1-[1-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]piperidin-4-yl]-5-thiophen-2-ylpyridin-2-one

C30H25F2N5O2S — CID 71585517

IUPAC1-[1-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]piperidin-4-yl]-5-thiophen-2-ylpyridin-2-one
SMILESO=C(Cn1nc(-c2ccc(F)cc2)nc1-c1ccc(F)cc1)N1CCC(n2cc(-c3cccs3)ccc2=O)CC1
InChIInChI=1S/C30H25F2N5O2S/c31-23-8-3-20(4-9-23)29-33-30(21-5-10-24(32)11-6-21)37(34-29)19-28(39)35-15-13-25(14-16-35)36-18-22(7-12-27(36)38)26-2-1-17-40-26/h1-12,17-18,25H,13-16,19H2
InChIKeyYLRBEIVTOOEBKR-UHFFFAOYSA-N
MW557.63 g/mol
LogP5.64
Rot. Bonds6

About 1-[1-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]piperidin-4-yl]-5-thiophen-2-ylpyridin-2-one

1-[1-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]piperidin-4-yl]-5-thiophen-2-ylpyridin-2-one (PubChem CID 71585517) has the molecular formula C30H25F2N5O2S and a molecular weight of 557.63 g/mol. Its IUPAC name is 1-[1-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]piperidin-4-yl]-5-thiophen-2-ylpyridin-2-one.

Molecular Properties

Compound Name1-[1-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]piperidin-4-yl]-5-thiophen-2-ylpyridin-2-one
PubChem CID71585517
Molecular FormulaC30H25F2N5O2S
Molecular Weight557.63 g/mol
Exact Mass557.17
IUPAC Name1-[1-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]piperidin-4-yl]-5-thiophen-2-ylpyridin-2-one
SMILESO=C(Cn1nc(-c2ccc(F)cc2)nc1-c1ccc(F)cc1)N1CCC(n2cc(-c3cccs3)ccc2=O)CC1
InChIInChI=1S/C30H25F2N5O2S/c31-23-8-3-20(4-9-23)29-33-30(21-5-10-24(32)11-6-21)37(34-29)19-28(39)35-15-13-25(14-16-35)36-18-22(7-12-27(36)38)26-2-1-17-40-26/h1-12,17-18,25H,13-16,19H2
InChIKeyYLRBEIVTOOEBKR-UHFFFAOYSA-N
XLogP5.64
TPSA73.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.63
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]piperidin-4-yl]-5-thiophen-2-ylpyridin-2-one?
The IUPAC name of 1-[1-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]piperidin-4-yl]-5-thiophen-2-ylpyridin-2-one (CID 71585517) is 1-[1-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]piperidin-4-yl]-5-thiophen-2-ylpyridin-2-one.
What is the SMILES notation for 1-[1-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]piperidin-4-yl]-5-thiophen-2-ylpyridin-2-one?
The canonical SMILES for 1-[1-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]piperidin-4-yl]-5-thiophen-2-ylpyridin-2-one is O=C(Cn1nc(-c2ccc(F)cc2)nc1-c1ccc(F)cc1)N1CCC(n2cc(-c3cccs3)ccc2=O)CC1.
What is the InChIKey of 1-[1-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]piperidin-4-yl]-5-thiophen-2-ylpyridin-2-one?
The InChIKey is YLRBEIVTOOEBKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F2N5O2S/c31-23-8-3-20(4-9-23)29-33-30(21-5-10-24(32)11-6-21)37(34-29)19-28(39)35-15-13-25(14-16-35)36-18-22(7-12-27(36)38)26-2-1-17-40-26/h1-12,17-18,25H,13-16,19H2.
What are the key properties of 1-[1-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]piperidin-4-yl]-5-thiophen-2-ylpyridin-2-one?
1-[1-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]piperidin-4-yl]-5-thiophen-2-ylpyridin-2-one has a molecular weight of 557.63 g/mol, XLogP of 5.64, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]piperidin-4-yl]-5-thiophen-2-ylpyridin-2-one is sourced from PubChem (CID 71585517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).