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

C25H29F2NO — CID 58772124

IUPAC1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-[5-(2,4-difluorophenyl)-2-methoxyphenyl]piperidine
SMILESCOc1ccc(-c2ccc(F)cc2F)cc1C1CCN([C@H]2C[C@H]3CC[C@H]2C3)CC1
InChIInChI=1S/C25H29F2NO/c1-29-25-7-4-18(21-6-5-20(26)15-23(21)27)14-22(25)17-8-10-28(11-9-17)24-13-16-2-3-19(24)12-16/h4-7,14-17,19,24H,2-3,8-13H2,1H3/t16-,19-,24-/m0/s1
InChIKeyPQGZMWNQKMEXSY-UXSWERMXSA-N
MW397.51 g/mol
LogP6.01
Rot. Bonds4

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

1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-[5-(2,4-difluorophenyl)-2-methoxyphenyl]piperidine (PubChem CID 58772124) has the molecular formula C25H29F2NO and a molecular weight of 397.51 g/mol. Its IUPAC name is 1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-[5-(2,4-difluorophenyl)-2-methoxyphenyl]piperidine.

Molecular Properties

Compound Name1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-[5-(2,4-difluorophenyl)-2-methoxyphenyl]piperidine
PubChem CID58772124
Molecular FormulaC25H29F2NO
Molecular Weight397.51 g/mol
Exact Mass397.22
IUPAC Name1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-[5-(2,4-difluorophenyl)-2-methoxyphenyl]piperidine
SMILESCOc1ccc(-c2ccc(F)cc2F)cc1C1CCN([C@H]2C[C@H]3CC[C@H]2C3)CC1
InChIInChI=1S/C25H29F2NO/c1-29-25-7-4-18(21-6-5-20(26)15-23(21)27)14-22(25)17-8-10-28(11-9-17)24-13-16-2-3-19(24)12-16/h4-7,14-17,19,24H,2-3,8-13H2,1H3/t16-,19-,24-/m0/s1
InChIKeyPQGZMWNQKMEXSY-UXSWERMXSA-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,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-[5-(2,4-difluorophenyl)-2-methoxyphenyl]piperidine?
The IUPAC name of 1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-[5-(2,4-difluorophenyl)-2-methoxyphenyl]piperidine (CID 58772124) is 1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-[5-(2,4-difluorophenyl)-2-methoxyphenyl]piperidine.
What is the SMILES notation for 1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-[5-(2,4-difluorophenyl)-2-methoxyphenyl]piperidine?
The canonical SMILES for 1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-[5-(2,4-difluorophenyl)-2-methoxyphenyl]piperidine is COc1ccc(-c2ccc(F)cc2F)cc1C1CCN([C@H]2C[C@H]3CC[C@H]2C3)CC1.
What is the InChIKey of 1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-[5-(2,4-difluorophenyl)-2-methoxyphenyl]piperidine?
The InChIKey is PQGZMWNQKMEXSY-UXSWERMXSA-N. The full InChI is InChI=1S/C25H29F2NO/c1-29-25-7-4-18(21-6-5-20(26)15-23(21)27)14-22(25)17-8-10-28(11-9-17)24-13-16-2-3-19(24)12-16/h4-7,14-17,19,24H,2-3,8-13H2,1H3/t16-,19-,24-/m0/s1.
What are the key properties of 1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-[5-(2,4-difluorophenyl)-2-methoxyphenyl]piperidine?
1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-[5-(2,4-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,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-[5-(2,4-difluorophenyl)-2-methoxyphenyl]piperidine is sourced from PubChem (CID 58772124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).