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

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

4-[(2,6-dichlorobenzoyl)amino]-N-[(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155559719) has the molecular formula C24H27Cl2F3N6O5 and a molecular weight of 607.42 g/mol. Its IUPAC name is 4-[(2,6-dichlorobenzoyl)amino]-N-[(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name	4-[(2,6-dichlorobenzoyl)amino]-N-[(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID	155559719
Molecular Formula	C24H27Cl2F3N6O5
Molecular Weight	607.42 g/mol
Exact Mass	606.14
IUPAC Name	4-[(2,6-dichlorobenzoyl)amino]-N-[(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid
SMILES	CN(C)C/C=C/C(=O)N1CCC[C@H](NC(=O)c2[nH]ncc2NC(=O)c2c(Cl)cccc2Cl)C1.O=C(O)C(F)(F)F
InChI	InChI=1S/C22H26Cl2N6O3.C2HF3O2/c1-29(2)10-5-9-18(31)30-11-4-6-14(13-30)26-22(33)20-17(12-25-28-20)27-21(32)19-15(23)7-3-8-16(19)24;3-2(4,5)1(6)7/h3,5,7-9,12,14H,4,6,10-11,13H2,1-2H3,(H,25,28)(H,26,33)(H,27,32);(H,6,7)/b9-5+;/t14-;/m0./s1
InChIKey	VJWMLJWYOQDSSD-ALLMOVDISA-N
XLogP	3.44
TPSA	147.73 Å²
H-Bond Donors	4
H-Bond Acceptors	6
Rotatable Bonds	7
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.42
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-dichlorobenzoyl)amino]-N-[(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 4-[(2,6-dichlorobenzoyl)amino]-N-[(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid (CID 155559719) is 4-[(2,6-dichlorobenzoyl)amino]-N-[(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 4-[(2,6-dichlorobenzoyl)amino]-N-[(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 4-[(2,6-dichlorobenzoyl)amino]-N-[(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid is CN(C)C/C=C/C(=O)N1CCC[C@H](NC(=O)c2[nH]ncc2NC(=O)c2c(Cl)cccc2Cl)C1.O=C(O)C(F)(F)F.

What is the InChIKey of 4-[(2,6-dichlorobenzoyl)amino]-N-[(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is VJWMLJWYOQDSSD-ALLMOVDISA-N. The full InChI is InChI=1S/C22H26Cl2N6O3.C2HF3O2/c1-29(2)10-5-9-18(31)30-11-4-6-14(13-30)26-22(33)20-17(12-25-28-20)27-21(32)19-15(23)7-3-8-16(19)24;3-2(4,5)1(6)7/h3,5,7-9,12,14H,4,6,10-11,13H2,1-2H3,(H,25,28)(H,26,33)(H,27,32);(H,6,7)/b9-5+;/t14-;/m0./s1.

What are the key properties of 4-[(2,6-dichlorobenzoyl)amino]-N-[(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid?

4-[(2,6-dichlorobenzoyl)amino]-N-[(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 607.42 g/mol, XLogP of 3.44, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2,6-dichlorobenzoyl)amino]-N-[(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155559719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).