(3S)-3-(4-fluorophenyl)-1-(6-methoxy-3-pyridinyl)-3-[3-(trifluoromethyl)-2-pyridinyl]propan-1-one

C21H16F4N2O2 — CID 152840733

IUPAC(3S)-3-(4-fluorophenyl)-1-(6-methoxy-3-pyridinyl)-3-[3-(trifluoromethyl)-2-pyridinyl]propan-1-one
SMILESCOc1ccc(C(=O)C[C@@H](c2ccc(F)cc2)c2ncccc2C(F)(F)F)cn1
InChIInChI=1S/C21H16F4N2O2/c1-29-19-9-6-14(12-27-19)18(28)11-16(13-4-7-15(22)8-5-13)20-17(21(23,24)25)3-2-10-26-20/h2-10,12,16H,11H2,1H3/t16-/m0/s1
InChIKeySYRKTVSHCVUFSS-INIZCTEOSA-N
MW404.36 g/mol
LogP5.05
Rot. Bonds6

About (3S)-3-(4-fluorophenyl)-1-(6-methoxy-3-pyridinyl)-3-[3-(trifluoromethyl)-2-pyridinyl]propan-1-one

(3S)-3-(4-fluorophenyl)-1-(6-methoxy-3-pyridinyl)-3-[3-(trifluoromethyl)-2-pyridinyl]propan-1-one (PubChem CID 152840733) has the molecular formula C21H16F4N2O2 and a molecular weight of 404.36 g/mol. Its IUPAC name is (3S)-3-(4-fluorophenyl)-1-(6-methoxy-3-pyridinyl)-3-[3-(trifluoromethyl)-2-pyridinyl]propan-1-one.

Molecular Properties

Compound Name(3S)-3-(4-fluorophenyl)-1-(6-methoxy-3-pyridinyl)-3-[3-(trifluoromethyl)-2-pyridinyl]propan-1-one
PubChem CID152840733
Molecular FormulaC21H16F4N2O2
Molecular Weight404.36 g/mol
Exact Mass404.11
IUPAC Name(3S)-3-(4-fluorophenyl)-1-(6-methoxy-3-pyridinyl)-3-[3-(trifluoromethyl)-2-pyridinyl]propan-1-one
SMILESCOc1ccc(C(=O)C[C@@H](c2ccc(F)cc2)c2ncccc2C(F)(F)F)cn1
InChIInChI=1S/C21H16F4N2O2/c1-29-19-9-6-14(12-27-19)18(28)11-16(13-4-7-15(22)8-5-13)20-17(21(23,24)25)3-2-10-26-20/h2-10,12,16H,11H2,1H3/t16-/m0/s1
InChIKeySYRKTVSHCVUFSS-INIZCTEOSA-N
XLogP5.05
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.36
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-fluorophenyl)-1-(6-methoxy-3-pyridinyl)-3-[3-(trifluoromethyl)-2-pyridinyl]propan-1-one?
The IUPAC name of (3S)-3-(4-fluorophenyl)-1-(6-methoxy-3-pyridinyl)-3-[3-(trifluoromethyl)-2-pyridinyl]propan-1-one (CID 152840733) is (3S)-3-(4-fluorophenyl)-1-(6-methoxy-3-pyridinyl)-3-[3-(trifluoromethyl)-2-pyridinyl]propan-1-one.
What is the SMILES notation for (3S)-3-(4-fluorophenyl)-1-(6-methoxy-3-pyridinyl)-3-[3-(trifluoromethyl)-2-pyridinyl]propan-1-one?
The canonical SMILES for (3S)-3-(4-fluorophenyl)-1-(6-methoxy-3-pyridinyl)-3-[3-(trifluoromethyl)-2-pyridinyl]propan-1-one is COc1ccc(C(=O)C[C@@H](c2ccc(F)cc2)c2ncccc2C(F)(F)F)cn1.
What is the InChIKey of (3S)-3-(4-fluorophenyl)-1-(6-methoxy-3-pyridinyl)-3-[3-(trifluoromethyl)-2-pyridinyl]propan-1-one?
The InChIKey is SYRKTVSHCVUFSS-INIZCTEOSA-N. The full InChI is InChI=1S/C21H16F4N2O2/c1-29-19-9-6-14(12-27-19)18(28)11-16(13-4-7-15(22)8-5-13)20-17(21(23,24)25)3-2-10-26-20/h2-10,12,16H,11H2,1H3/t16-/m0/s1.
What are the key properties of (3S)-3-(4-fluorophenyl)-1-(6-methoxy-3-pyridinyl)-3-[3-(trifluoromethyl)-2-pyridinyl]propan-1-one?
(3S)-3-(4-fluorophenyl)-1-(6-methoxy-3-pyridinyl)-3-[3-(trifluoromethyl)-2-pyridinyl]propan-1-one has a molecular weight of 404.36 g/mol, XLogP of 5.05, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-fluorophenyl)-1-(6-methoxy-3-pyridinyl)-3-[3-(trifluoromethyl)-2-pyridinyl]propan-1-one is sourced from PubChem (CID 152840733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).