4-[1-cyclopentyl-1-(3-fluorophenyl)-2-(2-propan-2-ylimidazol-1-yl)ethyl]-1-[[1-(4-cyclopropylsulfanylphenyl)azetidin-3-yl]methyl]piperidine

C37H49FN4S — CID 166724401

IUPAC4-[1-cyclopentyl-1-(3-fluorophenyl)-2-(2-propan-2-ylimidazol-1-yl)ethyl]-1-[[1-(4-cyclopropylsulfanylphenyl)azetidin-3-yl]methyl]piperidine
SMILESCC(C)c1nccn1CC(c1cccc(F)c1)(C1CCCC1)C1CCN(CC2CN(c3ccc(SC4CC4)cc3)C2)CC1
InChIInChI=1S/C37H49FN4S/c1-27(2)36-39-18-21-41(36)26-37(29-6-3-4-7-29,31-8-5-9-32(38)22-31)30-16-19-40(20-17-30)23-28-24-42(25-28)33-10-12-34(13-11-33)43-35-14-15-35/h5,8-13,18,21-22,27-30,35H,3-4,6-7,14-17,19-20,23-26H2,1-2H3
InChIKeyOQMPRKXHDLGXNP-UHFFFAOYSA-N
MW600.89 g/mol
LogP8.38
Rot. Bonds11

About 4-[1-cyclopentyl-1-(3-fluorophenyl)-2-(2-propan-2-ylimidazol-1-yl)ethyl]-1-[[1-(4-cyclopropylsulfanylphenyl)azetidin-3-yl]methyl]piperidine

4-[1-cyclopentyl-1-(3-fluorophenyl)-2-(2-propan-2-ylimidazol-1-yl)ethyl]-1-[[1-(4-cyclopropylsulfanylphenyl)azetidin-3-yl]methyl]piperidine (PubChem CID 166724401) has the molecular formula C37H49FN4S and a molecular weight of 600.89 g/mol. Its IUPAC name is 4-[1-cyclopentyl-1-(3-fluorophenyl)-2-(2-propan-2-ylimidazol-1-yl)ethyl]-1-[[1-(4-cyclopropylsulfanylphenyl)azetidin-3-yl]methyl]piperidine.

Molecular Properties

Compound Name4-[1-cyclopentyl-1-(3-fluorophenyl)-2-(2-propan-2-ylimidazol-1-yl)ethyl]-1-[[1-(4-cyclopropylsulfanylphenyl)azetidin-3-yl]methyl]piperidine
PubChem CID166724401
Molecular FormulaC37H49FN4S
Molecular Weight600.89 g/mol
Exact Mass600.37
IUPAC Name4-[1-cyclopentyl-1-(3-fluorophenyl)-2-(2-propan-2-ylimidazol-1-yl)ethyl]-1-[[1-(4-cyclopropylsulfanylphenyl)azetidin-3-yl]methyl]piperidine
SMILESCC(C)c1nccn1CC(c1cccc(F)c1)(C1CCCC1)C1CCN(CC2CN(c3ccc(SC4CC4)cc3)C2)CC1
InChIInChI=1S/C37H49FN4S/c1-27(2)36-39-18-21-41(36)26-37(29-6-3-4-7-29,31-8-5-9-32(38)22-31)30-16-19-40(20-17-30)23-28-24-42(25-28)33-10-12-34(13-11-33)43-35-14-15-35/h5,8-13,18,21-22,27-30,35H,3-4,6-7,14-17,19-20,23-26H2,1-2H3
InChIKeyOQMPRKXHDLGXNP-UHFFFAOYSA-N
XLogP8.38
TPSA24.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.89
LogP ≤ 58.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-[[4-[(1R)-1-cyclopentyl-1-(3-fluorophenyl)-2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl]methyl]azetidin-1-yl]benzonitrile;methyl carbamate
CID 145397424
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
4-[3-[[4-[1-(3-chlorophenyl)-1-cyclopentyl-2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl]methyl]azetidin-1-yl]benzonitrile
CID 145397387
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
[(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
4-[1-(2-methylcyclopentyl)-2-(2-methylimidazol-1-yl)-1-phenylethyl]-1-[[1-[4-(trifluoromethyl)phenyl]azetidin-3-yl]methyl]piperidine
CID 166724263
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
[(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
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)-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
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-[1-[(E)-4-piperidin-1-ylbut-2-enoyl]azetidin-3-yl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]carbamate
CID 153315460

Frequently Asked Questions

What is the IUPAC name of 4-[1-cyclopentyl-1-(3-fluorophenyl)-2-(2-propan-2-ylimidazol-1-yl)ethyl]-1-[[1-(4-cyclopropylsulfanylphenyl)azetidin-3-yl]methyl]piperidine?
The IUPAC name of 4-[1-cyclopentyl-1-(3-fluorophenyl)-2-(2-propan-2-ylimidazol-1-yl)ethyl]-1-[[1-(4-cyclopropylsulfanylphenyl)azetidin-3-yl]methyl]piperidine (CID 166724401) is 4-[1-cyclopentyl-1-(3-fluorophenyl)-2-(2-propan-2-ylimidazol-1-yl)ethyl]-1-[[1-(4-cyclopropylsulfanylphenyl)azetidin-3-yl]methyl]piperidine.
What is the SMILES notation for 4-[1-cyclopentyl-1-(3-fluorophenyl)-2-(2-propan-2-ylimidazol-1-yl)ethyl]-1-[[1-(4-cyclopropylsulfanylphenyl)azetidin-3-yl]methyl]piperidine?
The canonical SMILES for 4-[1-cyclopentyl-1-(3-fluorophenyl)-2-(2-propan-2-ylimidazol-1-yl)ethyl]-1-[[1-(4-cyclopropylsulfanylphenyl)azetidin-3-yl]methyl]piperidine is CC(C)c1nccn1CC(c1cccc(F)c1)(C1CCCC1)C1CCN(CC2CN(c3ccc(SC4CC4)cc3)C2)CC1.
What is the InChIKey of 4-[1-cyclopentyl-1-(3-fluorophenyl)-2-(2-propan-2-ylimidazol-1-yl)ethyl]-1-[[1-(4-cyclopropylsulfanylphenyl)azetidin-3-yl]methyl]piperidine?
The InChIKey is OQMPRKXHDLGXNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H49FN4S/c1-27(2)36-39-18-21-41(36)26-37(29-6-3-4-7-29,31-8-5-9-32(38)22-31)30-16-19-40(20-17-30)23-28-24-42(25-28)33-10-12-34(13-11-33)43-35-14-15-35/h5,8-13,18,21-22,27-30,35H,3-4,6-7,14-17,19-20,23-26H2,1-2H3.
What are the key properties of 4-[1-cyclopentyl-1-(3-fluorophenyl)-2-(2-propan-2-ylimidazol-1-yl)ethyl]-1-[[1-(4-cyclopropylsulfanylphenyl)azetidin-3-yl]methyl]piperidine?
4-[1-cyclopentyl-1-(3-fluorophenyl)-2-(2-propan-2-ylimidazol-1-yl)ethyl]-1-[[1-(4-cyclopropylsulfanylphenyl)azetidin-3-yl]methyl]piperidine has a molecular weight of 600.89 g/mol, XLogP of 8.38, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-cyclopentyl-1-(3-fluorophenyl)-2-(2-propan-2-ylimidazol-1-yl)ethyl]-1-[[1-(4-cyclopropylsulfanylphenyl)azetidin-3-yl]methyl]piperidine is sourced from PubChem (CID 166724401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).