FormulaC20H26F3NO
Molecular Weight353.43 g/mol
Exact Mass353.20
IUPAC Name1-[(4S)-2-bicyclo[2.2.1]heptanyl]-4-[2-methoxy-5-(trifluoromethyl)phenyl]piperidine
SMILESCOc1ccc(C(F)(F)F)cc1C1CCN(C2C[C@H]3CCC2C3)CC1
InChIInChI=1S/C20H26F3NO/c1-25-19-5-4-16(20(21,22)23)12-17(19)14-6-8-24(9-7-14)18-11-13-2-3-15(18)10-13/h4-5,12-15,18H,2-3,6-11H2,1H3/t13-,15?,18?/m0/s1
InChIKeyRAJOCPPNJFAQHN-UQHVZDHRSA-N
XLogP5.08
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.43
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-2-bicyclo[2.2.1]heptanyl]-4-[2-methoxy-5-(trifluoromethyl)phenyl]piperidine?
The IUPAC name of 1-[(4S)-2-bicyclo[2.2.1]heptanyl]-4-[2-methoxy-5-(trifluoromethyl)phenyl]piperidine (CID 58771931) is 1-[(4S)-2-bicyclo[2.2.1]heptanyl]-4-[2-methoxy-5-(trifluoromethyl)phenyl]piperidine.
What is the SMILES notation for 1-[(4S)-2-bicyclo[2.2.1]heptanyl]-4-[2-methoxy-5-(trifluoromethyl)phenyl]piperidine?
The canonical SMILES for 1-[(4S)-2-bicyclo[2.2.1]heptanyl]-4-[2-methoxy-5-(trifluoromethyl)phenyl]piperidine is COc1ccc(C(F)(F)F)cc1C1CCN(C2C[C@H]3CCC2C3)CC1.
What is the InChIKey of 1-[(4S)-2-bicyclo[2.2.1]heptanyl]-4-[2-methoxy-5-(trifluoromethyl)phenyl]piperidine?
The InChIKey is RAJOCPPNJFAQHN-UQHVZDHRSA-N. The full InChI is InChI=1S/C20H26F3NO/c1-25-19-5-4-16(20(21,22)23)12-17(19)14-6-8-24(9-7-14)18-11-13-2-3-15(18)10-13/h4-5,12-15,18H,2-3,6-11H2,1H3/t13-,15?,18?/m0/s1.
What are the key properties of 1-[(4S)-2-bicyclo[2.2.1]heptanyl]-4-[2-methoxy-5-(trifluoromethyl)phenyl]piperidine?
1-[(4S)-2-bicyclo[2.2.1]heptanyl]-4-[2-methoxy-5-(trifluoromethyl)phenyl]piperidine has a molecular weight of 353.43 g/mol, XLogP of 5.08, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-2-bicyclo[2.2.1]heptanyl]-4-[2-methoxy-5-(trifluoromethyl)phenyl]piperidine is sourced from PubChem (CID 58771931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).