1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-[5-(2,3-difluorophenyl)-2-methoxyphenyl]piperidine

C25H29F2NO — CID 58771937

IUPAC1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-[5-(2,3-difluorophenyl)-2-methoxyphenyl]piperidine
SMILESCOc1ccc(-c2cccc(F)c2F)cc1C1CCN([C@@H]2C[C@H]3CC[C@H]2C3)CC1
InChIInChI=1S/C25H29F2NO/c1-29-24-8-7-18(20-3-2-4-22(26)25(20)27)15-21(24)17-9-11-28(12-10-17)23-14-16-5-6-19(23)13-16/h2-4,7-8,15-17,19,23H,5-6,9-14H2,1H3/t16-,19-,23+/m0/s1
InChIKeyCSIRZVADQQYJKR-BTCOZLQPSA-N
MW397.51 g/mol
LogP6.01
Rot. Bonds4

About 1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-[5-(2,3-difluorophenyl)-2-methoxyphenyl]piperidine

1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-[5-(2,3-difluorophenyl)-2-methoxyphenyl]piperidine (PubChem CID 58771937) has the molecular formula C25H29F2NO and a molecular weight of 397.51 g/mol. Its IUPAC name is 1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-[5-(2,3-difluorophenyl)-2-methoxyphenyl]piperidine.

Molecular Properties

Compound Name1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-[5-(2,3-difluorophenyl)-2-methoxyphenyl]piperidine
PubChem CID58771937
Molecular FormulaC25H29F2NO
Molecular Weight397.51 g/mol
Exact Mass397.22
IUPAC Name1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-[5-(2,3-difluorophenyl)-2-methoxyphenyl]piperidine
SMILESCOc1ccc(-c2cccc(F)c2F)cc1C1CCN([C@@H]2C[C@H]3CC[C@H]2C3)CC1
InChIInChI=1S/C25H29F2NO/c1-29-24-8-7-18(20-3-2-4-22(26)25(20)27)15-21(24)17-9-11-28(12-10-17)23-14-16-5-6-19(23)13-16/h2-4,7-8,15-17,19,23H,5-6,9-14H2,1H3/t16-,19-,23+/m0/s1
InChIKeyCSIRZVADQQYJKR-BTCOZLQPSA-N
XLogP6.01
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.51
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-[5-(2,3-difluorophenyl)-2-methoxyphenyl]piperidine?
The IUPAC name of 1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-[5-(2,3-difluorophenyl)-2-methoxyphenyl]piperidine (CID 58771937) is 1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-[5-(2,3-difluorophenyl)-2-methoxyphenyl]piperidine.
What is the SMILES notation for 1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-[5-(2,3-difluorophenyl)-2-methoxyphenyl]piperidine?
The canonical SMILES for 1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-[5-(2,3-difluorophenyl)-2-methoxyphenyl]piperidine is COc1ccc(-c2cccc(F)c2F)cc1C1CCN([C@@H]2C[C@H]3CC[C@H]2C3)CC1.
What is the InChIKey of 1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-[5-(2,3-difluorophenyl)-2-methoxyphenyl]piperidine?
The InChIKey is CSIRZVADQQYJKR-BTCOZLQPSA-N. The full InChI is InChI=1S/C25H29F2NO/c1-29-24-8-7-18(20-3-2-4-22(26)25(20)27)15-21(24)17-9-11-28(12-10-17)23-14-16-5-6-19(23)13-16/h2-4,7-8,15-17,19,23H,5-6,9-14H2,1H3/t16-,19-,23+/m0/s1.
What are the key properties of 1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-[5-(2,3-difluorophenyl)-2-methoxyphenyl]piperidine?
1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-[5-(2,3-difluorophenyl)-2-methoxyphenyl]piperidine has a molecular weight of 397.51 g/mol, XLogP of 6.01, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-[5-(2,3-difluorophenyl)-2-methoxyphenyl]piperidine is sourced from PubChem (CID 58771937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).