4-chloro-3-[1-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]cyclohexyl]amino]ethenyl]benzoyl fluoride;ethane

C23H31ClFN3O — CID 143937050

IUPAC4-chloro-3-[1-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]cyclohexyl]amino]ethenyl]benzoyl fluoride;ethane
SMILESC=C(NC1CCC(Cn2nc(C)cc2C)CC1)c1cc(C(=O)F)ccc1Cl.CC
InChIInChI=1S/C21H25ClFN3O.C2H6/c1-13-10-14(2)26(25-13)12-16-4-7-18(8-5-16)24-15(3)19-11-17(21(23)27)6-9-20(19)22;1-2/h6,9-11,16,18,24H,3-5,7-8,12H2,1-2H3;1-2H3
InChIKeyJIKSQESNDYYUJD-UHFFFAOYSA-N
MW419.97 g/mol
LogP6.11
Rot. Bonds6

About 4-chloro-3-[1-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]cyclohexyl]amino]ethenyl]benzoyl fluoride;ethane

4-chloro-3-[1-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]cyclohexyl]amino]ethenyl]benzoyl fluoride;ethane (PubChem CID 143937050) has the molecular formula C23H31ClFN3O and a molecular weight of 419.97 g/mol. Its IUPAC name is 4-chloro-3-[1-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]cyclohexyl]amino]ethenyl]benzoyl fluoride;ethane.

Molecular Properties

Compound Name4-chloro-3-[1-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]cyclohexyl]amino]ethenyl]benzoyl fluoride;ethane
PubChem CID143937050
Molecular FormulaC23H31ClFN3O
Molecular Weight419.97 g/mol
Exact Mass419.21
IUPAC Name4-chloro-3-[1-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]cyclohexyl]amino]ethenyl]benzoyl fluoride;ethane
SMILESC=C(NC1CCC(Cn2nc(C)cc2C)CC1)c1cc(C(=O)F)ccc1Cl.CC
InChIInChI=1S/C21H25ClFN3O.C2H6/c1-13-10-14(2)26(25-13)12-16-4-7-18(8-5-16)24-15(3)19-11-17(21(23)27)6-9-20(19)22;1-2/h6,9-11,16,18,24H,3-5,7-8,12H2,1-2H3;1-2H3
InChIKeyJIKSQESNDYYUJD-UHFFFAOYSA-N
XLogP6.11
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.97
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[1-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]cyclohexyl]amino]ethenyl]benzoyl fluoride;ethane?
The IUPAC name of 4-chloro-3-[1-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]cyclohexyl]amino]ethenyl]benzoyl fluoride;ethane (CID 143937050) is 4-chloro-3-[1-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]cyclohexyl]amino]ethenyl]benzoyl fluoride;ethane.
What is the SMILES notation for 4-chloro-3-[1-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]cyclohexyl]amino]ethenyl]benzoyl fluoride;ethane?
The canonical SMILES for 4-chloro-3-[1-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]cyclohexyl]amino]ethenyl]benzoyl fluoride;ethane is C=C(NC1CCC(Cn2nc(C)cc2C)CC1)c1cc(C(=O)F)ccc1Cl.CC.
What is the InChIKey of 4-chloro-3-[1-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]cyclohexyl]amino]ethenyl]benzoyl fluoride;ethane?
The InChIKey is JIKSQESNDYYUJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClFN3O.C2H6/c1-13-10-14(2)26(25-13)12-16-4-7-18(8-5-16)24-15(3)19-11-17(21(23)27)6-9-20(19)22;1-2/h6,9-11,16,18,24H,3-5,7-8,12H2,1-2H3;1-2H3.
What are the key properties of 4-chloro-3-[1-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]cyclohexyl]amino]ethenyl]benzoyl fluoride;ethane?
4-chloro-3-[1-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]cyclohexyl]amino]ethenyl]benzoyl fluoride;ethane has a molecular weight of 419.97 g/mol, XLogP of 6.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[1-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]cyclohexyl]amino]ethenyl]benzoyl fluoride;ethane is sourced from PubChem (CID 143937050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).