methyl 2,2,2-trifluoro-N-[1-[4-[(4S)-5-[5-(3-fluorobutyl)cyclooctyl]-4-methylpentanoyl]phenyl]propa-1,2-dienyl]ethanimidate;molecular hydrogen

C30H43F4NO2 — CID 145184421

IUPACmethyl 2,2,2-trifluoro-N-[1-[4-[(4S)-5-[5-(3-fluorobutyl)cyclooctyl]-4-methylpentanoyl]phenyl]propa-1,2-dienyl]ethanimidate;molecular hydrogen
SMILESC=C=C(/N=C(\OC)C(F)(F)F)c1ccc(C(=O)CC[C@H](C)CC2CCCC(CCC(C)F)CCC2)cc1.[H][H]
InChIInChI=1S/C30H41F4NO2.H2/c1-5-27(35-29(37-4)30(32,33)34)25-15-17-26(18-16-25)28(36)19-12-21(2)20-24-10-6-8-23(9-7-11-24)14-13-22(3)31;/h15-18,21-24H,1,6-14,19-20H2,2-4H3;1H/b35-29-;/t21-,22?,23?,24?;/m0./s1
InChIKeyFTACUHRCFRJPGF-RNHZVTEMSA-N
MW525.67 g/mol
LogP9.38
Rot. Bonds11

About methyl 2,2,2-trifluoro-N-[1-[4-[(4S)-5-[5-(3-fluorobutyl)cyclooctyl]-4-methylpentanoyl]phenyl]propa-1,2-dienyl]ethanimidate;molecular hydrogen

methyl 2,2,2-trifluoro-N-[1-[4-[(4S)-5-[5-(3-fluorobutyl)cyclooctyl]-4-methylpentanoyl]phenyl]propa-1,2-dienyl]ethanimidate;molecular hydrogen (PubChem CID 145184421) has the molecular formula C30H43F4NO2 and a molecular weight of 525.67 g/mol. Its IUPAC name is methyl 2,2,2-trifluoro-N-[1-[4-[(4S)-5-[5-(3-fluorobutyl)cyclooctyl]-4-methylpentanoyl]phenyl]propa-1,2-dienyl]ethanimidate;molecular hydrogen.

Molecular Properties

Compound Namemethyl 2,2,2-trifluoro-N-[1-[4-[(4S)-5-[5-(3-fluorobutyl)cyclooctyl]-4-methylpentanoyl]phenyl]propa-1,2-dienyl]ethanimidate;molecular hydrogen
PubChem CID145184421
Molecular FormulaC30H43F4NO2
Molecular Weight525.67 g/mol
Exact Mass525.32
IUPAC Namemethyl 2,2,2-trifluoro-N-[1-[4-[(4S)-5-[5-(3-fluorobutyl)cyclooctyl]-4-methylpentanoyl]phenyl]propa-1,2-dienyl]ethanimidate;molecular hydrogen
SMILESC=C=C(/N=C(\OC)C(F)(F)F)c1ccc(C(=O)CC[C@H](C)CC2CCCC(CCC(C)F)CCC2)cc1.[H][H]
InChIInChI=1S/C30H41F4NO2.H2/c1-5-27(35-29(37-4)30(32,33)34)25-15-17-26(18-16-25)28(36)19-12-21(2)20-24-10-6-8-23(9-7-11-24)14-13-22(3)31;/h15-18,21-24H,1,6-14,19-20H2,2-4H3;1H/b35-29-;/t21-,22?,23?,24?;/m0./s1
InChIKeyFTACUHRCFRJPGF-RNHZVTEMSA-N
XLogP9.38
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.67
LogP ≤ 59.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze methyl 2,2,2-trifluoro-N-[1-[4-[(4S)-5-[5-(3-fluorobutyl)cyclooctyl]-4-methylpentanoyl]phenyl]propa-1,2-dienyl]ethanimidate;molecular hydrogen with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2,2,2-trifluoro-N-[1-[4-[(4S)-5-[5-(3-fluorobutyl)cyclooctyl]-4-methylpentanoyl]phenyl]propa-1,2-dienyl]ethanimidate;molecular hydrogen?
The IUPAC name of methyl 2,2,2-trifluoro-N-[1-[4-[(4S)-5-[5-(3-fluorobutyl)cyclooctyl]-4-methylpentanoyl]phenyl]propa-1,2-dienyl]ethanimidate;molecular hydrogen (CID 145184421) is methyl 2,2,2-trifluoro-N-[1-[4-[(4S)-5-[5-(3-fluorobutyl)cyclooctyl]-4-methylpentanoyl]phenyl]propa-1,2-dienyl]ethanimidate;molecular hydrogen.
What is the SMILES notation for methyl 2,2,2-trifluoro-N-[1-[4-[(4S)-5-[5-(3-fluorobutyl)cyclooctyl]-4-methylpentanoyl]phenyl]propa-1,2-dienyl]ethanimidate;molecular hydrogen?
The canonical SMILES for methyl 2,2,2-trifluoro-N-[1-[4-[(4S)-5-[5-(3-fluorobutyl)cyclooctyl]-4-methylpentanoyl]phenyl]propa-1,2-dienyl]ethanimidate;molecular hydrogen is C=C=C(/N=C(\OC)C(F)(F)F)c1ccc(C(=O)CC[C@H](C)CC2CCCC(CCC(C)F)CCC2)cc1.[H][H].
What is the InChIKey of methyl 2,2,2-trifluoro-N-[1-[4-[(4S)-5-[5-(3-fluorobutyl)cyclooctyl]-4-methylpentanoyl]phenyl]propa-1,2-dienyl]ethanimidate;molecular hydrogen?
The InChIKey is FTACUHRCFRJPGF-RNHZVTEMSA-N. The full InChI is InChI=1S/C30H41F4NO2.H2/c1-5-27(35-29(37-4)30(32,33)34)25-15-17-26(18-16-25)28(36)19-12-21(2)20-24-10-6-8-23(9-7-11-24)14-13-22(3)31;/h15-18,21-24H,1,6-14,19-20H2,2-4H3;1H/b35-29-;/t21-,22?,23?,24?;/m0./s1.
What are the key properties of methyl 2,2,2-trifluoro-N-[1-[4-[(4S)-5-[5-(3-fluorobutyl)cyclooctyl]-4-methylpentanoyl]phenyl]propa-1,2-dienyl]ethanimidate;molecular hydrogen?
methyl 2,2,2-trifluoro-N-[1-[4-[(4S)-5-[5-(3-fluorobutyl)cyclooctyl]-4-methylpentanoyl]phenyl]propa-1,2-dienyl]ethanimidate;molecular hydrogen has a molecular weight of 525.67 g/mol, XLogP of 9.38, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2,2-trifluoro-N-[1-[4-[(4S)-5-[5-(3-fluorobutyl)cyclooctyl]-4-methylpentanoyl]phenyl]propa-1,2-dienyl]ethanimidate;molecular hydrogen is sourced from PubChem (CID 145184421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).