(1S,5S)-1,5-dicyclopropyl-1,5-bis(4-fluorophenyl)pentan-3-one

C23H24F2O — CID 97304327

IUPAC(1S,5S)-1,5-dicyclopropyl-1,5-bis(4-fluorophenyl)pentan-3-one
SMILESO=C(C[C@H](c1ccc(F)cc1)C1CC1)C[C@H](c1ccc(F)cc1)C1CC1
InChIInChI=1S/C23H24F2O/c24-19-9-5-17(6-10-19)22(15-1-2-15)13-21(26)14-23(16-3-4-16)18-7-11-20(25)12-8-18/h5-12,15-16,22-23H,1-4,13-14H2/t22-,23-/m0/s1
InChIKeyNELKIYNVIATUMF-GOTSBHOMSA-N
MW354.44 g/mol
LogP6.00
Rot. Bonds8

About (1S,5S)-1,5-dicyclopropyl-1,5-bis(4-fluorophenyl)pentan-3-one

(1S,5S)-1,5-dicyclopropyl-1,5-bis(4-fluorophenyl)pentan-3-one (PubChem CID 97304327) has the molecular formula C23H24F2O and a molecular weight of 354.44 g/mol. Its IUPAC name is (1S,5S)-1,5-dicyclopropyl-1,5-bis(4-fluorophenyl)pentan-3-one.

Molecular Properties

Compound Name(1S,5S)-1,5-dicyclopropyl-1,5-bis(4-fluorophenyl)pentan-3-one
PubChem CID97304327
Molecular FormulaC23H24F2O
Molecular Weight354.44 g/mol
Exact Mass354.18
IUPAC Name(1S,5S)-1,5-dicyclopropyl-1,5-bis(4-fluorophenyl)pentan-3-one
SMILESO=C(C[C@H](c1ccc(F)cc1)C1CC1)C[C@H](c1ccc(F)cc1)C1CC1
InChIInChI=1S/C23H24F2O/c24-19-9-5-17(6-10-19)22(15-1-2-15)13-21(26)14-23(16-3-4-16)18-7-11-20(25)12-8-18/h5-12,15-16,22-23H,1-4,13-14H2/t22-,23-/m0/s1
InChIKeyNELKIYNVIATUMF-GOTSBHOMSA-N
XLogP6.00
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.44
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-cyclopropyl-3-(4-fluorophenyl)-N-methylpropanamide
CID 82080009
(3R)-3-cyclohexyl-3-(4-fluorophenyl)propanoic acid
CID 51711852
2-cyclopropyl-2-(4-fluorophenyl)ethanol
CID 82075045
(1R,5R)-1,5-dicyclopentyl-1,5-bis(4-methylphenyl)pentan-3-one
CID 97304287
(1R,5R)-1,5-dicyclopropyl-1,5-bis(3,4-dimethylphenyl)pentan-3-one
CID 97304311
ethyl 3-(4-fluorophenyl)-3-piperidin-4-ylpropanoate
CID 18071355
1,5-di(cyclobutyl)-1,5-bis(4-methoxyphenyl)pentan-3-one
CID 73011547
(1S,5R)-1,5-dicyclopropyl-1,5-bis(3,5-dimethylphenyl)pentan-3-one
CID 97304313
(1R,5R)-1,5-di(cyclobutyl)-1,5-bis(3,4,5-trifluorophenyl)pentan-3-one
CID 97304173
1,5-di(cyclobutyl)-1,5-bis(3,4-dimethylphenyl)pentan-3-one
CID 73011541
1,5-dicyclopentyl-1,5-bis(3,4-dimethylphenyl)pentan-3-one
CID 73011666
3-(4-fluorophenyl)-3-[1-(thiadiazol-4-ylmethyl)piperidin-4-yl]propanoic acid
CID 167745127

Frequently Asked Questions

What is the IUPAC name of (1S,5S)-1,5-dicyclopropyl-1,5-bis(4-fluorophenyl)pentan-3-one?
The IUPAC name of (1S,5S)-1,5-dicyclopropyl-1,5-bis(4-fluorophenyl)pentan-3-one (CID 97304327) is (1S,5S)-1,5-dicyclopropyl-1,5-bis(4-fluorophenyl)pentan-3-one.
What is the SMILES notation for (1S,5S)-1,5-dicyclopropyl-1,5-bis(4-fluorophenyl)pentan-3-one?
The canonical SMILES for (1S,5S)-1,5-dicyclopropyl-1,5-bis(4-fluorophenyl)pentan-3-one is O=C(C[C@H](c1ccc(F)cc1)C1CC1)C[C@H](c1ccc(F)cc1)C1CC1.
What is the InChIKey of (1S,5S)-1,5-dicyclopropyl-1,5-bis(4-fluorophenyl)pentan-3-one?
The InChIKey is NELKIYNVIATUMF-GOTSBHOMSA-N. The full InChI is InChI=1S/C23H24F2O/c24-19-9-5-17(6-10-19)22(15-1-2-15)13-21(26)14-23(16-3-4-16)18-7-11-20(25)12-8-18/h5-12,15-16,22-23H,1-4,13-14H2/t22-,23-/m0/s1.
What are the key properties of (1S,5S)-1,5-dicyclopropyl-1,5-bis(4-fluorophenyl)pentan-3-one?
(1S,5S)-1,5-dicyclopropyl-1,5-bis(4-fluorophenyl)pentan-3-one has a molecular weight of 354.44 g/mol, XLogP of 6.00, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-1,5-dicyclopropyl-1,5-bis(4-fluorophenyl)pentan-3-one is sourced from PubChem (CID 97304327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).