(1S)-7-phenyl-1-[4-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)-2-pyridinyl]heptan-3-one

C26H23F6NO — CID 147330985

IUPAC(1S)-7-phenyl-1-[4-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)-2-pyridinyl]heptan-3-one
SMILESO=C(CCCCc1ccccc1)C[C@@H](c1ccc(C(F)(F)F)cc1)c1ncccc1C(F)(F)F
InChIInChI=1S/C26H23F6NO/c27-25(28,29)20-14-12-19(13-15-20)22(24-23(26(30,31)32)11-6-16-33-24)17-21(34)10-5-4-9-18-7-2-1-3-8-18/h1-3,6-8,11-16,22H,4-5,9-10,17H2/t22-/m0/s1
InChIKeyDBQRNYMWRADCIU-QFIPXVFZSA-N
MW479.46 g/mol
LogP7.62
Rot. Bonds9

About (1S)-7-phenyl-1-[4-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)-2-pyridinyl]heptan-3-one

(1S)-7-phenyl-1-[4-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)-2-pyridinyl]heptan-3-one (PubChem CID 147330985) has the molecular formula C26H23F6NO and a molecular weight of 479.46 g/mol. Its IUPAC name is (1S)-7-phenyl-1-[4-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)-2-pyridinyl]heptan-3-one.

Molecular Properties

Compound Name(1S)-7-phenyl-1-[4-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)-2-pyridinyl]heptan-3-one
PubChem CID147330985
Molecular FormulaC26H23F6NO
Molecular Weight479.46 g/mol
Exact Mass479.17
IUPAC Name(1S)-7-phenyl-1-[4-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)-2-pyridinyl]heptan-3-one
SMILESO=C(CCCCc1ccccc1)C[C@@H](c1ccc(C(F)(F)F)cc1)c1ncccc1C(F)(F)F
InChIInChI=1S/C26H23F6NO/c27-25(28,29)20-14-12-19(13-15-20)22(24-23(26(30,31)32)11-6-16-33-24)17-21(34)10-5-4-9-18-7-2-1-3-8-18/h1-3,6-8,11-16,22H,4-5,9-10,17H2/t22-/m0/s1
InChIKeyDBQRNYMWRADCIU-QFIPXVFZSA-N
XLogP7.62
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.46
LogP ≤ 57.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S)-7-phenyl-1-[4-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)-2-pyridinyl]heptan-3-one?
The IUPAC name of (1S)-7-phenyl-1-[4-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)-2-pyridinyl]heptan-3-one (CID 147330985) is (1S)-7-phenyl-1-[4-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)-2-pyridinyl]heptan-3-one.
What is the SMILES notation for (1S)-7-phenyl-1-[4-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)-2-pyridinyl]heptan-3-one?
The canonical SMILES for (1S)-7-phenyl-1-[4-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)-2-pyridinyl]heptan-3-one is O=C(CCCCc1ccccc1)C[C@@H](c1ccc(C(F)(F)F)cc1)c1ncccc1C(F)(F)F.
What is the InChIKey of (1S)-7-phenyl-1-[4-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)-2-pyridinyl]heptan-3-one?
The InChIKey is DBQRNYMWRADCIU-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H23F6NO/c27-25(28,29)20-14-12-19(13-15-20)22(24-23(26(30,31)32)11-6-16-33-24)17-21(34)10-5-4-9-18-7-2-1-3-8-18/h1-3,6-8,11-16,22H,4-5,9-10,17H2/t22-/m0/s1.
What are the key properties of (1S)-7-phenyl-1-[4-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)-2-pyridinyl]heptan-3-one?
(1S)-7-phenyl-1-[4-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)-2-pyridinyl]heptan-3-one has a molecular weight of 479.46 g/mol, XLogP of 7.62, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-7-phenyl-1-[4-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)-2-pyridinyl]heptan-3-one is sourced from PubChem (CID 147330985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).