1-pyrimidin-2-yl-4-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonylpiperidine-4-carboxylic acid

C22H25F3N4O5S — CID 22052582

IUPAC1-pyrimidin-2-yl-4-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonylpiperidine-4-carboxylic acid
SMILESO=C(O)C1(S(=O)(=O)N2CCC(Oc3ccc(C(F)(F)F)cc3)CC2)CCN(c2ncccn2)CC1
InChIInChI=1S/C22H25F3N4O5S/c23-22(24,25)16-2-4-17(5-3-16)34-18-6-12-29(13-7-18)35(32,33)21(19(30)31)8-14-28(15-9-21)20-26-10-1-11-27-20/h1-5,10-11,18H,6-9,12-15H2,(H,30,31)
InChIKeySQGKEPWTHHCZIZ-UHFFFAOYSA-N
MW514.53 g/mol
LogP2.79
Rot. Bonds6

About 1-pyrimidin-2-yl-4-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonylpiperidine-4-carboxylic acid

1-pyrimidin-2-yl-4-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonylpiperidine-4-carboxylic acid (PubChem CID 22052582) has the molecular formula C22H25F3N4O5S and a molecular weight of 514.53 g/mol. Its IUPAC name is 1-pyrimidin-2-yl-4-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-pyrimidin-2-yl-4-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonylpiperidine-4-carboxylic acid
PubChem CID22052582
Molecular FormulaC22H25F3N4O5S
Molecular Weight514.53 g/mol
Exact Mass514.15
IUPAC Name1-pyrimidin-2-yl-4-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonylpiperidine-4-carboxylic acid
SMILESO=C(O)C1(S(=O)(=O)N2CCC(Oc3ccc(C(F)(F)F)cc3)CC2)CCN(c2ncccn2)CC1
InChIInChI=1S/C22H25F3N4O5S/c23-22(24,25)16-2-4-17(5-3-16)34-18-6-12-29(13-7-18)35(32,33)21(19(30)31)8-14-28(15-9-21)20-26-10-1-11-27-20/h1-5,10-11,18H,6-9,12-15H2,(H,30,31)
InChIKeySQGKEPWTHHCZIZ-UHFFFAOYSA-N
XLogP2.79
TPSA112.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.53
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-pyrimidin-2-yl-4-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonylpiperidine-4-carboxylic acid?
The IUPAC name of 1-pyrimidin-2-yl-4-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonylpiperidine-4-carboxylic acid (CID 22052582) is 1-pyrimidin-2-yl-4-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-pyrimidin-2-yl-4-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-pyrimidin-2-yl-4-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonylpiperidine-4-carboxylic acid is O=C(O)C1(S(=O)(=O)N2CCC(Oc3ccc(C(F)(F)F)cc3)CC2)CCN(c2ncccn2)CC1.
What is the InChIKey of 1-pyrimidin-2-yl-4-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonylpiperidine-4-carboxylic acid?
The InChIKey is SQGKEPWTHHCZIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N4O5S/c23-22(24,25)16-2-4-17(5-3-16)34-18-6-12-29(13-7-18)35(32,33)21(19(30)31)8-14-28(15-9-21)20-26-10-1-11-27-20/h1-5,10-11,18H,6-9,12-15H2,(H,30,31).
What are the key properties of 1-pyrimidin-2-yl-4-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonylpiperidine-4-carboxylic acid?
1-pyrimidin-2-yl-4-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonylpiperidine-4-carboxylic acid has a molecular weight of 514.53 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyrimidin-2-yl-4-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonylpiperidine-4-carboxylic acid is sourced from PubChem (CID 22052582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).