1-cyclopropyl-4-[4-[5-(4,4,4-trifluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxylic acid

C24H27F3N2O4S — CID 58623049

IUPAC1-cyclopropyl-4-[4-[5-(4,4,4-trifluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxylic acid
SMILESO=C(O)C1(S(=O)(=O)c2ccc(-c3ccc(CCCC(F)(F)F)cn3)cc2)CCN(C2CC2)CC1
InChIInChI=1S/C24H27F3N2O4S/c25-24(26,27)11-1-2-17-3-10-21(28-16-17)18-4-8-20(9-5-18)34(32,33)23(22(30)31)12-14-29(15-13-23)19-6-7-19/h3-5,8-10,16,19H,1-2,6-7,11-15H2,(H,30,31)
InChIKeyFRCDLUYYGPEAPM-UHFFFAOYSA-N
MW496.55 g/mol
LogP4.49
Rot. Bonds8

About 1-cyclopropyl-4-[4-[5-(4,4,4-trifluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxylic acid

1-cyclopropyl-4-[4-[5-(4,4,4-trifluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxylic acid (PubChem CID 58623049) has the molecular formula C24H27F3N2O4S and a molecular weight of 496.55 g/mol. Its IUPAC name is 1-cyclopropyl-4-[4-[5-(4,4,4-trifluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-cyclopropyl-4-[4-[5-(4,4,4-trifluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxylic acid
PubChem CID58623049
Molecular FormulaC24H27F3N2O4S
Molecular Weight496.55 g/mol
Exact Mass496.16
IUPAC Name1-cyclopropyl-4-[4-[5-(4,4,4-trifluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxylic acid
SMILESO=C(O)C1(S(=O)(=O)c2ccc(-c3ccc(CCCC(F)(F)F)cn3)cc2)CCN(C2CC2)CC1
InChIInChI=1S/C24H27F3N2O4S/c25-24(26,27)11-1-2-17-3-10-21(28-16-17)18-4-8-20(9-5-18)34(32,33)23(22(30)31)12-14-29(15-13-23)19-6-7-19/h3-5,8-10,16,19H,1-2,6-7,11-15H2,(H,30,31)
InChIKeyFRCDLUYYGPEAPM-UHFFFAOYSA-N
XLogP4.49
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.55
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-4-[4-[5-(4,4,4-trifluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxylic acid?
The IUPAC name of 1-cyclopropyl-4-[4-[5-(4,4,4-trifluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxylic acid (CID 58623049) is 1-cyclopropyl-4-[4-[5-(4,4,4-trifluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-cyclopropyl-4-[4-[5-(4,4,4-trifluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-cyclopropyl-4-[4-[5-(4,4,4-trifluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxylic acid is O=C(O)C1(S(=O)(=O)c2ccc(-c3ccc(CCCC(F)(F)F)cn3)cc2)CCN(C2CC2)CC1.
What is the InChIKey of 1-cyclopropyl-4-[4-[5-(4,4,4-trifluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxylic acid?
The InChIKey is FRCDLUYYGPEAPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N2O4S/c25-24(26,27)11-1-2-17-3-10-21(28-16-17)18-4-8-20(9-5-18)34(32,33)23(22(30)31)12-14-29(15-13-23)19-6-7-19/h3-5,8-10,16,19H,1-2,6-7,11-15H2,(H,30,31).
What are the key properties of 1-cyclopropyl-4-[4-[5-(4,4,4-trifluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxylic acid?
1-cyclopropyl-4-[4-[5-(4,4,4-trifluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxylic acid has a molecular weight of 496.55 g/mol, XLogP of 4.49, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-4-[4-[5-(4,4,4-trifluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxylic acid is sourced from PubChem (CID 58623049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).