1-[[1-(4-cyclopropylsulfonylphenyl)-3-fluoroazetidin-3-yl]methyl]-4-[1-(2-ethylimidazol-1-yl)-2-(3-fluorophenyl)propan-2-yl]piperidine

C32H40F2N4O2S — CID 145397288

IUPAC1-[[1-(4-cyclopropylsulfonylphenyl)-3-fluoroazetidin-3-yl]methyl]-4-[1-(2-ethylimidazol-1-yl)-2-(3-fluorophenyl)propan-2-yl]piperidine
SMILESCCc1nccn1CC(C)(c1cccc(F)c1)C1CCN(CC2(F)CN(c3ccc(S(=O)(=O)C4CC4)cc3)C2)CC1
InChIInChI=1S/C32H40F2N4O2S/c1-3-30-35-15-18-37(30)20-31(2,25-5-4-6-26(33)19-25)24-13-16-36(17-14-24)21-32(34)22-38(23-32)27-7-9-28(10-8-27)41(39,40)29-11-12-29/h4-10,15,18-19,24,29H,3,11-14,16-17,20-23H2,1-2H3
InChIKeyVUVGYBDFWOBYCR-UHFFFAOYSA-N
MW582.76 g/mol
LogP5.42
Rot. Bonds10

About 1-[[1-(4-cyclopropylsulfonylphenyl)-3-fluoroazetidin-3-yl]methyl]-4-[1-(2-ethylimidazol-1-yl)-2-(3-fluorophenyl)propan-2-yl]piperidine

1-[[1-(4-cyclopropylsulfonylphenyl)-3-fluoroazetidin-3-yl]methyl]-4-[1-(2-ethylimidazol-1-yl)-2-(3-fluorophenyl)propan-2-yl]piperidine (PubChem CID 145397288) has the molecular formula C32H40F2N4O2S and a molecular weight of 582.76 g/mol. Its IUPAC name is 1-[[1-(4-cyclopropylsulfonylphenyl)-3-fluoroazetidin-3-yl]methyl]-4-[1-(2-ethylimidazol-1-yl)-2-(3-fluorophenyl)propan-2-yl]piperidine.

Molecular Properties

Compound Name1-[[1-(4-cyclopropylsulfonylphenyl)-3-fluoroazetidin-3-yl]methyl]-4-[1-(2-ethylimidazol-1-yl)-2-(3-fluorophenyl)propan-2-yl]piperidine
PubChem CID145397288
Molecular FormulaC32H40F2N4O2S
Molecular Weight582.76 g/mol
Exact Mass582.28
IUPAC Name1-[[1-(4-cyclopropylsulfonylphenyl)-3-fluoroazetidin-3-yl]methyl]-4-[1-(2-ethylimidazol-1-yl)-2-(3-fluorophenyl)propan-2-yl]piperidine
SMILESCCc1nccn1CC(C)(c1cccc(F)c1)C1CCN(CC2(F)CN(c3ccc(S(=O)(=O)C4CC4)cc3)C2)CC1
InChIInChI=1S/C32H40F2N4O2S/c1-3-30-35-15-18-37(30)20-31(2,25-5-4-6-26(33)19-25)24-13-16-36(17-14-24)21-32(34)22-38(23-32)27-7-9-28(10-8-27)41(39,40)29-11-12-29/h4-10,15,18-19,24,29H,3,11-14,16-17,20-23H2,1-2H3
InChIKeyVUVGYBDFWOBYCR-UHFFFAOYSA-N
XLogP5.42
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.76
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[(1S)-2-(2-ethylimidazol-1-yl)-1-(3-fluorophenyl)-1-[1-[[3-fluoro-1-[4-(1-prop-2-enoylazetidin-3-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]ethyl]-1-methylcyclopentyl] carbamate
CID 174985951
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)-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 N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[3-fluoro-1-[4-(3-hydroxy-3-methylcyclobutyl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate
CID 151115261
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
[(1S,2R)-2-[(S)-cyano-(3-fluorophenyl)-[1-[[3-fluoro-1-[4-(1-prop-2-enoylazetidin-3-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl]carbamic acid
CID 156513774
methyl N-[(1S,2R)-2-[2-(azetidin-1-yl)-1-[1-[[3-fluoro-1-[4-[1-(1-hydroxycyclopropanecarbonyl)azetidin-3-yl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate
CID 146511621
methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-[1-[[3-fluoro-1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]carbamate
CID 146511612
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
methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[1-[4-[4-(tert-butylcarbamoyl)phenyl]sulfonylphenyl]-3-fluoroazetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate
CID 166842778
methyl N-[(1S,2R)-2-[2-(azetidin-1-yl)-1-[1-[[3-fluoro-1-[4-[4-(methylcarbamoyl)phenyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate
CID 146511499

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(4-cyclopropylsulfonylphenyl)-3-fluoroazetidin-3-yl]methyl]-4-[1-(2-ethylimidazol-1-yl)-2-(3-fluorophenyl)propan-2-yl]piperidine?
The IUPAC name of 1-[[1-(4-cyclopropylsulfonylphenyl)-3-fluoroazetidin-3-yl]methyl]-4-[1-(2-ethylimidazol-1-yl)-2-(3-fluorophenyl)propan-2-yl]piperidine (CID 145397288) is 1-[[1-(4-cyclopropylsulfonylphenyl)-3-fluoroazetidin-3-yl]methyl]-4-[1-(2-ethylimidazol-1-yl)-2-(3-fluorophenyl)propan-2-yl]piperidine.
What is the SMILES notation for 1-[[1-(4-cyclopropylsulfonylphenyl)-3-fluoroazetidin-3-yl]methyl]-4-[1-(2-ethylimidazol-1-yl)-2-(3-fluorophenyl)propan-2-yl]piperidine?
The canonical SMILES for 1-[[1-(4-cyclopropylsulfonylphenyl)-3-fluoroazetidin-3-yl]methyl]-4-[1-(2-ethylimidazol-1-yl)-2-(3-fluorophenyl)propan-2-yl]piperidine is CCc1nccn1CC(C)(c1cccc(F)c1)C1CCN(CC2(F)CN(c3ccc(S(=O)(=O)C4CC4)cc3)C2)CC1.
What is the InChIKey of 1-[[1-(4-cyclopropylsulfonylphenyl)-3-fluoroazetidin-3-yl]methyl]-4-[1-(2-ethylimidazol-1-yl)-2-(3-fluorophenyl)propan-2-yl]piperidine?
The InChIKey is VUVGYBDFWOBYCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40F2N4O2S/c1-3-30-35-15-18-37(30)20-31(2,25-5-4-6-26(33)19-25)24-13-16-36(17-14-24)21-32(34)22-38(23-32)27-7-9-28(10-8-27)41(39,40)29-11-12-29/h4-10,15,18-19,24,29H,3,11-14,16-17,20-23H2,1-2H3.
What are the key properties of 1-[[1-(4-cyclopropylsulfonylphenyl)-3-fluoroazetidin-3-yl]methyl]-4-[1-(2-ethylimidazol-1-yl)-2-(3-fluorophenyl)propan-2-yl]piperidine?
1-[[1-(4-cyclopropylsulfonylphenyl)-3-fluoroazetidin-3-yl]methyl]-4-[1-(2-ethylimidazol-1-yl)-2-(3-fluorophenyl)propan-2-yl]piperidine has a molecular weight of 582.76 g/mol, XLogP of 5.42, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(4-cyclopropylsulfonylphenyl)-3-fluoroazetidin-3-yl]methyl]-4-[1-(2-ethylimidazol-1-yl)-2-(3-fluorophenyl)propan-2-yl]piperidine is sourced from PubChem (CID 145397288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).