1-(2,6-dichlorophenyl)-2-[2-[[2-(4-fluoropiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]amino]-4-pyridinyl]ethanone

C23H19Cl2F4N5O — CID 59618524

IUPAC1-(2,6-dichlorophenyl)-2-[2-[[2-(4-fluoropiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]amino]-4-pyridinyl]ethanone
SMILESO=C(Cc1ccnc(Nc2cc(C(F)(F)F)nc(N3CCC(F)CC3)n2)c1)c1c(Cl)cccc1Cl
InChIInChI=1S/C23H19Cl2F4N5O/c24-15-2-1-3-16(25)21(15)17(35)10-13-4-7-30-19(11-13)32-20-12-18(23(27,28)29)31-22(33-20)34-8-5-14(26)6-9-34/h1-4,7,11-12,14H,5-6,8-10H2,(H,30,31,32,33)
InChIKeyLKWSUNXRTAXAQK-UHFFFAOYSA-N
MW528.34 g/mol
LogP6.30
Rot. Bonds6

About 1-(2,6-dichlorophenyl)-2-[2-[[2-(4-fluoropiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]amino]-4-pyridinyl]ethanone

1-(2,6-dichlorophenyl)-2-[2-[[2-(4-fluoropiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]amino]-4-pyridinyl]ethanone (PubChem CID 59618524) has the molecular formula C23H19Cl2F4N5O and a molecular weight of 528.34 g/mol. Its IUPAC name is 1-(2,6-dichlorophenyl)-2-[2-[[2-(4-fluoropiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]amino]-4-pyridinyl]ethanone.

Molecular Properties

Compound Name1-(2,6-dichlorophenyl)-2-[2-[[2-(4-fluoropiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]amino]-4-pyridinyl]ethanone
PubChem CID59618524
Molecular FormulaC23H19Cl2F4N5O
Molecular Weight528.34 g/mol
Exact Mass527.09
IUPAC Name1-(2,6-dichlorophenyl)-2-[2-[[2-(4-fluoropiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]amino]-4-pyridinyl]ethanone
SMILESO=C(Cc1ccnc(Nc2cc(C(F)(F)F)nc(N3CCC(F)CC3)n2)c1)c1c(Cl)cccc1Cl
InChIInChI=1S/C23H19Cl2F4N5O/c24-15-2-1-3-16(25)21(15)17(35)10-13-4-7-30-19(11-13)32-20-12-18(23(27,28)29)31-22(33-20)34-8-5-14(26)6-9-34/h1-4,7,11-12,14H,5-6,8-10H2,(H,30,31,32,33)
InChIKeyLKWSUNXRTAXAQK-UHFFFAOYSA-N
XLogP6.30
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.34
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dichlorophenyl)-2-[2-[[2-(4-fluoropiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]amino]-4-pyridinyl]ethanone?
The IUPAC name of 1-(2,6-dichlorophenyl)-2-[2-[[2-(4-fluoropiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]amino]-4-pyridinyl]ethanone (CID 59618524) is 1-(2,6-dichlorophenyl)-2-[2-[[2-(4-fluoropiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]amino]-4-pyridinyl]ethanone.
What is the SMILES notation for 1-(2,6-dichlorophenyl)-2-[2-[[2-(4-fluoropiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]amino]-4-pyridinyl]ethanone?
The canonical SMILES for 1-(2,6-dichlorophenyl)-2-[2-[[2-(4-fluoropiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]amino]-4-pyridinyl]ethanone is O=C(Cc1ccnc(Nc2cc(C(F)(F)F)nc(N3CCC(F)CC3)n2)c1)c1c(Cl)cccc1Cl.
What is the InChIKey of 1-(2,6-dichlorophenyl)-2-[2-[[2-(4-fluoropiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]amino]-4-pyridinyl]ethanone?
The InChIKey is LKWSUNXRTAXAQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl2F4N5O/c24-15-2-1-3-16(25)21(15)17(35)10-13-4-7-30-19(11-13)32-20-12-18(23(27,28)29)31-22(33-20)34-8-5-14(26)6-9-34/h1-4,7,11-12,14H,5-6,8-10H2,(H,30,31,32,33).
What are the key properties of 1-(2,6-dichlorophenyl)-2-[2-[[2-(4-fluoropiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]amino]-4-pyridinyl]ethanone?
1-(2,6-dichlorophenyl)-2-[2-[[2-(4-fluoropiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]amino]-4-pyridinyl]ethanone has a molecular weight of 528.34 g/mol, XLogP of 6.30, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dichlorophenyl)-2-[2-[[2-(4-fluoropiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]amino]-4-pyridinyl]ethanone is sourced from PubChem (CID 59618524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).