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

C31H34Cl2F3N7O5 — CID 155548018

IUPAC4-[(2,6-dichlorobenzoyl)amino]-N-[1-[[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]methyl]piperidin-4-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C/C=C/C(=O)Nc1cccc(CN2CCC(NC(=O)c3[nH]ncc3NC(=O)c3c(Cl)cccc3Cl)CC2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C29H33Cl2N7O3.C2HF3O2/c1-37(2)13-5-10-25(39)33-21-7-3-6-19(16-21)18-38-14-11-20(12-15-38)34-29(41)27-24(17-32-36-27)35-28(40)26-22(30)8-4-9-23(26)31;3-2(4,5)1(6)7/h3-10,16-17,20H,11-15,18H2,1-2H3,(H,32,36)(H,33,39)(H,34,41)(H,35,40);(H,6,7)/b10-5+;
InChIKeyYGYRFKPADNOZGF-OAZHBLANSA-N
MW712.56 g/mol
LogP5.05
Rot. Bonds10

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

4-[(2,6-dichlorobenzoyl)amino]-N-[1-[[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]methyl]piperidin-4-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155548018) has the molecular formula C31H34Cl2F3N7O5 and a molecular weight of 712.56 g/mol. Its IUPAC name is 4-[(2,6-dichlorobenzoyl)amino]-N-[1-[[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]methyl]piperidin-4-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[(2,6-dichlorobenzoyl)amino]-N-[1-[[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]methyl]piperidin-4-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155548018
Molecular FormulaC31H34Cl2F3N7O5
Molecular Weight712.56 g/mol
Exact Mass711.20
IUPAC Name4-[(2,6-dichlorobenzoyl)amino]-N-[1-[[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]methyl]piperidin-4-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C/C=C/C(=O)Nc1cccc(CN2CCC(NC(=O)c3[nH]ncc3NC(=O)c3c(Cl)cccc3Cl)CC2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C29H33Cl2N7O3.C2HF3O2/c1-37(2)13-5-10-25(39)33-21-7-3-6-19(16-21)18-38-14-11-20(12-15-38)34-29(41)27-24(17-32-36-27)35-28(40)26-22(30)8-4-9-23(26)31;3-2(4,5)1(6)7/h3-10,16-17,20H,11-15,18H2,1-2H3,(H,32,36)(H,33,39)(H,34,41)(H,35,40);(H,6,7)/b10-5+;
InChIKeyYGYRFKPADNOZGF-OAZHBLANSA-N
XLogP5.05
TPSA159.76 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.56
LogP ≤ 55.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[(2,6-dichlorobenzoyl)amino]-N-[1-[[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]methyl]piperidin-4-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-dichlorobenzoyl)amino]-N-[1-[[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]methyl]piperidin-4-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[(2,6-dichlorobenzoyl)amino]-N-[1-[[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]methyl]piperidin-4-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid (CID 155548018) is 4-[(2,6-dichlorobenzoyl)amino]-N-[1-[[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]methyl]piperidin-4-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[(2,6-dichlorobenzoyl)amino]-N-[1-[[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]methyl]piperidin-4-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[(2,6-dichlorobenzoyl)amino]-N-[1-[[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]methyl]piperidin-4-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid is CN(C)C/C=C/C(=O)Nc1cccc(CN2CCC(NC(=O)c3[nH]ncc3NC(=O)c3c(Cl)cccc3Cl)CC2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[(2,6-dichlorobenzoyl)amino]-N-[1-[[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]methyl]piperidin-4-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is YGYRFKPADNOZGF-OAZHBLANSA-N. The full InChI is InChI=1S/C29H33Cl2N7O3.C2HF3O2/c1-37(2)13-5-10-25(39)33-21-7-3-6-19(16-21)18-38-14-11-20(12-15-38)34-29(41)27-24(17-32-36-27)35-28(40)26-22(30)8-4-9-23(26)31;3-2(4,5)1(6)7/h3-10,16-17,20H,11-15,18H2,1-2H3,(H,32,36)(H,33,39)(H,34,41)(H,35,40);(H,6,7)/b10-5+;.
What are the key properties of 4-[(2,6-dichlorobenzoyl)amino]-N-[1-[[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]methyl]piperidin-4-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid?
4-[(2,6-dichlorobenzoyl)amino]-N-[1-[[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]methyl]piperidin-4-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 712.56 g/mol, XLogP of 5.05, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,6-dichlorobenzoyl)amino]-N-[1-[[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]methyl]piperidin-4-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155548018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).