2-(2,6-difluorophenyl)-2-[4-[2-methylsulfanyl-5-[2-[2-(trifluoromethyl)pyrimidin-4-yl]oxyacetyl]pyrimidin-4-yl]piperidin-1-yl]acetaldehyde

C25H22F5N5O3S — CID 90100973

IUPAC2-(2,6-difluorophenyl)-2-[4-[2-methylsulfanyl-5-[2-[2-(trifluoromethyl)pyrimidin-4-yl]oxyacetyl]pyrimidin-4-yl]piperidin-1-yl]acetaldehyde
SMILESCSc1ncc(C(=O)COc2ccnc(C(F)(F)F)n2)c(C2CCN(C(C=O)c3c(F)cccc3F)CC2)n1
InChIInChI=1S/C25H22F5N5O3S/c1-39-24-32-11-15(19(37)13-38-20-5-8-31-23(33-20)25(28,29)30)22(34-24)14-6-9-35(10-7-14)18(12-36)21-16(26)3-2-4-17(21)27/h2-5,8,11-12,14,18H,6-7,9-10,13H2,1H3
InChIKeyPDBNCHOMHXMAMX-UHFFFAOYSA-N
MW567.54 g/mol
LogP4.67
Rot. Bonds9

About 2-(2,6-difluorophenyl)-2-[4-[2-methylsulfanyl-5-[2-[2-(trifluoromethyl)pyrimidin-4-yl]oxyacetyl]pyrimidin-4-yl]piperidin-1-yl]acetaldehyde

2-(2,6-difluorophenyl)-2-[4-[2-methylsulfanyl-5-[2-[2-(trifluoromethyl)pyrimidin-4-yl]oxyacetyl]pyrimidin-4-yl]piperidin-1-yl]acetaldehyde (PubChem CID 90100973) has the molecular formula C25H22F5N5O3S and a molecular weight of 567.54 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)-2-[4-[2-methylsulfanyl-5-[2-[2-(trifluoromethyl)pyrimidin-4-yl]oxyacetyl]pyrimidin-4-yl]piperidin-1-yl]acetaldehyde.

Molecular Properties

Compound Name2-(2,6-difluorophenyl)-2-[4-[2-methylsulfanyl-5-[2-[2-(trifluoromethyl)pyrimidin-4-yl]oxyacetyl]pyrimidin-4-yl]piperidin-1-yl]acetaldehyde
PubChem CID90100973
Molecular FormulaC25H22F5N5O3S
Molecular Weight567.54 g/mol
Exact Mass567.14
IUPAC Name2-(2,6-difluorophenyl)-2-[4-[2-methylsulfanyl-5-[2-[2-(trifluoromethyl)pyrimidin-4-yl]oxyacetyl]pyrimidin-4-yl]piperidin-1-yl]acetaldehyde
SMILESCSc1ncc(C(=O)COc2ccnc(C(F)(F)F)n2)c(C2CCN(C(C=O)c3c(F)cccc3F)CC2)n1
InChIInChI=1S/C25H22F5N5O3S/c1-39-24-32-11-15(19(37)13-38-20-5-8-31-23(33-20)25(28,29)30)22(34-24)14-6-9-35(10-7-14)18(12-36)21-16(26)3-2-4-17(21)27/h2-5,8,11-12,14,18H,6-7,9-10,13H2,1H3
InChIKeyPDBNCHOMHXMAMX-UHFFFAOYSA-N
XLogP4.67
TPSA98.17 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.54
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluorophenyl)-2-[4-[2-methylsulfanyl-5-[2-[2-(trifluoromethyl)pyrimidin-4-yl]oxyacetyl]pyrimidin-4-yl]piperidin-1-yl]acetaldehyde?
The IUPAC name of 2-(2,6-difluorophenyl)-2-[4-[2-methylsulfanyl-5-[2-[2-(trifluoromethyl)pyrimidin-4-yl]oxyacetyl]pyrimidin-4-yl]piperidin-1-yl]acetaldehyde (CID 90100973) is 2-(2,6-difluorophenyl)-2-[4-[2-methylsulfanyl-5-[2-[2-(trifluoromethyl)pyrimidin-4-yl]oxyacetyl]pyrimidin-4-yl]piperidin-1-yl]acetaldehyde.
What is the SMILES notation for 2-(2,6-difluorophenyl)-2-[4-[2-methylsulfanyl-5-[2-[2-(trifluoromethyl)pyrimidin-4-yl]oxyacetyl]pyrimidin-4-yl]piperidin-1-yl]acetaldehyde?
The canonical SMILES for 2-(2,6-difluorophenyl)-2-[4-[2-methylsulfanyl-5-[2-[2-(trifluoromethyl)pyrimidin-4-yl]oxyacetyl]pyrimidin-4-yl]piperidin-1-yl]acetaldehyde is CSc1ncc(C(=O)COc2ccnc(C(F)(F)F)n2)c(C2CCN(C(C=O)c3c(F)cccc3F)CC2)n1.
What is the InChIKey of 2-(2,6-difluorophenyl)-2-[4-[2-methylsulfanyl-5-[2-[2-(trifluoromethyl)pyrimidin-4-yl]oxyacetyl]pyrimidin-4-yl]piperidin-1-yl]acetaldehyde?
The InChIKey is PDBNCHOMHXMAMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F5N5O3S/c1-39-24-32-11-15(19(37)13-38-20-5-8-31-23(33-20)25(28,29)30)22(34-24)14-6-9-35(10-7-14)18(12-36)21-16(26)3-2-4-17(21)27/h2-5,8,11-12,14,18H,6-7,9-10,13H2,1H3.
What are the key properties of 2-(2,6-difluorophenyl)-2-[4-[2-methylsulfanyl-5-[2-[2-(trifluoromethyl)pyrimidin-4-yl]oxyacetyl]pyrimidin-4-yl]piperidin-1-yl]acetaldehyde?
2-(2,6-difluorophenyl)-2-[4-[2-methylsulfanyl-5-[2-[2-(trifluoromethyl)pyrimidin-4-yl]oxyacetyl]pyrimidin-4-yl]piperidin-1-yl]acetaldehyde has a molecular weight of 567.54 g/mol, XLogP of 4.67, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-difluorophenyl)-2-[4-[2-methylsulfanyl-5-[2-[2-(trifluoromethyl)pyrimidin-4-yl]oxyacetyl]pyrimidin-4-yl]piperidin-1-yl]acetaldehyde is sourced from PubChem (CID 90100973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).