(4S)-1-(3-iodophenyl)-4-[4-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)-2-pyridinyl]butan-2-one

C23H16F6INO — CID 148923666

IUPAC(4S)-1-(3-iodophenyl)-4-[4-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)-2-pyridinyl]butan-2-one
SMILESO=C(Cc1cccc(I)c1)C[C@@H](c1ccc(C(F)(F)F)cc1)c1ncccc1C(F)(F)F
InChIInChI=1S/C23H16F6INO/c24-22(25,26)16-8-6-15(7-9-16)19(21-20(23(27,28)29)5-2-10-31-21)13-18(32)12-14-3-1-4-17(30)11-14/h1-11,19H,12-13H2/t19-/m0/s1
InChIKeyPKOOPKUBHHECAN-IBGZPJMESA-N
MW563.28 g/mol
LogP7.06
Rot. Bonds6

About (4S)-1-(3-iodophenyl)-4-[4-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)-2-pyridinyl]butan-2-one

(4S)-1-(3-iodophenyl)-4-[4-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)-2-pyridinyl]butan-2-one (PubChem CID 148923666) has the molecular formula C23H16F6INO and a molecular weight of 563.28 g/mol. Its IUPAC name is (4S)-1-(3-iodophenyl)-4-[4-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)-2-pyridinyl]butan-2-one.

Molecular Properties

Compound Name(4S)-1-(3-iodophenyl)-4-[4-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)-2-pyridinyl]butan-2-one
PubChem CID148923666
Molecular FormulaC23H16F6INO
Molecular Weight563.28 g/mol
Exact Mass563.02
IUPAC Name(4S)-1-(3-iodophenyl)-4-[4-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)-2-pyridinyl]butan-2-one
SMILESO=C(Cc1cccc(I)c1)C[C@@H](c1ccc(C(F)(F)F)cc1)c1ncccc1C(F)(F)F
InChIInChI=1S/C23H16F6INO/c24-22(25,26)16-8-6-15(7-9-16)19(21-20(23(27,28)29)5-2-10-31-21)13-18(32)12-14-3-1-4-17(30)11-14/h1-11,19H,12-13H2/t19-/m0/s1
InChIKeyPKOOPKUBHHECAN-IBGZPJMESA-N
XLogP7.06
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.28
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4S)-1-quinolin-6-yl-4-[4-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)-2-pyridinyl]butan-2-one
CID 159044267
(1S)-7-phenyl-1-[4-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)-2-pyridinyl]heptan-3-one
CID 147330985
(3S)-1-(4-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)-2-pyridinyl]propan-1-one
CID 157277176
(1S,5S)-5-(4-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)-2-pyridinyl]hexan-3-one
CID 149138242
(1S)-5-(2-ethoxyphenyl)-1-[4-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)-2-pyridinyl]pentan-3-one
CID 149203679
(1S)-4-methoxy-4-methyl-1-[4-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)-2-pyridinyl]pentan-3-one
CID 149099774
5-[(4S)-4-(3-fluoro-2-pyridinyl)-2-oxo-4-[4-(trifluoromethyl)phenyl]butyl]-1,3-dihydroindol-2-one
CID 146689953
(3S)-1-[4-(2H-tetrazol-5-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)-2-pyridinyl]propan-1-one
CID 149205544
benzyl (3S)-3-(3-bromo-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]propanoate
CID 161039992
(3S)-2-methyl-3-[4-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)-2-pyridinyl]propanamide
CID 140609961
(4S)-4-(2-bromophenyl)-1-pyridin-3-yl-4-[4-(trifluoromethyl)phenyl]butan-2-one
CID 147219151
(3S)-3-(4-fluorophenyl)-1-quinolin-7-yl-3-[3-(trifluoromethyl)-2-pyridinyl]propan-1-one
CID 153267386

Frequently Asked Questions

What is the IUPAC name of (4S)-1-(3-iodophenyl)-4-[4-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)-2-pyridinyl]butan-2-one?
The IUPAC name of (4S)-1-(3-iodophenyl)-4-[4-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)-2-pyridinyl]butan-2-one (CID 148923666) is (4S)-1-(3-iodophenyl)-4-[4-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)-2-pyridinyl]butan-2-one.
What is the SMILES notation for (4S)-1-(3-iodophenyl)-4-[4-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)-2-pyridinyl]butan-2-one?
The canonical SMILES for (4S)-1-(3-iodophenyl)-4-[4-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)-2-pyridinyl]butan-2-one is O=C(Cc1cccc(I)c1)C[C@@H](c1ccc(C(F)(F)F)cc1)c1ncccc1C(F)(F)F.
What is the InChIKey of (4S)-1-(3-iodophenyl)-4-[4-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)-2-pyridinyl]butan-2-one?
The InChIKey is PKOOPKUBHHECAN-IBGZPJMESA-N. The full InChI is InChI=1S/C23H16F6INO/c24-22(25,26)16-8-6-15(7-9-16)19(21-20(23(27,28)29)5-2-10-31-21)13-18(32)12-14-3-1-4-17(30)11-14/h1-11,19H,12-13H2/t19-/m0/s1.
What are the key properties of (4S)-1-(3-iodophenyl)-4-[4-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)-2-pyridinyl]butan-2-one?
(4S)-1-(3-iodophenyl)-4-[4-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)-2-pyridinyl]butan-2-one has a molecular weight of 563.28 g/mol, XLogP of 7.06, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-(3-iodophenyl)-4-[4-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)-2-pyridinyl]butan-2-one is sourced from PubChem (CID 148923666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).