[(1S,2R)-2-[(1S)-1-[1-[[1-(2,6-difluoro-4-methylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-2-(2-ethylimidazol-1-yl)-1-phenylethyl]cyclopentyl] propanoate

C37H48F2N4O2 — CID 158622245

IUPAC[(1S,2R)-2-[(1S)-1-[1-[[1-(2,6-difluoro-4-methylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-2-(2-ethylimidazol-1-yl)-1-phenylethyl]cyclopentyl] propanoate
SMILESCCC(=O)O[C@H]1CCC[C@@H]1[C@](Cn1ccnc1CC)(c1ccccc1)C1CCN(CC2CN(c3c(F)cc(C)cc3F)C2)CC1
InChIInChI=1S/C37H48F2N4O2/c1-4-34-40-16-19-42(34)25-37(28-10-7-6-8-11-28,30-12-9-13-33(30)45-35(44)5-2)29-14-17-41(18-15-29)22-27-23-43(24-27)36-31(38)20-26(3)21-32(36)39/h6-8,10-11,16,19-21,27,29-30,33H,4-5,9,12-15,17-18,22-25H2,1-3H3/t30-,33-,37+/m0/s1
InChIKeyHFGDROWVKTUORZ-RDPUEVICSA-N
MW618.81 g/mol
LogP6.94
Rot. Bonds11

About [(1S,2R)-2-[(1S)-1-[1-[[1-(2,6-difluoro-4-methylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-2-(2-ethylimidazol-1-yl)-1-phenylethyl]cyclopentyl] propanoate

[(1S,2R)-2-[(1S)-1-[1-[[1-(2,6-difluoro-4-methylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-2-(2-ethylimidazol-1-yl)-1-phenylethyl]cyclopentyl] propanoate (PubChem CID 158622245) has the molecular formula C37H48F2N4O2 and a molecular weight of 618.81 g/mol. Its IUPAC name is [(1S,2R)-2-[(1S)-1-[1-[[1-(2,6-difluoro-4-methylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-2-(2-ethylimidazol-1-yl)-1-phenylethyl]cyclopentyl] propanoate.

Molecular Properties

Compound Name[(1S,2R)-2-[(1S)-1-[1-[[1-(2,6-difluoro-4-methylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-2-(2-ethylimidazol-1-yl)-1-phenylethyl]cyclopentyl] propanoate
PubChem CID158622245
Molecular FormulaC37H48F2N4O2
Molecular Weight618.81 g/mol
Exact Mass618.37
IUPAC Name[(1S,2R)-2-[(1S)-1-[1-[[1-(2,6-difluoro-4-methylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-2-(2-ethylimidazol-1-yl)-1-phenylethyl]cyclopentyl] propanoate
SMILESCCC(=O)O[C@H]1CCC[C@@H]1[C@](Cn1ccnc1CC)(c1ccccc1)C1CCN(CC2CN(c3c(F)cc(C)cc3F)C2)CC1
InChIInChI=1S/C37H48F2N4O2/c1-4-34-40-16-19-42(34)25-37(28-10-7-6-8-11-28,30-12-9-13-33(30)45-35(44)5-2)29-14-17-41(18-15-29)22-27-23-43(24-27)36-31(38)20-26(3)21-32(36)39/h6-8,10-11,16,19-21,27,29-30,33H,4-5,9,12-15,17-18,22-25H2,1-3H3/t30-,33-,37+/m0/s1
InChIKeyHFGDROWVKTUORZ-RDPUEVICSA-N
XLogP6.94
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.81
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(1S,2R)-2-[(1S)-1-[1-[[1-(2,6-difluoro-4-methylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-2-(2-ethylimidazol-1-yl)-1-phenylethyl]cyclopentyl] propanoate with MolForge

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Related Compounds

4-[3-[[4-[(1S)-2-(2-ethylimidazol-1-yl)-1-(3-fluorophenyl)-1-[(1R,2S)-2-methoxycyclopentyl]ethyl]piperidin-1-yl]methyl]azetidin-1-yl]-3,5-difluorobenzonitrile
CID 166724150
[(1S,2R)-2-[(1S)-1-(3-fluorophenyl)-1-[1-[[1-(4-methylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-2-(3-methyl-1,2,4-triazol-4-yl)ethyl]cyclopentyl] propanoate
CID 158397063
benzyl 2-[3-[[4-[(1S)-2-(2-ethylimidazol-1-yl)-1-(3-fluorophenyl)-1-[(1R,2S)-2-propanoyloxycyclopentyl]ethyl]piperidin-1-yl]methyl]azetidin-1-yl]-5-methylbenzoate;[(1S,2R)-2-[(1S)-2-(dimethylamino)-1-(3-fluorophenyl)-1-[1-[[1-(4-methylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl] propanoate;[(1S,2R)-2-[(1R)-2-(dimethylamino)-1-(3-fluorophenyl)-1-[1-[[1-(4-methylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl] propanoate;[(1S,2R)-2-[(1S)-1-[1-[[1-(4-ethyl-2-formyloxyphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-2-(2-ethylimidazol-1-yl)-1-(3-fluorophenyl)ethyl]cyclopentyl] propanoate;[(1S,2R)-2-[(1S)-2-(2-ethylimidazol-1-yl)-1-(3-fluorophenyl)-1-[1-[[1-(4-methylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl] propanoate
CID 158341366
[(1S,2R)-2-[(1S)-2-amino-1-(3-fluorophenyl)-1-[1-[[1-(4-methylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl] propanoate
CID 160802210
methyl N-[(1S,2R)-2-[(1R)-1-[1-[[1-(4-cyclopropylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-2-(2-ethylimidazol-1-yl)-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate
CID 162481538
[(1R,2S)-2-[2-(2-ethylimidazol-1-yl)-1-[1-[[1-(4-isocyanophenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1-phenylethyl]cyclopentyl] N-methylcarbamate;[(1R,2S)-2-[1-(3-fluorophenyl)-1-[1-[[1-[4-(1-methylpyrazol-4-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-2-(2-methylpyrrol-1-yl)ethyl]cyclopentyl] N-methylcarbamate;[(1S,2R)-2-[1-(3-fluorophenyl)-1-[1-[[1-[4-(1-methylpyrazol-4-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-2-(2-methylpyrrol-1-yl)ethyl]cyclopentyl] N-methylcarbamate;[(1S,2R)-2-[1-[1-[[1-[4-(oxetan-3-ylsulfonyl)phenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-phenyl-2-pyrrol-1-ylethyl]cyclopentyl] N-methylcarbamate
CID 159806554
4-[3-[[4-[1-cyclopentyl-1-(3,5-difluorophenyl)-2-(2-ethylimidazol-1-yl)ethyl]piperidin-1-yl]methyl]azetidin-1-yl]benzonitrile
CID 166724163
[(1S,2R)-2-[(1S)-2-(2-ethylimidazol-1-yl)-1-(3-fluorophenyl)-1-[1-[[1-[4-[4-(prop-2-enoylamino)cyclohexyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]carbamic acid
CID 156513827
[2-[1-[1-[[1-(4-chlorophenyl)azetidin-3-yl]methyl]piperidin-4-yl]-2-imidazol-1-yl-1-phenylethyl]cyclopentyl] N-methylcarbamate
CID 138618553
methyl 2-[(1R,2S)-2-[(1S)-2-(2-ethylimidazol-1-yl)-1-(3-fluorophenyl)-1-[1-[[1-[4-[3-(prop-2-enoylamino)cyclobutyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]acetate
CID 159725124
methyl N-[(1S,2R)-2-[(1S)-2-(2-ethylimidazol-1-yl)-1-(3-fluorophenyl)-1-[1-[[1-[4-(3-nitrophenyl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]carbamate
CID 153407620
4-[1-(2-methylcyclopentyl)-2-(2-methylimidazol-1-yl)-1-phenylethyl]-1-[[1-[4-(trifluoromethyl)phenyl]azetidin-3-yl]methyl]piperidine
CID 166724263

Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-2-[(1S)-1-[1-[[1-(2,6-difluoro-4-methylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-2-(2-ethylimidazol-1-yl)-1-phenylethyl]cyclopentyl] propanoate?
The IUPAC name of [(1S,2R)-2-[(1S)-1-[1-[[1-(2,6-difluoro-4-methylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-2-(2-ethylimidazol-1-yl)-1-phenylethyl]cyclopentyl] propanoate (CID 158622245) is [(1S,2R)-2-[(1S)-1-[1-[[1-(2,6-difluoro-4-methylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-2-(2-ethylimidazol-1-yl)-1-phenylethyl]cyclopentyl] propanoate.
What is the SMILES notation for [(1S,2R)-2-[(1S)-1-[1-[[1-(2,6-difluoro-4-methylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-2-(2-ethylimidazol-1-yl)-1-phenylethyl]cyclopentyl] propanoate?
The canonical SMILES for [(1S,2R)-2-[(1S)-1-[1-[[1-(2,6-difluoro-4-methylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-2-(2-ethylimidazol-1-yl)-1-phenylethyl]cyclopentyl] propanoate is CCC(=O)O[C@H]1CCC[C@@H]1[C@](Cn1ccnc1CC)(c1ccccc1)C1CCN(CC2CN(c3c(F)cc(C)cc3F)C2)CC1.
What is the InChIKey of [(1S,2R)-2-[(1S)-1-[1-[[1-(2,6-difluoro-4-methylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-2-(2-ethylimidazol-1-yl)-1-phenylethyl]cyclopentyl] propanoate?
The InChIKey is HFGDROWVKTUORZ-RDPUEVICSA-N. The full InChI is InChI=1S/C37H48F2N4O2/c1-4-34-40-16-19-42(34)25-37(28-10-7-6-8-11-28,30-12-9-13-33(30)45-35(44)5-2)29-14-17-41(18-15-29)22-27-23-43(24-27)36-31(38)20-26(3)21-32(36)39/h6-8,10-11,16,19-21,27,29-30,33H,4-5,9,12-15,17-18,22-25H2,1-3H3/t30-,33-,37+/m0/s1.
What are the key properties of [(1S,2R)-2-[(1S)-1-[1-[[1-(2,6-difluoro-4-methylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-2-(2-ethylimidazol-1-yl)-1-phenylethyl]cyclopentyl] propanoate?
[(1S,2R)-2-[(1S)-1-[1-[[1-(2,6-difluoro-4-methylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-2-(2-ethylimidazol-1-yl)-1-phenylethyl]cyclopentyl] propanoate has a molecular weight of 618.81 g/mol, XLogP of 6.94, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-2-[(1S)-1-[1-[[1-(2,6-difluoro-4-methylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-2-(2-ethylimidazol-1-yl)-1-phenylethyl]cyclopentyl] propanoate is sourced from PubChem (CID 158622245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).