ethyl 6-[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxobutyl]phenoxy]hexanoate

C38H33ClF9NO5 — CID 123956960

IUPACethyl 6-[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxobutyl]phenoxy]hexanoate
SMILESCCOC(=O)CCCCCOc1ccc(C[C@](CC(=O)c2ccc(F)c(C(F)(F)F)c2)(c2cc(F)cc(OC(F)(F)C(F)F)c2)c2ccc(Cl)cn2)cc1
InChIInChI=1S/C38H33ClF9NO5/c1-2-52-34(51)6-4-3-5-15-53-28-11-7-23(8-12-28)20-36(33-14-10-26(39)22-49-33,21-32(50)24-9-13-31(41)30(16-24)37(44,45)46)25-17-27(40)19-29(18-25)54-38(47,48)35(42)43/h7-14,16-19,22,35H,2-6,15,20-21H2,1H3/t36-/m0/s1
InChIKeyBBOBBFLCQNAYFU-BHVANESWSA-N
MW790.12 g/mol
LogP10.57
Rot. Bonds18

About ethyl 6-[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxobutyl]phenoxy]hexanoate

ethyl 6-[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxobutyl]phenoxy]hexanoate (PubChem CID 123956960) has the molecular formula C38H33ClF9NO5 and a molecular weight of 790.12 g/mol. Its IUPAC name is ethyl 6-[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxobutyl]phenoxy]hexanoate.

Molecular Properties

Compound Nameethyl 6-[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxobutyl]phenoxy]hexanoate
PubChem CID123956960
Molecular FormulaC38H33ClF9NO5
Molecular Weight790.12 g/mol
Exact Mass789.19
IUPAC Nameethyl 6-[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxobutyl]phenoxy]hexanoate
SMILESCCOC(=O)CCCCCOc1ccc(C[C@](CC(=O)c2ccc(F)c(C(F)(F)F)c2)(c2cc(F)cc(OC(F)(F)C(F)F)c2)c2ccc(Cl)cn2)cc1
InChIInChI=1S/C38H33ClF9NO5/c1-2-52-34(51)6-4-3-5-15-53-28-11-7-23(8-12-28)20-36(33-14-10-26(39)22-49-33,21-32(50)24-9-13-31(41)30(16-24)37(44,45)46)25-17-27(40)19-29(18-25)54-38(47,48)35(42)43/h7-14,16-19,22,35H,2-6,15,20-21H2,1H3/t36-/m0/s1
InChIKeyBBOBBFLCQNAYFU-BHVANESWSA-N
XLogP10.57
TPSA74.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.12
LogP ≤ 510.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 6-[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxobutyl]phenoxy]hexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(3-(2-(Benzyloxy)-5-chlorophenyl)pyridin-2-yl)benzoic acid
CID 11235389
N-[(1S)-1-(5-chloropyridin-2-yl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide
CID 58921211
2-[4-[[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]methyl]phenoxy]-1-(4-fluorophenyl)ethanone
CID 1484806
2-[2-[2-[(4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]phenyl]pyridine-4-carboxylic Acid
CID 10344512
5-[3-Chloro-4-[[4-(2-fluorophenyl)-3-(trifluoromethyl)phenoxy]methyl]phenyl]pyridine-2-carboxylic acid
CID 16046872
[4-(5-Octyl-2-pyridinyl)phenyl] 2,3-difluoro-4-nonylbenzoate
CID 19746955
[4-(5-Heptyl-2-pyridinyl)phenyl] 2-fluoro-4-heptylbenzoate
CID 19858650
[4-(5-Octyl-2-pyridinyl)phenyl] 2-fluoro-4-octylbenzoate
CID 19858743
[4-(5-Heptyl-2-pyridinyl)phenyl] 2-fluoro-4-octylbenzoate
CID 19858934
[4-(5-Nonyl-2-pyridinyl)phenyl] 2-fluoro-4-heptylbenzoate
CID 19859024
[4-(5-Octyl-2-pyridinyl)phenyl] 2-fluoro-4-heptylbenzoate
CID 19859180
[4-(5-Octyl-2-pyridinyl)phenyl] 2-fluoro-4-hexylbenzoate
CID 19859307

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxobutyl]phenoxy]hexanoate?
The IUPAC name of ethyl 6-[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxobutyl]phenoxy]hexanoate (CID 123956960) is ethyl 6-[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxobutyl]phenoxy]hexanoate.
What is the SMILES notation for ethyl 6-[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxobutyl]phenoxy]hexanoate?
The canonical SMILES for ethyl 6-[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxobutyl]phenoxy]hexanoate is CCOC(=O)CCCCCOc1ccc(C[C@](CC(=O)c2ccc(F)c(C(F)(F)F)c2)(c2cc(F)cc(OC(F)(F)C(F)F)c2)c2ccc(Cl)cn2)cc1.
What is the InChIKey of ethyl 6-[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxobutyl]phenoxy]hexanoate?
The InChIKey is BBOBBFLCQNAYFU-BHVANESWSA-N. The full InChI is InChI=1S/C38H33ClF9NO5/c1-2-52-34(51)6-4-3-5-15-53-28-11-7-23(8-12-28)20-36(33-14-10-26(39)22-49-33,21-32(50)24-9-13-31(41)30(16-24)37(44,45)46)25-17-27(40)19-29(18-25)54-38(47,48)35(42)43/h7-14,16-19,22,35H,2-6,15,20-21H2,1H3/t36-/m0/s1.
What are the key properties of ethyl 6-[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxobutyl]phenoxy]hexanoate?
ethyl 6-[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxobutyl]phenoxy]hexanoate has a molecular weight of 790.12 g/mol, XLogP of 10.57, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxobutyl]phenoxy]hexanoate is sourced from PubChem (CID 123956960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).