[4-(2-fluorophenyl)-1-[4-(4-methoxyphenyl)piperidin-1-yl]sulfonylbut-3-yn-2-yl]carbamic acid

C23H25FN2O5S — CID 67298066

IUPAC[4-(2-fluorophenyl)-1-[4-(4-methoxyphenyl)piperidin-1-yl]sulfonylbut-3-yn-2-yl]carbamic acid
SMILESCOc1ccc(C2CCN(S(=O)(=O)CC(C#Cc3ccccc3F)NC(=O)O)CC2)cc1
InChIInChI=1S/C23H25FN2O5S/c1-31-21-10-7-17(8-11-21)18-12-14-26(15-13-18)32(29,30)16-20(25-23(27)28)9-6-19-4-2-3-5-22(19)24/h2-5,7-8,10-11,18,20,25H,12-16H2,1H3,(H,27,28)
InChIKeyCCZTTYDGAKOJTH-UHFFFAOYSA-N
MW460.53 g/mol
LogP3.03
Rot. Bonds6

About [4-(2-fluorophenyl)-1-[4-(4-methoxyphenyl)piperidin-1-yl]sulfonylbut-3-yn-2-yl]carbamic acid

[4-(2-fluorophenyl)-1-[4-(4-methoxyphenyl)piperidin-1-yl]sulfonylbut-3-yn-2-yl]carbamic acid (PubChem CID 67298066) has the molecular formula C23H25FN2O5S and a molecular weight of 460.53 g/mol. Its IUPAC name is [4-(2-fluorophenyl)-1-[4-(4-methoxyphenyl)piperidin-1-yl]sulfonylbut-3-yn-2-yl]carbamic acid.

Molecular Properties

Compound Name[4-(2-fluorophenyl)-1-[4-(4-methoxyphenyl)piperidin-1-yl]sulfonylbut-3-yn-2-yl]carbamic acid
PubChem CID67298066
Molecular FormulaC23H25FN2O5S
Molecular Weight460.53 g/mol
Exact Mass460.15
IUPAC Name[4-(2-fluorophenyl)-1-[4-(4-methoxyphenyl)piperidin-1-yl]sulfonylbut-3-yn-2-yl]carbamic acid
SMILESCOc1ccc(C2CCN(S(=O)(=O)CC(C#Cc3ccccc3F)NC(=O)O)CC2)cc1
InChIInChI=1S/C23H25FN2O5S/c1-31-21-10-7-17(8-11-21)18-12-14-26(15-13-18)32(29,30)16-20(25-23(27)28)9-6-19-4-2-3-5-22(19)24/h2-5,7-8,10-11,18,20,25H,12-16H2,1H3,(H,27,28)
InChIKeyCCZTTYDGAKOJTH-UHFFFAOYSA-N
XLogP3.03
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(2-fluorophenyl)-1-[4-(4-methoxyphenyl)piperidin-1-yl]sulfonylbut-3-yn-2-yl]carbamic acid?
The IUPAC name of [4-(2-fluorophenyl)-1-[4-(4-methoxyphenyl)piperidin-1-yl]sulfonylbut-3-yn-2-yl]carbamic acid (CID 67298066) is [4-(2-fluorophenyl)-1-[4-(4-methoxyphenyl)piperidin-1-yl]sulfonylbut-3-yn-2-yl]carbamic acid.
What is the SMILES notation for [4-(2-fluorophenyl)-1-[4-(4-methoxyphenyl)piperidin-1-yl]sulfonylbut-3-yn-2-yl]carbamic acid?
The canonical SMILES for [4-(2-fluorophenyl)-1-[4-(4-methoxyphenyl)piperidin-1-yl]sulfonylbut-3-yn-2-yl]carbamic acid is COc1ccc(C2CCN(S(=O)(=O)CC(C#Cc3ccccc3F)NC(=O)O)CC2)cc1.
What is the InChIKey of [4-(2-fluorophenyl)-1-[4-(4-methoxyphenyl)piperidin-1-yl]sulfonylbut-3-yn-2-yl]carbamic acid?
The InChIKey is CCZTTYDGAKOJTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN2O5S/c1-31-21-10-7-17(8-11-21)18-12-14-26(15-13-18)32(29,30)16-20(25-23(27)28)9-6-19-4-2-3-5-22(19)24/h2-5,7-8,10-11,18,20,25H,12-16H2,1H3,(H,27,28).
What are the key properties of [4-(2-fluorophenyl)-1-[4-(4-methoxyphenyl)piperidin-1-yl]sulfonylbut-3-yn-2-yl]carbamic acid?
[4-(2-fluorophenyl)-1-[4-(4-methoxyphenyl)piperidin-1-yl]sulfonylbut-3-yn-2-yl]carbamic acid has a molecular weight of 460.53 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-fluorophenyl)-1-[4-(4-methoxyphenyl)piperidin-1-yl]sulfonylbut-3-yn-2-yl]carbamic acid is sourced from PubChem (CID 67298066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).