1-[5-[3,5-bis(trifluoromethyl)benzoyl]-3-pyridin-4-ylthiophen-2-yl]piperidin-4-one

C23H16F6N2O2S — CID 11605702

IUPAC1-[5-[3,5-bis(trifluoromethyl)benzoyl]-3-pyridin-4-ylthiophen-2-yl]piperidin-4-one
SMILESO=C1CCN(c2sc(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2-c2ccncc2)CC1
InChIInChI=1S/C23H16F6N2O2S/c24-22(25,26)15-9-14(10-16(11-15)23(27,28)29)20(33)19-12-18(13-1-5-30-6-2-13)21(34-19)31-7-3-17(32)4-8-31/h1-2,5-6,9-12H,3-4,7-8H2
InChIKeyYWKFRWZWBIZFQL-UHFFFAOYSA-N
MW498.45 g/mol
LogP6.25
Rot. Bonds4

About 1-[5-[3,5-bis(trifluoromethyl)benzoyl]-3-pyridin-4-ylthiophen-2-yl]piperidin-4-one

1-[5-[3,5-bis(trifluoromethyl)benzoyl]-3-pyridin-4-ylthiophen-2-yl]piperidin-4-one (PubChem CID 11605702) has the molecular formula C23H16F6N2O2S and a molecular weight of 498.45 g/mol. Its IUPAC name is 1-[5-[3,5-bis(trifluoromethyl)benzoyl]-3-pyridin-4-ylthiophen-2-yl]piperidin-4-one.

Molecular Properties

Compound Name1-[5-[3,5-bis(trifluoromethyl)benzoyl]-3-pyridin-4-ylthiophen-2-yl]piperidin-4-one
PubChem CID11605702
Molecular FormulaC23H16F6N2O2S
Molecular Weight498.45 g/mol
Exact Mass498.08
IUPAC Name1-[5-[3,5-bis(trifluoromethyl)benzoyl]-3-pyridin-4-ylthiophen-2-yl]piperidin-4-one
SMILESO=C1CCN(c2sc(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2-c2ccncc2)CC1
InChIInChI=1S/C23H16F6N2O2S/c24-22(25,26)15-9-14(10-16(11-15)23(27,28)29)20(33)19-12-18(13-1-5-30-6-2-13)21(34-19)31-7-3-17(32)4-8-31/h1-2,5-6,9-12H,3-4,7-8H2
InChIKeyYWKFRWZWBIZFQL-UHFFFAOYSA-N
XLogP6.25
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.45
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[3,5-bis(trifluoromethyl)benzoyl]-3-pyridin-4-ylthiophen-2-yl]piperidin-4-one?
The IUPAC name of 1-[5-[3,5-bis(trifluoromethyl)benzoyl]-3-pyridin-4-ylthiophen-2-yl]piperidin-4-one (CID 11605702) is 1-[5-[3,5-bis(trifluoromethyl)benzoyl]-3-pyridin-4-ylthiophen-2-yl]piperidin-4-one.
What is the SMILES notation for 1-[5-[3,5-bis(trifluoromethyl)benzoyl]-3-pyridin-4-ylthiophen-2-yl]piperidin-4-one?
The canonical SMILES for 1-[5-[3,5-bis(trifluoromethyl)benzoyl]-3-pyridin-4-ylthiophen-2-yl]piperidin-4-one is O=C1CCN(c2sc(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2-c2ccncc2)CC1.
What is the InChIKey of 1-[5-[3,5-bis(trifluoromethyl)benzoyl]-3-pyridin-4-ylthiophen-2-yl]piperidin-4-one?
The InChIKey is YWKFRWZWBIZFQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F6N2O2S/c24-22(25,26)15-9-14(10-16(11-15)23(27,28)29)20(33)19-12-18(13-1-5-30-6-2-13)21(34-19)31-7-3-17(32)4-8-31/h1-2,5-6,9-12H,3-4,7-8H2.
What are the key properties of 1-[5-[3,5-bis(trifluoromethyl)benzoyl]-3-pyridin-4-ylthiophen-2-yl]piperidin-4-one?
1-[5-[3,5-bis(trifluoromethyl)benzoyl]-3-pyridin-4-ylthiophen-2-yl]piperidin-4-one has a molecular weight of 498.45 g/mol, XLogP of 6.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[3,5-bis(trifluoromethyl)benzoyl]-3-pyridin-4-ylthiophen-2-yl]piperidin-4-one is sourced from PubChem (CID 11605702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).