methyl 1-pyrimidin-2-yl-4-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonylpiperidine-4-carboxylate

C23H27F3N4O5S — CID 22052652

IUPACmethyl 1-pyrimidin-2-yl-4-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonylpiperidine-4-carboxylate
SMILESCOC(=O)C1(S(=O)(=O)N2CCC(Oc3ccc(C(F)(F)F)cc3)CC2)CCN(c2ncccn2)CC1
InChIInChI=1S/C23H27F3N4O5S/c1-34-20(31)22(9-15-29(16-10-22)21-27-11-2-12-28-21)36(32,33)30-13-7-19(8-14-30)35-18-5-3-17(4-6-18)23(24,25)26/h2-6,11-12,19H,7-10,13-16H2,1H3
InChIKeyAKAMEEYCHKTMOM-UHFFFAOYSA-N
MW528.55 g/mol
LogP2.88
Rot. Bonds6

About methyl 1-pyrimidin-2-yl-4-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonylpiperidine-4-carboxylate

methyl 1-pyrimidin-2-yl-4-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonylpiperidine-4-carboxylate (PubChem CID 22052652) has the molecular formula C23H27F3N4O5S and a molecular weight of 528.55 g/mol. Its IUPAC name is methyl 1-pyrimidin-2-yl-4-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-pyrimidin-2-yl-4-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonylpiperidine-4-carboxylate
PubChem CID22052652
Molecular FormulaC23H27F3N4O5S
Molecular Weight528.55 g/mol
Exact Mass528.17
IUPAC Namemethyl 1-pyrimidin-2-yl-4-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonylpiperidine-4-carboxylate
SMILESCOC(=O)C1(S(=O)(=O)N2CCC(Oc3ccc(C(F)(F)F)cc3)CC2)CCN(c2ncccn2)CC1
InChIInChI=1S/C23H27F3N4O5S/c1-34-20(31)22(9-15-29(16-10-22)21-27-11-2-12-28-21)36(32,33)30-13-7-19(8-14-30)35-18-5-3-17(4-6-18)23(24,25)26/h2-6,11-12,19H,7-10,13-16H2,1H3
InChIKeyAKAMEEYCHKTMOM-UHFFFAOYSA-N
XLogP2.88
TPSA101.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.55
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 1-pyrimidin-2-yl-4-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonylpiperidine-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 1-pyrimidin-2-yl-4-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonylpiperidine-4-carboxylate?
The IUPAC name of methyl 1-pyrimidin-2-yl-4-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonylpiperidine-4-carboxylate (CID 22052652) is methyl 1-pyrimidin-2-yl-4-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for methyl 1-pyrimidin-2-yl-4-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonylpiperidine-4-carboxylate?
The canonical SMILES for methyl 1-pyrimidin-2-yl-4-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonylpiperidine-4-carboxylate is COC(=O)C1(S(=O)(=O)N2CCC(Oc3ccc(C(F)(F)F)cc3)CC2)CCN(c2ncccn2)CC1.
What is the InChIKey of methyl 1-pyrimidin-2-yl-4-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonylpiperidine-4-carboxylate?
The InChIKey is AKAMEEYCHKTMOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N4O5S/c1-34-20(31)22(9-15-29(16-10-22)21-27-11-2-12-28-21)36(32,33)30-13-7-19(8-14-30)35-18-5-3-17(4-6-18)23(24,25)26/h2-6,11-12,19H,7-10,13-16H2,1H3.
What are the key properties of methyl 1-pyrimidin-2-yl-4-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonylpiperidine-4-carboxylate?
methyl 1-pyrimidin-2-yl-4-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonylpiperidine-4-carboxylate has a molecular weight of 528.55 g/mol, XLogP of 2.88, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-pyrimidin-2-yl-4-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 22052652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).