1-[5-[3-(5-chloro-2-phenylmethoxyphenyl)thiophen-2-yl]-3-pyridinyl]-2,2,2-trifluoroethanone

C24H15ClF3NO2S — CID 10116312

IUPAC1-[5-[3-(5-chloro-2-phenylmethoxyphenyl)thiophen-2-yl]-3-pyridinyl]-2,2,2-trifluoroethanone
SMILESO=C(c1cncc(-c2sccc2-c2cc(Cl)ccc2OCc2ccccc2)c1)C(F)(F)F
InChIInChI=1S/C24H15ClF3NO2S/c25-18-6-7-21(31-14-15-4-2-1-3-5-15)20(11-18)19-8-9-32-22(19)16-10-17(13-29-12-16)23(30)24(26,27)28/h1-13H,14H2
InChIKeyDCEVCPSQGHDYJV-UHFFFAOYSA-N
MW473.90 g/mol
LogP7.45
Rot. Bonds6

About 1-[5-[3-(5-chloro-2-phenylmethoxyphenyl)thiophen-2-yl]-3-pyridinyl]-2,2,2-trifluoroethanone

1-[5-[3-(5-chloro-2-phenylmethoxyphenyl)thiophen-2-yl]-3-pyridinyl]-2,2,2-trifluoroethanone (PubChem CID 10116312) has the molecular formula C24H15ClF3NO2S and a molecular weight of 473.90 g/mol. Its IUPAC name is 1-[5-[3-(5-chloro-2-phenylmethoxyphenyl)thiophen-2-yl]-3-pyridinyl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[5-[3-(5-chloro-2-phenylmethoxyphenyl)thiophen-2-yl]-3-pyridinyl]-2,2,2-trifluoroethanone
PubChem CID10116312
Molecular FormulaC24H15ClF3NO2S
Molecular Weight473.90 g/mol
Exact Mass473.05
IUPAC Name1-[5-[3-(5-chloro-2-phenylmethoxyphenyl)thiophen-2-yl]-3-pyridinyl]-2,2,2-trifluoroethanone
SMILESO=C(c1cncc(-c2sccc2-c2cc(Cl)ccc2OCc2ccccc2)c1)C(F)(F)F
InChIInChI=1S/C24H15ClF3NO2S/c25-18-6-7-21(31-14-15-4-2-1-3-5-15)20(11-18)19-8-9-32-22(19)16-10-17(13-29-12-16)23(30)24(26,27)28/h1-13H,14H2
InChIKeyDCEVCPSQGHDYJV-UHFFFAOYSA-N
XLogP7.45
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.90
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[3-(5-chloro-2-phenylmethoxyphenyl)thiophen-2-yl]-3-pyridinyl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[5-[3-(5-chloro-2-phenylmethoxyphenyl)thiophen-2-yl]-3-pyridinyl]-2,2,2-trifluoroethanone (CID 10116312) is 1-[5-[3-(5-chloro-2-phenylmethoxyphenyl)thiophen-2-yl]-3-pyridinyl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[5-[3-(5-chloro-2-phenylmethoxyphenyl)thiophen-2-yl]-3-pyridinyl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[5-[3-(5-chloro-2-phenylmethoxyphenyl)thiophen-2-yl]-3-pyridinyl]-2,2,2-trifluoroethanone is O=C(c1cncc(-c2sccc2-c2cc(Cl)ccc2OCc2ccccc2)c1)C(F)(F)F.
What is the InChIKey of 1-[5-[3-(5-chloro-2-phenylmethoxyphenyl)thiophen-2-yl]-3-pyridinyl]-2,2,2-trifluoroethanone?
The InChIKey is DCEVCPSQGHDYJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15ClF3NO2S/c25-18-6-7-21(31-14-15-4-2-1-3-5-15)20(11-18)19-8-9-32-22(19)16-10-17(13-29-12-16)23(30)24(26,27)28/h1-13H,14H2.
What are the key properties of 1-[5-[3-(5-chloro-2-phenylmethoxyphenyl)thiophen-2-yl]-3-pyridinyl]-2,2,2-trifluoroethanone?
1-[5-[3-(5-chloro-2-phenylmethoxyphenyl)thiophen-2-yl]-3-pyridinyl]-2,2,2-trifluoroethanone has a molecular weight of 473.90 g/mol, XLogP of 7.45, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[3-(5-chloro-2-phenylmethoxyphenyl)thiophen-2-yl]-3-pyridinyl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 10116312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).