[(2R)-3-(4-cyanophenyl)-1-(3,5-dichloro-4-fluoroanilino)-2-methyl-1-oxopropan-2-yl]azanium;(3Z)-2-methylpenta-1,3-diene

C23H25Cl2FN3O+ — CID 143811970

IUPAC[(2R)-3-(4-cyanophenyl)-1-(3,5-dichloro-4-fluoroanilino)-2-methyl-1-oxopropan-2-yl]azanium;(3Z)-2-methylpenta-1,3-diene
SMILESC=C(C)/C=C\C.C[C@@]([NH3+])(Cc1ccc(C#N)cc1)C(=O)Nc1cc(Cl)c(F)c(Cl)c1
InChIInChI=1S/C17H14Cl2FN3O.C6H10/c1-17(22,8-10-2-4-11(9-21)5-3-10)16(24)23-12-6-13(18)15(20)14(19)7-12;1-4-5-6(2)3/h2-7H,8,22H2,1H3,(H,23,24);4-5H,2H2,1,3H3/p+1/b;5-4-/t17-;/m1./s1
InChIKeyMWWVQGSZSYEQHJ-LKVVIWFNSA-O
MW449.38 g/mol
LogP5.32
Rot. Bonds5

About [(2R)-3-(4-cyanophenyl)-1-(3,5-dichloro-4-fluoroanilino)-2-methyl-1-oxopropan-2-yl]azanium;(3Z)-2-methylpenta-1,3-diene

[(2R)-3-(4-cyanophenyl)-1-(3,5-dichloro-4-fluoroanilino)-2-methyl-1-oxopropan-2-yl]azanium;(3Z)-2-methylpenta-1,3-diene (PubChem CID 143811970) has the molecular formula C23H25Cl2FN3O+ and a molecular weight of 449.38 g/mol. Its IUPAC name is [(2R)-3-(4-cyanophenyl)-1-(3,5-dichloro-4-fluoroanilino)-2-methyl-1-oxopropan-2-yl]azanium;(3Z)-2-methylpenta-1,3-diene.

Molecular Properties

Compound Name[(2R)-3-(4-cyanophenyl)-1-(3,5-dichloro-4-fluoroanilino)-2-methyl-1-oxopropan-2-yl]azanium;(3Z)-2-methylpenta-1,3-diene
PubChem CID143811970
Molecular FormulaC23H25Cl2FN3O+
Molecular Weight449.38 g/mol
Exact Mass448.14
IUPAC Name[(2R)-3-(4-cyanophenyl)-1-(3,5-dichloro-4-fluoroanilino)-2-methyl-1-oxopropan-2-yl]azanium;(3Z)-2-methylpenta-1,3-diene
SMILESC=C(C)/C=C\C.C[C@@]([NH3+])(Cc1ccc(C#N)cc1)C(=O)Nc1cc(Cl)c(F)c(Cl)c1
InChIInChI=1S/C17H14Cl2FN3O.C6H10/c1-17(22,8-10-2-4-11(9-21)5-3-10)16(24)23-12-6-13(18)15(20)14(19)7-12;1-4-5-6(2)3/h2-7H,8,22H2,1H3,(H,23,24);4-5H,2H2,1,3H3/p+1/b;5-4-/t17-;/m1./s1
InChIKeyMWWVQGSZSYEQHJ-LKVVIWFNSA-O
XLogP5.32
TPSA80.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.38
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R)-3-(4-cyanophenyl)-1-(3,5-dichloro-4-fluoroanilino)-2-methyl-1-oxopropan-2-yl]azanium;(3Z)-2-methylpenta-1,3-diene?
The IUPAC name of [(2R)-3-(4-cyanophenyl)-1-(3,5-dichloro-4-fluoroanilino)-2-methyl-1-oxopropan-2-yl]azanium;(3Z)-2-methylpenta-1,3-diene (CID 143811970) is [(2R)-3-(4-cyanophenyl)-1-(3,5-dichloro-4-fluoroanilino)-2-methyl-1-oxopropan-2-yl]azanium;(3Z)-2-methylpenta-1,3-diene.
What is the SMILES notation for [(2R)-3-(4-cyanophenyl)-1-(3,5-dichloro-4-fluoroanilino)-2-methyl-1-oxopropan-2-yl]azanium;(3Z)-2-methylpenta-1,3-diene?
The canonical SMILES for [(2R)-3-(4-cyanophenyl)-1-(3,5-dichloro-4-fluoroanilino)-2-methyl-1-oxopropan-2-yl]azanium;(3Z)-2-methylpenta-1,3-diene is C=C(C)/C=C\C.C[C@@]([NH3+])(Cc1ccc(C#N)cc1)C(=O)Nc1cc(Cl)c(F)c(Cl)c1.
What is the InChIKey of [(2R)-3-(4-cyanophenyl)-1-(3,5-dichloro-4-fluoroanilino)-2-methyl-1-oxopropan-2-yl]azanium;(3Z)-2-methylpenta-1,3-diene?
The InChIKey is MWWVQGSZSYEQHJ-LKVVIWFNSA-O. The full InChI is InChI=1S/C17H14Cl2FN3O.C6H10/c1-17(22,8-10-2-4-11(9-21)5-3-10)16(24)23-12-6-13(18)15(20)14(19)7-12;1-4-5-6(2)3/h2-7H,8,22H2,1H3,(H,23,24);4-5H,2H2,1,3H3/p+1/b;5-4-/t17-;/m1./s1.
What are the key properties of [(2R)-3-(4-cyanophenyl)-1-(3,5-dichloro-4-fluoroanilino)-2-methyl-1-oxopropan-2-yl]azanium;(3Z)-2-methylpenta-1,3-diene?
[(2R)-3-(4-cyanophenyl)-1-(3,5-dichloro-4-fluoroanilino)-2-methyl-1-oxopropan-2-yl]azanium;(3Z)-2-methylpenta-1,3-diene has a molecular weight of 449.38 g/mol, XLogP of 5.32, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-(4-cyanophenyl)-1-(3,5-dichloro-4-fluoroanilino)-2-methyl-1-oxopropan-2-yl]azanium;(3Z)-2-methylpenta-1,3-diene is sourced from PubChem (CID 143811970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).