(1R,5R)-1,5-di(cyclobutyl)-1,5-bis(3,4,5-trifluorophenyl)pentan-3-one

C25H24F6O — CID 97304173

IUPAC(1R,5R)-1,5-di(cyclobutyl)-1,5-bis(3,4,5-trifluorophenyl)pentan-3-one
SMILESO=C(C[C@@H](c1cc(F)c(F)c(F)c1)C1CCC1)C[C@@H](c1cc(F)c(F)c(F)c1)C1CCC1
InChIInChI=1S/C25H24F6O/c26-20-7-15(8-21(27)24(20)30)18(13-3-1-4-13)11-17(32)12-19(14-5-2-6-14)16-9-22(28)25(31)23(29)10-16/h7-10,13-14,18-19H,1-6,11-12H2/t18-,19-/m1/s1
InChIKeyCQNDYXHUYBCRND-RTBURBONSA-N
MW454.45 g/mol
LogP7.34
Rot. Bonds8

About (1R,5R)-1,5-di(cyclobutyl)-1,5-bis(3,4,5-trifluorophenyl)pentan-3-one

(1R,5R)-1,5-di(cyclobutyl)-1,5-bis(3,4,5-trifluorophenyl)pentan-3-one (PubChem CID 97304173) has the molecular formula C25H24F6O and a molecular weight of 454.45 g/mol. Its IUPAC name is (1R,5R)-1,5-di(cyclobutyl)-1,5-bis(3,4,5-trifluorophenyl)pentan-3-one.

Molecular Properties

Compound Name(1R,5R)-1,5-di(cyclobutyl)-1,5-bis(3,4,5-trifluorophenyl)pentan-3-one
PubChem CID97304173
Molecular FormulaC25H24F6O
Molecular Weight454.45 g/mol
Exact Mass454.17
IUPAC Name(1R,5R)-1,5-di(cyclobutyl)-1,5-bis(3,4,5-trifluorophenyl)pentan-3-one
SMILESO=C(C[C@@H](c1cc(F)c(F)c(F)c1)C1CCC1)C[C@@H](c1cc(F)c(F)c(F)c1)C1CCC1
InChIInChI=1S/C25H24F6O/c26-20-7-15(8-21(27)24(20)30)18(13-3-1-4-13)11-17(32)12-19(14-5-2-6-14)16-9-22(28)25(31)23(29)10-16/h7-10,13-14,18-19H,1-6,11-12H2/t18-,19-/m1/s1
InChIKeyCQNDYXHUYBCRND-RTBURBONSA-N
XLogP7.34
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.45
LogP ≤ 57.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

3-cyclobutyl-3-(3,4-difluorophenyl)propanoic acid
CID 82292705
1,5-di(cyclobutyl)-1,5-bis(3,4-dimethylphenyl)pentan-3-one
CID 73011541
(1S,5R)-1,5-dicyclopropyl-1,5-bis(3,5-dimethylphenyl)pentan-3-one
CID 97304313
(1S,5S)-1,5-dicyclopropyl-1,5-bis(4-fluorophenyl)pentan-3-one
CID 97304327
3-(4-bromo-3,5-difluorophenyl)-3-cyclopropylpropanoic acid
CID 117490252
3-cyclopentyl-3-(3,5-difluorophenyl)propanamide
CID 82088149
(1R,5R)-1,5-dicyclopentyl-1,5-bis(4-methylphenyl)pentan-3-one
CID 97304287
1,5-dicyclopentyl-1,5-bis(3,4-dimethylphenyl)pentan-3-one
CID 73011666
1,5-di(cyclobutyl)-1,5-bis(4-methoxyphenyl)pentan-3-one
CID 73011547
3-cyclobutyl-3-(4-fluoro-3-methylphenyl)propanoic acid
CID 82291605
(1S,5S)-1,5-di(cyclobutyl)-1,5-bis(3-methoxyphenyl)pentan-3-one
CID 97304186
(1S,5R)-1,5-di(cyclobutyl)-1,5-bis(3-methoxyphenyl)pentan-3-one
CID 97304184

Frequently Asked Questions

What is the IUPAC name of (1R,5R)-1,5-di(cyclobutyl)-1,5-bis(3,4,5-trifluorophenyl)pentan-3-one?
The IUPAC name of (1R,5R)-1,5-di(cyclobutyl)-1,5-bis(3,4,5-trifluorophenyl)pentan-3-one (CID 97304173) is (1R,5R)-1,5-di(cyclobutyl)-1,5-bis(3,4,5-trifluorophenyl)pentan-3-one.
What is the SMILES notation for (1R,5R)-1,5-di(cyclobutyl)-1,5-bis(3,4,5-trifluorophenyl)pentan-3-one?
The canonical SMILES for (1R,5R)-1,5-di(cyclobutyl)-1,5-bis(3,4,5-trifluorophenyl)pentan-3-one is O=C(C[C@@H](c1cc(F)c(F)c(F)c1)C1CCC1)C[C@@H](c1cc(F)c(F)c(F)c1)C1CCC1.
What is the InChIKey of (1R,5R)-1,5-di(cyclobutyl)-1,5-bis(3,4,5-trifluorophenyl)pentan-3-one?
The InChIKey is CQNDYXHUYBCRND-RTBURBONSA-N. The full InChI is InChI=1S/C25H24F6O/c26-20-7-15(8-21(27)24(20)30)18(13-3-1-4-13)11-17(32)12-19(14-5-2-6-14)16-9-22(28)25(31)23(29)10-16/h7-10,13-14,18-19H,1-6,11-12H2/t18-,19-/m1/s1.
What are the key properties of (1R,5R)-1,5-di(cyclobutyl)-1,5-bis(3,4,5-trifluorophenyl)pentan-3-one?
(1R,5R)-1,5-di(cyclobutyl)-1,5-bis(3,4,5-trifluorophenyl)pentan-3-one has a molecular weight of 454.45 g/mol, XLogP of 7.34, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R)-1,5-di(cyclobutyl)-1,5-bis(3,4,5-trifluorophenyl)pentan-3-one is sourced from PubChem (CID 97304173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).