(3S)-1-(5-hydroxy-3-pyridinyl)-3-[4-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)-2-pyridinyl]propan-1-one

C21H14F6N2O2 — CID 159633218

IUPAC(3S)-1-(5-hydroxy-3-pyridinyl)-3-[4-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)-2-pyridinyl]propan-1-one
SMILESO=C(C[C@@H](c1ccc(C(F)(F)F)cc1)c1ncccc1C(F)(F)F)c1cncc(O)c1
InChIInChI=1S/C21H14F6N2O2/c22-20(23,24)14-5-3-12(4-6-14)16(9-18(31)13-8-15(30)11-28-10-13)19-17(21(25,26)27)2-1-7-29-19/h1-8,10-11,16,30H,9H2/t16-/m0/s1
InChIKeyMPKBSMMNSBYEGD-INIZCTEOSA-N
MW440.34 g/mol
LogP5.62
Rot. Bonds5

About (3S)-1-(5-hydroxy-3-pyridinyl)-3-[4-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)-2-pyridinyl]propan-1-one

(3S)-1-(5-hydroxy-3-pyridinyl)-3-[4-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)-2-pyridinyl]propan-1-one (PubChem CID 159633218) has the molecular formula C21H14F6N2O2 and a molecular weight of 440.34 g/mol. Its IUPAC name is (3S)-1-(5-hydroxy-3-pyridinyl)-3-[4-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)-2-pyridinyl]propan-1-one.

Molecular Properties

Compound Name(3S)-1-(5-hydroxy-3-pyridinyl)-3-[4-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)-2-pyridinyl]propan-1-one
PubChem CID159633218
Molecular FormulaC21H14F6N2O2
Molecular Weight440.34 g/mol
Exact Mass440.10
IUPAC Name(3S)-1-(5-hydroxy-3-pyridinyl)-3-[4-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)-2-pyridinyl]propan-1-one
SMILESO=C(C[C@@H](c1ccc(C(F)(F)F)cc1)c1ncccc1C(F)(F)F)c1cncc(O)c1
InChIInChI=1S/C21H14F6N2O2/c22-20(23,24)14-5-3-12(4-6-14)16(9-18(31)13-8-15(30)11-28-10-13)19-17(21(25,26)27)2-1-7-29-19/h1-8,10-11,16,30H,9H2/t16-/m0/s1
InChIKeyMPKBSMMNSBYEGD-INIZCTEOSA-N
XLogP5.62
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.34
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-(5-hydroxy-3-pyridinyl)-3-[4-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)-2-pyridinyl]propan-1-one?
The IUPAC name of (3S)-1-(5-hydroxy-3-pyridinyl)-3-[4-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)-2-pyridinyl]propan-1-one (CID 159633218) is (3S)-1-(5-hydroxy-3-pyridinyl)-3-[4-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)-2-pyridinyl]propan-1-one.
What is the SMILES notation for (3S)-1-(5-hydroxy-3-pyridinyl)-3-[4-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)-2-pyridinyl]propan-1-one?
The canonical SMILES for (3S)-1-(5-hydroxy-3-pyridinyl)-3-[4-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)-2-pyridinyl]propan-1-one is O=C(C[C@@H](c1ccc(C(F)(F)F)cc1)c1ncccc1C(F)(F)F)c1cncc(O)c1.
What is the InChIKey of (3S)-1-(5-hydroxy-3-pyridinyl)-3-[4-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)-2-pyridinyl]propan-1-one?
The InChIKey is MPKBSMMNSBYEGD-INIZCTEOSA-N. The full InChI is InChI=1S/C21H14F6N2O2/c22-20(23,24)14-5-3-12(4-6-14)16(9-18(31)13-8-15(30)11-28-10-13)19-17(21(25,26)27)2-1-7-29-19/h1-8,10-11,16,30H,9H2/t16-/m0/s1.
What are the key properties of (3S)-1-(5-hydroxy-3-pyridinyl)-3-[4-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)-2-pyridinyl]propan-1-one?
(3S)-1-(5-hydroxy-3-pyridinyl)-3-[4-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)-2-pyridinyl]propan-1-one has a molecular weight of 440.34 g/mol, XLogP of 5.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(5-hydroxy-3-pyridinyl)-3-[4-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)-2-pyridinyl]propan-1-one is sourced from PubChem (CID 159633218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).