4-[(3R)-3-[4-(4-fluoroanilino)-5-methanimidoyl-2-methylphenyl]-4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonylbenzonitrile

C28H27F4N5O2S — CID 168812916

IUPAC4-[(3R)-3-[4-(4-fluoroanilino)-5-methanimidoyl-2-methylphenyl]-4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonylbenzonitrile
SMILES[H]/N=C/c1cc([C@@H]2CN(S(=O)(=O)c3ccc(C#N)cc3)CCN2CCC(F)(F)F)c(C)cc1Nc1ccc(F)cc1
InChIInChI=1S/C28H27F4N5O2S/c1-19-14-26(35-23-6-4-22(29)5-7-23)21(17-34)15-25(19)27-18-37(13-12-36(27)11-10-28(30,31)32)40(38,39)24-8-2-20(16-33)3-9-24/h2-9,14-15,17,27,34-35H,10-13,18H2,1H3/b34-17+/t27-/m0/s1
InChIKeyLQMFMOYKZGQWEA-UWDUHWGPSA-N
MW573.62 g/mol
LogP5.75
Rot. Bonds8

About 4-[(3R)-3-[4-(4-fluoroanilino)-5-methanimidoyl-2-methylphenyl]-4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonylbenzonitrile

4-[(3R)-3-[4-(4-fluoroanilino)-5-methanimidoyl-2-methylphenyl]-4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonylbenzonitrile (PubChem CID 168812916) has the molecular formula C28H27F4N5O2S and a molecular weight of 573.62 g/mol. Its IUPAC name is 4-[(3R)-3-[4-(4-fluoroanilino)-5-methanimidoyl-2-methylphenyl]-4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name4-[(3R)-3-[4-(4-fluoroanilino)-5-methanimidoyl-2-methylphenyl]-4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonylbenzonitrile
PubChem CID168812916
Molecular FormulaC28H27F4N5O2S
Molecular Weight573.62 g/mol
Exact Mass573.18
IUPAC Name4-[(3R)-3-[4-(4-fluoroanilino)-5-methanimidoyl-2-methylphenyl]-4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonylbenzonitrile
SMILES[H]/N=C/c1cc([C@@H]2CN(S(=O)(=O)c3ccc(C#N)cc3)CCN2CCC(F)(F)F)c(C)cc1Nc1ccc(F)cc1
InChIInChI=1S/C28H27F4N5O2S/c1-19-14-26(35-23-6-4-22(29)5-7-23)21(17-34)15-25(19)27-18-37(13-12-36(27)11-10-28(30,31)32)40(38,39)24-8-2-20(16-33)3-9-24/h2-9,14-15,17,27,34-35H,10-13,18H2,1H3/b34-17+/t27-/m0/s1
InChIKeyLQMFMOYKZGQWEA-UWDUHWGPSA-N
XLogP5.75
TPSA100.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.62
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-[4-(4-fluoroanilino)-5-methanimidoyl-2-methylphenyl]-4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 4-[(3R)-3-[4-(4-fluoroanilino)-5-methanimidoyl-2-methylphenyl]-4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonylbenzonitrile (CID 168812916) is 4-[(3R)-3-[4-(4-fluoroanilino)-5-methanimidoyl-2-methylphenyl]-4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 4-[(3R)-3-[4-(4-fluoroanilino)-5-methanimidoyl-2-methylphenyl]-4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 4-[(3R)-3-[4-(4-fluoroanilino)-5-methanimidoyl-2-methylphenyl]-4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonylbenzonitrile is [H]/N=C/c1cc([C@@H]2CN(S(=O)(=O)c3ccc(C#N)cc3)CCN2CCC(F)(F)F)c(C)cc1Nc1ccc(F)cc1.
What is the InChIKey of 4-[(3R)-3-[4-(4-fluoroanilino)-5-methanimidoyl-2-methylphenyl]-4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonylbenzonitrile?
The InChIKey is LQMFMOYKZGQWEA-UWDUHWGPSA-N. The full InChI is InChI=1S/C28H27F4N5O2S/c1-19-14-26(35-23-6-4-22(29)5-7-23)21(17-34)15-25(19)27-18-37(13-12-36(27)11-10-28(30,31)32)40(38,39)24-8-2-20(16-33)3-9-24/h2-9,14-15,17,27,34-35H,10-13,18H2,1H3/b34-17+/t27-/m0/s1.
What are the key properties of 4-[(3R)-3-[4-(4-fluoroanilino)-5-methanimidoyl-2-methylphenyl]-4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonylbenzonitrile?
4-[(3R)-3-[4-(4-fluoroanilino)-5-methanimidoyl-2-methylphenyl]-4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonylbenzonitrile has a molecular weight of 573.62 g/mol, XLogP of 5.75, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-[4-(4-fluoroanilino)-5-methanimidoyl-2-methylphenyl]-4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 168812916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).