4-[3-[1-[(1S,4S)-2-bicyclo[2.2.1]heptanyl]piperidin-4-yl]-4-methoxyphenyl]benzamide;1-[4-[3-[1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]piperidin-4-yl]-4-methoxyphenyl]phenyl]ethanone;1-[[(1R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-fluoro-4-(5-fluoro-2-methoxyphenyl)piperidine

C73H90F2N4O5 — CID 159896179

IUPAC4-[3-[1-[(1S,4S)-2-bicyclo[2.2.1]heptanyl]piperidin-4-yl]-4-methoxyphenyl]benzamide;1-[4-[3-[1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]piperidin-4-yl]-4-methoxyphenyl]phenyl]ethanone;1-[[(1R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-fluoro-4-(5-fluoro-2-methoxyphenyl)piperidine
SMILESCOc1ccc(-c2ccc(C(C)=O)cc2)cc1C1CCN([C@H]2C[C@H]3CC[C@H]2C3)CC1.COc1ccc(-c2ccc(C(N)=O)cc2)cc1C1CCN(C2C[C@H]3CC[C@H]2C3)CC1.COc1ccc(F)cc1C1(F)CCN(CC2C[C@H]3C=C[C@H]2C3)CC1
InChIInChI=1S/C27H33NO2.C26H32N2O2.C20H25F2NO/c1-18(29)20-5-7-21(8-6-20)23-9-10-27(30-2)25(17-23)22-11-13-28(14-12-22)26-16-19-3-4-24(26)15-19;1-30-25-9-8-21(18-4-6-20(7-5-18)26(27)29)16-23(25)19-10-12-28(13-11-19)24-15-17-2-3-22(24)14-17;1-24-19-5-4-17(21)12-18(19)20(22)6-8-23(9-7-20)13-16-11-14-2-3-15(16)10-14/h5-10,17,19,22,24,26H,3-4,11-16H2,1-2H3;4-9,16-17,19,22,24H,2-3,10-15H2,1H3,(H2,27,29);2-5,12,14-16H,6-11,13H2,1H3/t19-,24-,26-;17-,22-,24?;14-,15-,16?/m000/s1
InChIKeyNVJHVOWOENJTSG-VSYLBYGYSA-N
MW1141.54 g/mol
LogP15.07
Rot. Bonds14

About 4-[3-[1-[(1S,4S)-2-bicyclo[2.2.1]heptanyl]piperidin-4-yl]-4-methoxyphenyl]benzamide;1-[4-[3-[1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]piperidin-4-yl]-4-methoxyphenyl]phenyl]ethanone;1-[[(1R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-fluoro-4-(5-fluoro-2-methoxyphenyl)piperidine

4-[3-[1-[(1S,4S)-2-bicyclo[2.2.1]heptanyl]piperidin-4-yl]-4-methoxyphenyl]benzamide;1-[4-[3-[1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]piperidin-4-yl]-4-methoxyphenyl]phenyl]ethanone;1-[[(1R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-fluoro-4-(5-fluoro-2-methoxyphenyl)piperidine (PubChem CID 159896179) has the molecular formula C73H90F2N4O5 and a molecular weight of 1141.54 g/mol. Its IUPAC name is 4-[3-[1-[(1S,4S)-2-bicyclo[2.2.1]heptanyl]piperidin-4-yl]-4-methoxyphenyl]benzamide;1-[4-[3-[1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]piperidin-4-yl]-4-methoxyphenyl]phenyl]ethanone;1-[[(1R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-fluoro-4-(5-fluoro-2-methoxyphenyl)piperidine.

Molecular Properties

Compound Name4-[3-[1-[(1S,4S)-2-bicyclo[2.2.1]heptanyl]piperidin-4-yl]-4-methoxyphenyl]benzamide;1-[4-[3-[1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]piperidin-4-yl]-4-methoxyphenyl]phenyl]ethanone;1-[[(1R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-fluoro-4-(5-fluoro-2-methoxyphenyl)piperidine
PubChem CID159896179
Molecular FormulaC73H90F2N4O5
Molecular Weight1141.54 g/mol
Exact Mass1140.69
IUPAC Name4-[3-[1-[(1S,4S)-2-bicyclo[2.2.1]heptanyl]piperidin-4-yl]-4-methoxyphenyl]benzamide;1-[4-[3-[1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]piperidin-4-yl]-4-methoxyphenyl]phenyl]ethanone;1-[[(1R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-fluoro-4-(5-fluoro-2-methoxyphenyl)piperidine
SMILESCOc1ccc(-c2ccc(C(C)=O)cc2)cc1C1CCN([C@H]2C[C@H]3CC[C@H]2C3)CC1.COc1ccc(-c2ccc(C(N)=O)cc2)cc1C1CCN(C2C[C@H]3CC[C@H]2C3)CC1.COc1ccc(F)cc1C1(F)CCN(CC2C[C@H]3C=C[C@H]2C3)CC1
InChIInChI=1S/C27H33NO2.C26H32N2O2.C20H25F2NO/c1-18(29)20-5-7-21(8-6-20)23-9-10-27(30-2)25(17-23)22-11-13-28(14-12-22)26-16-19-3-4-24(26)15-19;1-30-25-9-8-21(18-4-6-20(7-5-18)26(27)29)16-23(25)19-10-12-28(13-11-19)24-15-17-2-3-22(24)14-17;1-24-19-5-4-17(21)12-18(19)20(22)6-8-23(9-7-20)13-16-11-14-2-3-15(16)10-14/h5-10,17,19,22,24,26H,3-4,11-16H2,1-2H3;4-9,16-17,19,22,24H,2-3,10-15H2,1H3,(H2,27,29);2-5,12,14-16H,6-11,13H2,1H3/t19-,24-,26-;17-,22-,24?;14-,15-,16?/m000/s1
InChIKeyNVJHVOWOENJTSG-VSYLBYGYSA-N
XLogP15.07
TPSA97.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001141.54
LogP ≤ 515.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-[3-[1-[(1S,4S)-2-bicyclo[2.2.1]heptanyl]piperidin-4-yl]-4-methoxyphenyl]benzamide;1-[4-[3-[1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]piperidin-4-yl]-4-methoxyphenyl]phenyl]ethanone;1-[[(1R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-fluoro-4-(5-fluoro-2-methoxyphenyl)piperidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[1-[(1S,4S)-2-bicyclo[2.2.1]heptanyl]piperidin-4-yl]-4-methoxyphenyl]benzamide;1-[4-[3-[1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]piperidin-4-yl]-4-methoxyphenyl]phenyl]ethanone;1-[[(1R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-fluoro-4-(5-fluoro-2-methoxyphenyl)piperidine?
The IUPAC name of 4-[3-[1-[(1S,4S)-2-bicyclo[2.2.1]heptanyl]piperidin-4-yl]-4-methoxyphenyl]benzamide;1-[4-[3-[1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]piperidin-4-yl]-4-methoxyphenyl]phenyl]ethanone;1-[[(1R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-fluoro-4-(5-fluoro-2-methoxyphenyl)piperidine (CID 159896179) is 4-[3-[1-[(1S,4S)-2-bicyclo[2.2.1]heptanyl]piperidin-4-yl]-4-methoxyphenyl]benzamide;1-[4-[3-[1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]piperidin-4-yl]-4-methoxyphenyl]phenyl]ethanone;1-[[(1R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-fluoro-4-(5-fluoro-2-methoxyphenyl)piperidine.
What is the SMILES notation for 4-[3-[1-[(1S,4S)-2-bicyclo[2.2.1]heptanyl]piperidin-4-yl]-4-methoxyphenyl]benzamide;1-[4-[3-[1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]piperidin-4-yl]-4-methoxyphenyl]phenyl]ethanone;1-[[(1R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-fluoro-4-(5-fluoro-2-methoxyphenyl)piperidine?
The canonical SMILES for 4-[3-[1-[(1S,4S)-2-bicyclo[2.2.1]heptanyl]piperidin-4-yl]-4-methoxyphenyl]benzamide;1-[4-[3-[1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]piperidin-4-yl]-4-methoxyphenyl]phenyl]ethanone;1-[[(1R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-fluoro-4-(5-fluoro-2-methoxyphenyl)piperidine is COc1ccc(-c2ccc(C(C)=O)cc2)cc1C1CCN([C@H]2C[C@H]3CC[C@H]2C3)CC1.COc1ccc(-c2ccc(C(N)=O)cc2)cc1C1CCN(C2C[C@H]3CC[C@H]2C3)CC1.COc1ccc(F)cc1C1(F)CCN(CC2C[C@H]3C=C[C@H]2C3)CC1.
What is the InChIKey of 4-[3-[1-[(1S,4S)-2-bicyclo[2.2.1]heptanyl]piperidin-4-yl]-4-methoxyphenyl]benzamide;1-[4-[3-[1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]piperidin-4-yl]-4-methoxyphenyl]phenyl]ethanone;1-[[(1R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-fluoro-4-(5-fluoro-2-methoxyphenyl)piperidine?
The InChIKey is NVJHVOWOENJTSG-VSYLBYGYSA-N. The full InChI is InChI=1S/C27H33NO2.C26H32N2O2.C20H25F2NO/c1-18(29)20-5-7-21(8-6-20)23-9-10-27(30-2)25(17-23)22-11-13-28(14-12-22)26-16-19-3-4-24(26)15-19;1-30-25-9-8-21(18-4-6-20(7-5-18)26(27)29)16-23(25)19-10-12-28(13-11-19)24-15-17-2-3-22(24)14-17;1-24-19-5-4-17(21)12-18(19)20(22)6-8-23(9-7-20)13-16-11-14-2-3-15(16)10-14/h5-10,17,19,22,24,26H,3-4,11-16H2,1-2H3;4-9,16-17,19,22,24H,2-3,10-15H2,1H3,(H2,27,29);2-5,12,14-16H,6-11,13H2,1H3/t19-,24-,26-;17-,22-,24?;14-,15-,16?/m000/s1.
What are the key properties of 4-[3-[1-[(1S,4S)-2-bicyclo[2.2.1]heptanyl]piperidin-4-yl]-4-methoxyphenyl]benzamide;1-[4-[3-[1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]piperidin-4-yl]-4-methoxyphenyl]phenyl]ethanone;1-[[(1R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-fluoro-4-(5-fluoro-2-methoxyphenyl)piperidine?
4-[3-[1-[(1S,4S)-2-bicyclo[2.2.1]heptanyl]piperidin-4-yl]-4-methoxyphenyl]benzamide;1-[4-[3-[1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]piperidin-4-yl]-4-methoxyphenyl]phenyl]ethanone;1-[[(1R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-fluoro-4-(5-fluoro-2-methoxyphenyl)piperidine has a molecular weight of 1141.54 g/mol, XLogP of 15.07, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[1-[(1S,4S)-2-bicyclo[2.2.1]heptanyl]piperidin-4-yl]-4-methoxyphenyl]benzamide;1-[4-[3-[1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]piperidin-4-yl]-4-methoxyphenyl]phenyl]ethanone;1-[[(1R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-fluoro-4-(5-fluoro-2-methoxyphenyl)piperidine is sourced from PubChem (CID 159896179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).