N-[1-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]sulfonylpiperidin-4-yl]-4-[(2,4,6-trichlorobenzoyl)amino]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid

C30H31Cl3F3N7O7S — CID 155510782

IUPACN-[1-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]sulfonylpiperidin-4-yl]-4-[(2,4,6-trichlorobenzoyl)amino]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C/C=C/C(=O)Nc1cccc(S(=O)(=O)N2CCC(NC(=O)c3[nH]ncc3NC(=O)c3c(Cl)cc(Cl)cc3Cl)CC2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H30Cl3N7O5S.C2HF3O2/c1-37(2)10-4-7-24(39)33-19-5-3-6-20(15-19)44(42,43)38-11-8-18(9-12-38)34-28(41)26-23(16-32-36-26)35-27(40)25-21(30)13-17(29)14-22(25)31;3-2(4,5)1(6)7/h3-7,13-16,18H,8-12H2,1-2H3,(H,32,36)(H,33,39)(H,34,41)(H,35,40);(H,6,7)/b7-4+;
InChIKeyJLZMSUCYAFTGSY-KQGICBIGSA-N
MW797.04 g/mol
LogP4.89
Rot. Bonds10

About N-[1-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]sulfonylpiperidin-4-yl]-4-[(2,4,6-trichlorobenzoyl)amino]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid

N-[1-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]sulfonylpiperidin-4-yl]-4-[(2,4,6-trichlorobenzoyl)amino]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155510782) has the molecular formula C30H31Cl3F3N7O7S and a molecular weight of 797.04 g/mol. Its IUPAC name is N-[1-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]sulfonylpiperidin-4-yl]-4-[(2,4,6-trichlorobenzoyl)amino]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[1-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]sulfonylpiperidin-4-yl]-4-[(2,4,6-trichlorobenzoyl)amino]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155510782
Molecular FormulaC30H31Cl3F3N7O7S
Molecular Weight797.04 g/mol
Exact Mass795.10
IUPAC NameN-[1-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]sulfonylpiperidin-4-yl]-4-[(2,4,6-trichlorobenzoyl)amino]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C/C=C/C(=O)Nc1cccc(S(=O)(=O)N2CCC(NC(=O)c3[nH]ncc3NC(=O)c3c(Cl)cc(Cl)cc3Cl)CC2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H30Cl3N7O5S.C2HF3O2/c1-37(2)10-4-7-24(39)33-19-5-3-6-20(15-19)44(42,43)38-11-8-18(9-12-38)34-28(41)26-23(16-32-36-26)35-27(40)25-21(30)13-17(29)14-22(25)31;3-2(4,5)1(6)7/h3-7,13-16,18H,8-12H2,1-2H3,(H,32,36)(H,33,39)(H,34,41)(H,35,40);(H,6,7)/b7-4+;
InChIKeyJLZMSUCYAFTGSY-KQGICBIGSA-N
XLogP4.89
TPSA193.90 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500797.04
LogP ≤ 54.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]sulfonylpiperidin-4-yl]-4-[(2,4,6-trichlorobenzoyl)amino]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[1-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]sulfonylpiperidin-4-yl]-4-[(2,4,6-trichlorobenzoyl)amino]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid (CID 155510782) is N-[1-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]sulfonylpiperidin-4-yl]-4-[(2,4,6-trichlorobenzoyl)amino]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[1-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]sulfonylpiperidin-4-yl]-4-[(2,4,6-trichlorobenzoyl)amino]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[1-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]sulfonylpiperidin-4-yl]-4-[(2,4,6-trichlorobenzoyl)amino]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid is CN(C)C/C=C/C(=O)Nc1cccc(S(=O)(=O)N2CCC(NC(=O)c3[nH]ncc3NC(=O)c3c(Cl)cc(Cl)cc3Cl)CC2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[1-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]sulfonylpiperidin-4-yl]-4-[(2,4,6-trichlorobenzoyl)amino]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is JLZMSUCYAFTGSY-KQGICBIGSA-N. The full InChI is InChI=1S/C28H30Cl3N7O5S.C2HF3O2/c1-37(2)10-4-7-24(39)33-19-5-3-6-20(15-19)44(42,43)38-11-8-18(9-12-38)34-28(41)26-23(16-32-36-26)35-27(40)25-21(30)13-17(29)14-22(25)31;3-2(4,5)1(6)7/h3-7,13-16,18H,8-12H2,1-2H3,(H,32,36)(H,33,39)(H,34,41)(H,35,40);(H,6,7)/b7-4+;.
What are the key properties of N-[1-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]sulfonylpiperidin-4-yl]-4-[(2,4,6-trichlorobenzoyl)amino]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid?
N-[1-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]sulfonylpiperidin-4-yl]-4-[(2,4,6-trichlorobenzoyl)amino]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 797.04 g/mol, XLogP of 4.89, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]sulfonylpiperidin-4-yl]-4-[(2,4,6-trichlorobenzoyl)amino]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155510782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).