methyl 5-[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]ethyl]cyclohexa-1,3-dien-1-yl]oxypentanoate

C35H30ClF9N2O5 — CID 58920325

IUPACmethyl 5-[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]ethyl]cyclohexa-1,3-dien-1-yl]oxypentanoate
SMILESCOC(=O)CCCCOC1=CC=C(C[C@](NC(=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/C35H30ClF9N2O5/c1-50-30(48)4-2-3-13-51-25-9-5-20(6-10-25)18-33(29-12-8-23(36)19-46-29,22-15-24(37)17-26(16-22)52-35(44,45)32(39)40)47-31(49)21-7-11-28(38)27(14-21)34(41,42)43/h5,7-9,11-12,14-17,19,32H,2-4,6,10,13,18H2,1H3,(H,47,49)/t33-/m0/s1
InChIKeyHMPUPZJRUPGDAV-XIFFEERXSA-N
MW765.07 g/mol
LogP9.30
Rot. Bonds15

About methyl 5-[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]ethyl]cyclohexa-1,3-dien-1-yl]oxypentanoate

methyl 5-[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]ethyl]cyclohexa-1,3-dien-1-yl]oxypentanoate (PubChem CID 58920325) has the molecular formula C35H30ClF9N2O5 and a molecular weight of 765.07 g/mol. Its IUPAC name is methyl 5-[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]ethyl]cyclohexa-1,3-dien-1-yl]oxypentanoate.

Molecular Properties

Compound Namemethyl 5-[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]ethyl]cyclohexa-1,3-dien-1-yl]oxypentanoate
PubChem CID58920325
Molecular FormulaC35H30ClF9N2O5
Molecular Weight765.07 g/mol
Exact Mass764.17
IUPAC Namemethyl 5-[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]ethyl]cyclohexa-1,3-dien-1-yl]oxypentanoate
SMILESCOC(=O)CCCCOC1=CC=C(C[C@](NC(=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/C35H30ClF9N2O5/c1-50-30(48)4-2-3-13-51-25-9-5-20(6-10-25)18-33(29-12-8-23(36)19-46-29,22-15-24(37)17-26(16-22)52-35(44,45)32(39)40)47-31(49)21-7-11-28(38)27(14-21)34(41,42)43/h5,7-9,11-12,14-17,19,32H,2-4,6,10,13,18H2,1H3,(H,47,49)/t33-/m0/s1
InChIKeyHMPUPZJRUPGDAV-XIFFEERXSA-N
XLogP9.30
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.07
LogP ≤ 59.30
H-Bond Donors ≤ 51
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 methyl 5-[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]ethyl]cyclohexa-1,3-dien-1-yl]oxypentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]ethyl]cyclohexa-1,3-dien-1-yl]oxypentanoate?
The IUPAC name of methyl 5-[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]ethyl]cyclohexa-1,3-dien-1-yl]oxypentanoate (CID 58920325) is methyl 5-[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]ethyl]cyclohexa-1,3-dien-1-yl]oxypentanoate.
What is the SMILES notation for methyl 5-[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]ethyl]cyclohexa-1,3-dien-1-yl]oxypentanoate?
The canonical SMILES for methyl 5-[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]ethyl]cyclohexa-1,3-dien-1-yl]oxypentanoate is COC(=O)CCCCOC1=CC=C(C[C@](NC(=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 methyl 5-[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]ethyl]cyclohexa-1,3-dien-1-yl]oxypentanoate?
The InChIKey is HMPUPZJRUPGDAV-XIFFEERXSA-N. The full InChI is InChI=1S/C35H30ClF9N2O5/c1-50-30(48)4-2-3-13-51-25-9-5-20(6-10-25)18-33(29-12-8-23(36)19-46-29,22-15-24(37)17-26(16-22)52-35(44,45)32(39)40)47-31(49)21-7-11-28(38)27(14-21)34(41,42)43/h5,7-9,11-12,14-17,19,32H,2-4,6,10,13,18H2,1H3,(H,47,49)/t33-/m0/s1.
What are the key properties of methyl 5-[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]ethyl]cyclohexa-1,3-dien-1-yl]oxypentanoate?
methyl 5-[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]ethyl]cyclohexa-1,3-dien-1-yl]oxypentanoate has a molecular weight of 765.07 g/mol, XLogP of 9.30, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]ethyl]cyclohexa-1,3-dien-1-yl]oxypentanoate is sourced from PubChem (CID 58920325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).