(3S)-3-amino-5-[(4-chlorophenyl)methoxy]-1-(2,3,5,6-tetrafluorophenoxy)pentan-2-one

C18H16ClF4NO3 — CID 155090189

IUPAC(3S)-3-amino-5-[(4-chlorophenyl)methoxy]-1-(2,3,5,6-tetrafluorophenoxy)pentan-2-one
SMILESN[C@@H](CCOCc1ccc(Cl)cc1)C(=O)COc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C18H16ClF4NO3/c19-11-3-1-10(2-4-11)8-26-6-5-14(24)15(25)9-27-18-16(22)12(20)7-13(21)17(18)23/h1-4,7,14H,5-6,8-9,24H2/t14-/m0/s1
InChIKeyHXGUUHHSUQVRLX-AWEZNQCLSA-N
MW405.78 g/mol
LogP3.78
Rot. Bonds9

About (3S)-3-amino-5-[(4-chlorophenyl)methoxy]-1-(2,3,5,6-tetrafluorophenoxy)pentan-2-one

(3S)-3-amino-5-[(4-chlorophenyl)methoxy]-1-(2,3,5,6-tetrafluorophenoxy)pentan-2-one (PubChem CID 155090189) has the molecular formula C18H16ClF4NO3 and a molecular weight of 405.78 g/mol. Its IUPAC name is (3S)-3-amino-5-[(4-chlorophenyl)methoxy]-1-(2,3,5,6-tetrafluorophenoxy)pentan-2-one.

Molecular Properties

Compound Name(3S)-3-amino-5-[(4-chlorophenyl)methoxy]-1-(2,3,5,6-tetrafluorophenoxy)pentan-2-one
PubChem CID155090189
Molecular FormulaC18H16ClF4NO3
Molecular Weight405.78 g/mol
Exact Mass405.08
IUPAC Name(3S)-3-amino-5-[(4-chlorophenyl)methoxy]-1-(2,3,5,6-tetrafluorophenoxy)pentan-2-one
SMILESN[C@@H](CCOCc1ccc(Cl)cc1)C(=O)COc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C18H16ClF4NO3/c19-11-3-1-10(2-4-11)8-26-6-5-14(24)15(25)9-27-18-16(22)12(20)7-13(21)17(18)23/h1-4,7,14H,5-6,8-9,24H2/t14-/m0/s1
InChIKeyHXGUUHHSUQVRLX-AWEZNQCLSA-N
XLogP3.78
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.78
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

4-[(2,3,5,6-tetrafluorophenoxy)methyl]benzamide
CID 17424462
2-(2,3,5,6-tetrafluorophenoxy)acetamide
CID 2544338
(2S)-2-amino-3-[(4-chlorophenyl)methoxy]propanoic acid
CID 68714535
(2R)-2-amino-4-phenylmethoxybutanoic acid
CID 51340689
(3S)-3-[2-amino-3-oxo-4-(2,3,5,6-tetrafluorophenoxy)butyl]pyrrolidin-2-one
CID 175537606
(3S)-3-[[(2R)-2-[[2-[(4-chlorophenyl)methylamino]-2-oxoacetyl]amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
CID 25181414
(3S)-3-[2-amino-3-oxo-4-(2,3,5,6-tetrafluorophenoxy)butyl]pyrrolidin-2-one;hydrochloride
CID 175537684
(4-chlorophenyl)methyl 2-aminopentanoate
CID 65126938
1,2,4,5-tetrafluoro-3-[(4-fluorophenyl)methoxy]benzene
CID 112769771
[4-fluoro-3-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]methanamine
CID 103289061
N-[2,5-dioxo-1-(2,3,5,6-tetrafluorophenoxy)pentan-3-yl]formamide
CID 138480237
2-[(4-chlorophenyl)methoxy]-3,4-difluoroaniline
CID 65126930

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-5-[(4-chlorophenyl)methoxy]-1-(2,3,5,6-tetrafluorophenoxy)pentan-2-one?
The IUPAC name of (3S)-3-amino-5-[(4-chlorophenyl)methoxy]-1-(2,3,5,6-tetrafluorophenoxy)pentan-2-one (CID 155090189) is (3S)-3-amino-5-[(4-chlorophenyl)methoxy]-1-(2,3,5,6-tetrafluorophenoxy)pentan-2-one.
What is the SMILES notation for (3S)-3-amino-5-[(4-chlorophenyl)methoxy]-1-(2,3,5,6-tetrafluorophenoxy)pentan-2-one?
The canonical SMILES for (3S)-3-amino-5-[(4-chlorophenyl)methoxy]-1-(2,3,5,6-tetrafluorophenoxy)pentan-2-one is N[C@@H](CCOCc1ccc(Cl)cc1)C(=O)COc1c(F)c(F)cc(F)c1F.
What is the InChIKey of (3S)-3-amino-5-[(4-chlorophenyl)methoxy]-1-(2,3,5,6-tetrafluorophenoxy)pentan-2-one?
The InChIKey is HXGUUHHSUQVRLX-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H16ClF4NO3/c19-11-3-1-10(2-4-11)8-26-6-5-14(24)15(25)9-27-18-16(22)12(20)7-13(21)17(18)23/h1-4,7,14H,5-6,8-9,24H2/t14-/m0/s1.
What are the key properties of (3S)-3-amino-5-[(4-chlorophenyl)methoxy]-1-(2,3,5,6-tetrafluorophenoxy)pentan-2-one?
(3S)-3-amino-5-[(4-chlorophenyl)methoxy]-1-(2,3,5,6-tetrafluorophenoxy)pentan-2-one has a molecular weight of 405.78 g/mol, XLogP of 3.78, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-5-[(4-chlorophenyl)methoxy]-1-(2,3,5,6-tetrafluorophenoxy)pentan-2-one is sourced from PubChem (CID 155090189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).