3-[4-(4-fluorophenyl)piperidin-1-yl]sulfonyl-N-(1-hydroxy-3-methylbutan-2-yl)azetidine-1-carboxamide

C20H30FN3O4S — CID 146372904

IUPAC3-[4-(4-fluorophenyl)piperidin-1-yl]sulfonyl-N-(1-hydroxy-3-methylbutan-2-yl)azetidine-1-carboxamide
SMILESCC(C)C(CO)NC(=O)N1CC(S(=O)(=O)N2CCC(c3ccc(F)cc3)CC2)C1
InChIInChI=1S/C20H30FN3O4S/c1-14(2)19(13-25)22-20(26)23-11-18(12-23)29(27,28)24-9-7-16(8-10-24)15-3-5-17(21)6-4-15/h3-6,14,16,18-19,25H,7-13H2,1-2H3,(H,22,26)
InChIKeyPGSIJWRNXDPMSV-UHFFFAOYSA-N
MW427.54 g/mol
LogP1.75
Rot. Bonds6

About 3-[4-(4-fluorophenyl)piperidin-1-yl]sulfonyl-N-(1-hydroxy-3-methylbutan-2-yl)azetidine-1-carboxamide

3-[4-(4-fluorophenyl)piperidin-1-yl]sulfonyl-N-(1-hydroxy-3-methylbutan-2-yl)azetidine-1-carboxamide (PubChem CID 146372904) has the molecular formula C20H30FN3O4S and a molecular weight of 427.54 g/mol. Its IUPAC name is 3-[4-(4-fluorophenyl)piperidin-1-yl]sulfonyl-N-(1-hydroxy-3-methylbutan-2-yl)azetidine-1-carboxamide.

Molecular Properties

Compound Name3-[4-(4-fluorophenyl)piperidin-1-yl]sulfonyl-N-(1-hydroxy-3-methylbutan-2-yl)azetidine-1-carboxamide
PubChem CID146372904
Molecular FormulaC20H30FN3O4S
Molecular Weight427.54 g/mol
Exact Mass427.19
IUPAC Name3-[4-(4-fluorophenyl)piperidin-1-yl]sulfonyl-N-(1-hydroxy-3-methylbutan-2-yl)azetidine-1-carboxamide
SMILESCC(C)C(CO)NC(=O)N1CC(S(=O)(=O)N2CCC(c3ccc(F)cc3)CC2)C1
InChIInChI=1S/C20H30FN3O4S/c1-14(2)19(13-25)22-20(26)23-11-18(12-23)29(27,28)24-9-7-16(8-10-24)15-3-5-17(21)6-4-15/h3-6,14,16,18-19,25H,7-13H2,1-2H3,(H,22,26)
InChIKeyPGSIJWRNXDPMSV-UHFFFAOYSA-N
XLogP1.75
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.54
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-[(2-Fluorophenyl)methylsulfonyl]azetidin-3-yl]-1-(oxan-4-yl)-3-propan-2-ylurea
CID 91909808
N-[1-(4-fluoro-2-methylphenyl)propan-2-yl]-3-(methylsulfamoylmethyl)piperidine-1-carboxamide
CID 132319995
N-[3-(2-fluorophenyl)cyclopentyl]-3-(methylsulfamoylmethyl)piperidine-1-carboxamide
CID 132972784
4-[[4-(4-Fluorophenyl)piperidin-1-yl]sulfonylmethyl]-5-hydroxy-4-methylimidazolidin-2-one
CID 142170723
N-cyclopropyl-3-[4-(4-fluorophenyl)piperidin-1-yl]sulfonyl-N-methylazetidine-1-carboxamide
CID 146373020
N-[3-[4-(4-fluorophenyl)piperidin-1-yl]sulfonyl-1-hydroxy-3-methylbutan-2-yl]azetidine-1-carboxamide
CID 153452692
3-[4-(4-fluorophenyl)piperidin-1-yl]sulfonyl-N-[(2R)-1-hydroxy-3-methylbutan-2-yl]azetidine-1-carboxamide
CID 156202074
N-[(1R,3R,4R,5S)-3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-2-(3-hydroxyazetidine-1-carbonyl)-2-azabicyclo[3.1.0]hexan-4-yl]ethanesulfonamide
CID 178179914
1-[1-(2-Fluorophenyl)propan-2-yl]-3-(2-morpholin-4-ylsulfonylethyl)urea
CID 49616458
1-[(2S)-1-(2-fluorophenyl)propan-2-yl]-3-(2-morpholin-4-ylsulfonylethyl)urea
CID 52345574
1-[(2R)-1-(2-fluorophenyl)propan-2-yl]-3-(2-morpholin-4-ylsulfonylethyl)urea
CID 52345575
N-(1,1-dioxidotetrahydro-3-thienyl)-N'-[3-(2-fluorophenyl)propyl]-N-(2-hydroxyethyl)urea
CID 122566206

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-fluorophenyl)piperidin-1-yl]sulfonyl-N-(1-hydroxy-3-methylbutan-2-yl)azetidine-1-carboxamide?
The IUPAC name of 3-[4-(4-fluorophenyl)piperidin-1-yl]sulfonyl-N-(1-hydroxy-3-methylbutan-2-yl)azetidine-1-carboxamide (CID 146372904) is 3-[4-(4-fluorophenyl)piperidin-1-yl]sulfonyl-N-(1-hydroxy-3-methylbutan-2-yl)azetidine-1-carboxamide.
What is the SMILES notation for 3-[4-(4-fluorophenyl)piperidin-1-yl]sulfonyl-N-(1-hydroxy-3-methylbutan-2-yl)azetidine-1-carboxamide?
The canonical SMILES for 3-[4-(4-fluorophenyl)piperidin-1-yl]sulfonyl-N-(1-hydroxy-3-methylbutan-2-yl)azetidine-1-carboxamide is CC(C)C(CO)NC(=O)N1CC(S(=O)(=O)N2CCC(c3ccc(F)cc3)CC2)C1.
What is the InChIKey of 3-[4-(4-fluorophenyl)piperidin-1-yl]sulfonyl-N-(1-hydroxy-3-methylbutan-2-yl)azetidine-1-carboxamide?
The InChIKey is PGSIJWRNXDPMSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30FN3O4S/c1-14(2)19(13-25)22-20(26)23-11-18(12-23)29(27,28)24-9-7-16(8-10-24)15-3-5-17(21)6-4-15/h3-6,14,16,18-19,25H,7-13H2,1-2H3,(H,22,26).
What are the key properties of 3-[4-(4-fluorophenyl)piperidin-1-yl]sulfonyl-N-(1-hydroxy-3-methylbutan-2-yl)azetidine-1-carboxamide?
3-[4-(4-fluorophenyl)piperidin-1-yl]sulfonyl-N-(1-hydroxy-3-methylbutan-2-yl)azetidine-1-carboxamide has a molecular weight of 427.54 g/mol, XLogP of 1.75, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-fluorophenyl)piperidin-1-yl]sulfonyl-N-(1-hydroxy-3-methylbutan-2-yl)azetidine-1-carboxamide is sourced from PubChem (CID 146372904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).