1-[(1S,4S)-2-bicyclo[2.2.1]heptanyl]-4-[2-methyl-3-(trifluoromethyl)phenyl]piperidine;1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-[2-(oxan-2-ylmethoxy)phenyl]piperidine;3-[3-[1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]piperidin-4-yl]-4-methoxyphenyl]pyridine

C68H91F3N4O3 — CID 159377618

IUPAC1-[(1S,4S)-2-bicyclo[2.2.1]heptanyl]-4-[2-methyl-3-(trifluoromethyl)phenyl]piperidine;1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-[2-(oxan-2-ylmethoxy)phenyl]piperidine;3-[3-[1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]piperidin-4-yl]-4-methoxyphenyl]pyridine
SMILESCOc1ccc(-c2cccnc2)cc1C1CCN([C@H]2C[C@H]3CC[C@H]2C3)CC1.Cc1c(C2CCN(C3C[C@H]4CC[C@H]3C4)CC2)cccc1C(F)(F)F.c1ccc(C2CCN([C@H]3C[C@H]4CC[C@H]3C4)CC2)c(OCC2CCCCO2)c1
InChIInChI=1S/C24H30N2O.C24H35NO2.C20H26F3N/c1-27-24-7-6-19(21-3-2-10-25-16-21)15-22(24)18-8-11-26(12-9-18)23-14-17-4-5-20(23)13-17;1-2-7-24(27-17-21-5-3-4-14-26-21)22(6-1)19-10-12-25(13-11-19)23-16-18-8-9-20(23)15-18;1-13-17(3-2-4-18(13)20(21,22)23)15-7-9-24(10-8-15)19-12-14-5-6-16(19)11-14/h2-3,6-7,10,15-18,20,23H,4-5,8-9,11-14H2,1H3;1-2,6-7,18-21,23H,3-5,8-17H2;2-4,14-16,19H,5-12H2,1H3/t17-,20-,23-;18-,20-,21?,23-;14-,16-,19?/m000/s1
InChIKeyLKNBCDLVIQOKNG-LKZPJRJNSA-N
MW1069.49 g/mol
LogP15.51
Rot. Bonds11

About 1-[(1S,4S)-2-bicyclo[2.2.1]heptanyl]-4-[2-methyl-3-(trifluoromethyl)phenyl]piperidine;1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-[2-(oxan-2-ylmethoxy)phenyl]piperidine;3-[3-[1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]piperidin-4-yl]-4-methoxyphenyl]pyridine

1-[(1S,4S)-2-bicyclo[2.2.1]heptanyl]-4-[2-methyl-3-(trifluoromethyl)phenyl]piperidine;1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-[2-(oxan-2-ylmethoxy)phenyl]piperidine;3-[3-[1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]piperidin-4-yl]-4-methoxyphenyl]pyridine (PubChem CID 159377618) has the molecular formula C68H91F3N4O3 and a molecular weight of 1069.49 g/mol. Its IUPAC name is 1-[(1S,4S)-2-bicyclo[2.2.1]heptanyl]-4-[2-methyl-3-(trifluoromethyl)phenyl]piperidine;1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-[2-(oxan-2-ylmethoxy)phenyl]piperidine;3-[3-[1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]piperidin-4-yl]-4-methoxyphenyl]pyridine.

Molecular Properties

Compound Name1-[(1S,4S)-2-bicyclo[2.2.1]heptanyl]-4-[2-methyl-3-(trifluoromethyl)phenyl]piperidine;1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-[2-(oxan-2-ylmethoxy)phenyl]piperidine;3-[3-[1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]piperidin-4-yl]-4-methoxyphenyl]pyridine
PubChem CID159377618
Molecular FormulaC68H91F3N4O3
Molecular Weight1069.49 g/mol
Exact Mass1068.70
IUPAC Name1-[(1S,4S)-2-bicyclo[2.2.1]heptanyl]-4-[2-methyl-3-(trifluoromethyl)phenyl]piperidine;1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-[2-(oxan-2-ylmethoxy)phenyl]piperidine;3-[3-[1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]piperidin-4-yl]-4-methoxyphenyl]pyridine
SMILESCOc1ccc(-c2cccnc2)cc1C1CCN([C@H]2C[C@H]3CC[C@H]2C3)CC1.Cc1c(C2CCN(C3C[C@H]4CC[C@H]3C4)CC2)cccc1C(F)(F)F.c1ccc(C2CCN([C@H]3C[C@H]4CC[C@H]3C4)CC2)c(OCC2CCCCO2)c1
InChIInChI=1S/C24H30N2O.C24H35NO2.C20H26F3N/c1-27-24-7-6-19(21-3-2-10-25-16-21)15-22(24)18-8-11-26(12-9-18)23-14-17-4-5-20(23)13-17;1-2-7-24(27-17-21-5-3-4-14-26-21)22(6-1)19-10-12-25(13-11-19)23-16-18-8-9-20(23)15-18;1-13-17(3-2-4-18(13)20(21,22)23)15-7-9-24(10-8-15)19-12-14-5-6-16(19)11-14/h2-3,6-7,10,15-18,20,23H,4-5,8-9,11-14H2,1H3;1-2,6-7,18-21,23H,3-5,8-17H2;2-4,14-16,19H,5-12H2,1H3/t17-,20-,23-;18-,20-,21?,23-;14-,16-,19?/m000/s1
InChIKeyLKNBCDLVIQOKNG-LKZPJRJNSA-N
XLogP15.51
TPSA50.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001069.49
LogP ≤ 515.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[(1S,4S)-2-bicyclo[2.2.1]heptanyl]-4-[2-methyl-3-(trifluoromethyl)phenyl]piperidine;1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-[2-(oxan-2-ylmethoxy)phenyl]piperidine;3-[3-[1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]piperidin-4-yl]-4-methoxyphenyl]pyridine with MolForge

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Related Compounds

4-[1-[[7-fluoro-2-[7-fluoro-1-[[4-(4-fluorophenoxy)piperidin-1-yl]methyl]-2,3-dihydro-1H-inden-5-yl]-5-[6-methoxy-1-[(4-pyridin-4-yloxypiperidin-1-yl)methyl]-2,3-dihydro-1H-inden-2-yl]-2,3-dihydro-1H-inden-1-yl]methyl]piperidin-4-yl]oxypyridine
CID 134242853
1-[(4S)-2-bicyclo[2.2.1]heptanyl]-4-[2-methyl-3-(trifluoromethyl)phenyl]piperidine;1-[(2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-[2-(oxan-2-ylmethoxy)phenyl]piperidine;3-[3-[1-[(2R,4S)-2-bicyclo[2.2.1]heptanyl]piperidin-4-yl]-4-methoxyphenyl]pyridine;ethyl 4-[[4-[2-methoxy-5-(4-methylsulfonylphenyl)phenyl]piperidin-1-yl]methyl]piperidine-1-carboxylate
CID 157769749
2',7'-bis(2-methylbutoxy)spiro[9H-indeno[1,2-b]pyridin-9-ide-5,9'-fluorene];2',7'-bis(trifluoromethyl)spiro[9H-indeno[1,2-b]pyridin-9-ide-5,9'-fluorene];2',7'-difluorospiro[9H-indeno[1,2-b]pyridin-9-ide-5,9'-fluorene];tetrakis(iridium);2'-(2-methylbutyl)-7'-pentan-2-ylspiro[9H-indeno[1,2-b]pyridin-9-ide-5,9'-fluorene]
CID 158071499
ethane;1-[(7-fluoro-2,3-dihydro-1H-inden-1-yl)methyl]-4-(4-fluorophenoxy)piperidine;4-[1-[(7-fluoro-2,3-dihydro-1H-inden-1-yl)methyl]piperidin-4-yl]oxypyridine;4-[1-[(6-methoxy-2,3-dihydro-1H-inden-1-yl)methyl]piperidin-4-yl]oxypyridine
CID 142283531
5,5-bis(4-fluorophenyl)-9H-indeno[1,2-b]pyridin-9-ide;5,5-bis[4-(2-methylbutoxy)phenyl]-9H-indeno[1,2-b]pyridin-9-ide;5,5-bis(4-methylphenyl)-9H-indeno[1,2-b]pyridin-9-ide;2',7'-ditert-butylspiro[9H-indeno[1,2-b]pyridin-9-ide-5,9'-fluorene];2',7'-dimethylspiro[9H-indeno[1,2-b]pyridin-9-ide-5,9'-fluorene];platinum;spiro[9H-indeno[1,2-b]pyridin-9-ide-5,9'-fluorene]
CID 160268361
2',7'-bis(2-methylbutoxy)spiro[9H-indeno[1,2-b]pyridin-9-ide-5,9'-fluorene];2',7'-difluorospiro[9H-indeno[1,2-b]pyridin-9-ide-5,9'-fluorene];2'-(2-methylbutyl)-7'-pentan-2-ylspiro[9H-indeno[1,2-b]pyridin-9-ide-5,9'-fluorene];platinum;2-N',2-N',7-N',7-N'-tetramethylspiro[9H-indeno[1,2-b]pyridin-9-ide-5,9'-fluorene]-2',7'-diamine
CID 162167101

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,4S)-2-bicyclo[2.2.1]heptanyl]-4-[2-methyl-3-(trifluoromethyl)phenyl]piperidine;1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-[2-(oxan-2-ylmethoxy)phenyl]piperidine;3-[3-[1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]piperidin-4-yl]-4-methoxyphenyl]pyridine?
The IUPAC name of 1-[(1S,4S)-2-bicyclo[2.2.1]heptanyl]-4-[2-methyl-3-(trifluoromethyl)phenyl]piperidine;1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-[2-(oxan-2-ylmethoxy)phenyl]piperidine;3-[3-[1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]piperidin-4-yl]-4-methoxyphenyl]pyridine (CID 159377618) is 1-[(1S,4S)-2-bicyclo[2.2.1]heptanyl]-4-[2-methyl-3-(trifluoromethyl)phenyl]piperidine;1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-[2-(oxan-2-ylmethoxy)phenyl]piperidine;3-[3-[1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]piperidin-4-yl]-4-methoxyphenyl]pyridine.
What is the SMILES notation for 1-[(1S,4S)-2-bicyclo[2.2.1]heptanyl]-4-[2-methyl-3-(trifluoromethyl)phenyl]piperidine;1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-[2-(oxan-2-ylmethoxy)phenyl]piperidine;3-[3-[1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]piperidin-4-yl]-4-methoxyphenyl]pyridine?
The canonical SMILES for 1-[(1S,4S)-2-bicyclo[2.2.1]heptanyl]-4-[2-methyl-3-(trifluoromethyl)phenyl]piperidine;1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-[2-(oxan-2-ylmethoxy)phenyl]piperidine;3-[3-[1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]piperidin-4-yl]-4-methoxyphenyl]pyridine is COc1ccc(-c2cccnc2)cc1C1CCN([C@H]2C[C@H]3CC[C@H]2C3)CC1.Cc1c(C2CCN(C3C[C@H]4CC[C@H]3C4)CC2)cccc1C(F)(F)F.c1ccc(C2CCN([C@H]3C[C@H]4CC[C@H]3C4)CC2)c(OCC2CCCCO2)c1.
What is the InChIKey of 1-[(1S,4S)-2-bicyclo[2.2.1]heptanyl]-4-[2-methyl-3-(trifluoromethyl)phenyl]piperidine;1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-[2-(oxan-2-ylmethoxy)phenyl]piperidine;3-[3-[1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]piperidin-4-yl]-4-methoxyphenyl]pyridine?
The InChIKey is LKNBCDLVIQOKNG-LKZPJRJNSA-N. The full InChI is InChI=1S/C24H30N2O.C24H35NO2.C20H26F3N/c1-27-24-7-6-19(21-3-2-10-25-16-21)15-22(24)18-8-11-26(12-9-18)23-14-17-4-5-20(23)13-17;1-2-7-24(27-17-21-5-3-4-14-26-21)22(6-1)19-10-12-25(13-11-19)23-16-18-8-9-20(23)15-18;1-13-17(3-2-4-18(13)20(21,22)23)15-7-9-24(10-8-15)19-12-14-5-6-16(19)11-14/h2-3,6-7,10,15-18,20,23H,4-5,8-9,11-14H2,1H3;1-2,6-7,18-21,23H,3-5,8-17H2;2-4,14-16,19H,5-12H2,1H3/t17-,20-,23-;18-,20-,21?,23-;14-,16-,19?/m000/s1.
What are the key properties of 1-[(1S,4S)-2-bicyclo[2.2.1]heptanyl]-4-[2-methyl-3-(trifluoromethyl)phenyl]piperidine;1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-[2-(oxan-2-ylmethoxy)phenyl]piperidine;3-[3-[1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]piperidin-4-yl]-4-methoxyphenyl]pyridine?
1-[(1S,4S)-2-bicyclo[2.2.1]heptanyl]-4-[2-methyl-3-(trifluoromethyl)phenyl]piperidine;1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-[2-(oxan-2-ylmethoxy)phenyl]piperidine;3-[3-[1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]piperidin-4-yl]-4-methoxyphenyl]pyridine has a molecular weight of 1069.49 g/mol, XLogP of 15.51, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,4S)-2-bicyclo[2.2.1]heptanyl]-4-[2-methyl-3-(trifluoromethyl)phenyl]piperidine;1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-[2-(oxan-2-ylmethoxy)phenyl]piperidine;3-[3-[1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]piperidin-4-yl]-4-methoxyphenyl]pyridine is sourced from PubChem (CID 159377618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).