dichloromethane;4-[(3E,5E)-4-oxo-3,5-bis[[4-(trifluoromethyl)phenyl]methylidene]piperidin-1-yl]sulfonylbenzonitrile

C29H20Cl2F6N2O3S — CID 139062763

IUPACdichloromethane;4-[(3E,5E)-4-oxo-3,5-bis[[4-(trifluoromethyl)phenyl]methylidene]piperidin-1-yl]sulfonylbenzonitrile
SMILESClCCl.N#Cc1ccc(S(=O)(=O)N2C/C(=C\c3ccc(C(F)(F)F)cc3)C(=O)/C(=C/c3ccc(C(F)(F)F)cc3)C2)cc1
InChIInChI=1S/C28H18F6N2O3S.CH2Cl2/c29-27(30,31)23-7-1-18(2-8-23)13-21-16-36(40(38,39)25-11-5-20(15-35)6-12-25)17-22(26(21)37)14-19-3-9-24(10-4-19)28(32,33)34;2-1-3/h1-14H,16-17H2;1H2/b21-13+,22-14+;
InChIKeyMFFKLHAJXKVODH-JKBLJYNNSA-N
MW661.45 g/mol
LogP7.76
Rot. Bonds4

About dichloromethane;4-[(3E,5E)-4-oxo-3,5-bis[[4-(trifluoromethyl)phenyl]methylidene]piperidin-1-yl]sulfonylbenzonitrile

dichloromethane;4-[(3E,5E)-4-oxo-3,5-bis[[4-(trifluoromethyl)phenyl]methylidene]piperidin-1-yl]sulfonylbenzonitrile (PubChem CID 139062763) has the molecular formula C29H20Cl2F6N2O3S and a molecular weight of 661.45 g/mol. Its IUPAC name is dichloromethane;4-[(3E,5E)-4-oxo-3,5-bis[[4-(trifluoromethyl)phenyl]methylidene]piperidin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Namedichloromethane;4-[(3E,5E)-4-oxo-3,5-bis[[4-(trifluoromethyl)phenyl]methylidene]piperidin-1-yl]sulfonylbenzonitrile
PubChem CID139062763
Molecular FormulaC29H20Cl2F6N2O3S
Molecular Weight661.45 g/mol
Exact Mass660.05
IUPAC Namedichloromethane;4-[(3E,5E)-4-oxo-3,5-bis[[4-(trifluoromethyl)phenyl]methylidene]piperidin-1-yl]sulfonylbenzonitrile
SMILESClCCl.N#Cc1ccc(S(=O)(=O)N2C/C(=C\c3ccc(C(F)(F)F)cc3)C(=O)/C(=C/c3ccc(C(F)(F)F)cc3)C2)cc1
InChIInChI=1S/C28H18F6N2O3S.CH2Cl2/c29-27(30,31)23-7-1-18(2-8-23)13-21-16-36(40(38,39)25-11-5-20(15-35)6-12-25)17-22(26(21)37)14-19-3-9-24(10-4-19)28(32,33)34;2-1-3/h1-14H,16-17H2;1H2/b21-13+,22-14+;
InChIKeyMFFKLHAJXKVODH-JKBLJYNNSA-N
XLogP7.76
TPSA78.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.45
LogP ≤ 57.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dichloromethane;4-[(3E,5E)-4-oxo-3,5-bis[[4-(trifluoromethyl)phenyl]methylidene]piperidin-1-yl]sulfonylbenzonitrile?
The IUPAC name of dichloromethane;4-[(3E,5E)-4-oxo-3,5-bis[[4-(trifluoromethyl)phenyl]methylidene]piperidin-1-yl]sulfonylbenzonitrile (CID 139062763) is dichloromethane;4-[(3E,5E)-4-oxo-3,5-bis[[4-(trifluoromethyl)phenyl]methylidene]piperidin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for dichloromethane;4-[(3E,5E)-4-oxo-3,5-bis[[4-(trifluoromethyl)phenyl]methylidene]piperidin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for dichloromethane;4-[(3E,5E)-4-oxo-3,5-bis[[4-(trifluoromethyl)phenyl]methylidene]piperidin-1-yl]sulfonylbenzonitrile is ClCCl.N#Cc1ccc(S(=O)(=O)N2C/C(=C\c3ccc(C(F)(F)F)cc3)C(=O)/C(=C/c3ccc(C(F)(F)F)cc3)C2)cc1.
What is the InChIKey of dichloromethane;4-[(3E,5E)-4-oxo-3,5-bis[[4-(trifluoromethyl)phenyl]methylidene]piperidin-1-yl]sulfonylbenzonitrile?
The InChIKey is MFFKLHAJXKVODH-JKBLJYNNSA-N. The full InChI is InChI=1S/C28H18F6N2O3S.CH2Cl2/c29-27(30,31)23-7-1-18(2-8-23)13-21-16-36(40(38,39)25-11-5-20(15-35)6-12-25)17-22(26(21)37)14-19-3-9-24(10-4-19)28(32,33)34;2-1-3/h1-14H,16-17H2;1H2/b21-13+,22-14+;.
What are the key properties of dichloromethane;4-[(3E,5E)-4-oxo-3,5-bis[[4-(trifluoromethyl)phenyl]methylidene]piperidin-1-yl]sulfonylbenzonitrile?
dichloromethane;4-[(3E,5E)-4-oxo-3,5-bis[[4-(trifluoromethyl)phenyl]methylidene]piperidin-1-yl]sulfonylbenzonitrile has a molecular weight of 661.45 g/mol, XLogP of 7.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dichloromethane;4-[(3E,5E)-4-oxo-3,5-bis[[4-(trifluoromethyl)phenyl]methylidene]piperidin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 139062763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).