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

C28H29Cl2F3N6O5 — CID 155532085

IUPAC4-[(2,6-dichlorobenzoyl)amino]-N-[1-[[3-(propanoylamino)phenyl]methyl]piperidin-4-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCC(=O)Nc1cccc(CN2CCC(NC(=O)c3[nH]ncc3NC(=O)c3c(Cl)cccc3Cl)CC2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H28Cl2N6O3.C2HF3O2/c1-2-22(35)30-18-6-3-5-16(13-18)15-34-11-9-17(10-12-34)31-26(37)24-21(14-29-33-24)32-25(36)23-19(27)7-4-8-20(23)28;3-2(4,5)1(6)7/h3-8,13-14,17H,2,9-12,15H2,1H3,(H,29,33)(H,30,35)(H,31,37)(H,32,36);(H,6,7)
InChIKeyXQPWCQUMNDFXMA-UHFFFAOYSA-N
MW657.48 g/mol
LogP5.34
Rot. Bonds8

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

4-[(2,6-dichlorobenzoyl)amino]-N-[1-[[3-(propanoylamino)phenyl]methyl]piperidin-4-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155532085) has the molecular formula C28H29Cl2F3N6O5 and a molecular weight of 657.48 g/mol. Its IUPAC name is 4-[(2,6-dichlorobenzoyl)amino]-N-[1-[[3-(propanoylamino)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-(propanoylamino)phenyl]methyl]piperidin-4-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155532085
Molecular FormulaC28H29Cl2F3N6O5
Molecular Weight657.48 g/mol
Exact Mass656.15
IUPAC Name4-[(2,6-dichlorobenzoyl)amino]-N-[1-[[3-(propanoylamino)phenyl]methyl]piperidin-4-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCC(=O)Nc1cccc(CN2CCC(NC(=O)c3[nH]ncc3NC(=O)c3c(Cl)cccc3Cl)CC2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H28Cl2N6O3.C2HF3O2/c1-2-22(35)30-18-6-3-5-16(13-18)15-34-11-9-17(10-12-34)31-26(37)24-21(14-29-33-24)32-25(36)23-19(27)7-4-8-20(23)28;3-2(4,5)1(6)7/h3-8,13-14,17H,2,9-12,15H2,1H3,(H,29,33)(H,30,35)(H,31,37)(H,32,36);(H,6,7)
InChIKeyXQPWCQUMNDFXMA-UHFFFAOYSA-N
XLogP5.34
TPSA156.52 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.48
LogP ≤ 55.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-dichlorobenzoyl)amino]-N-[1-[[3-(propanoylamino)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-(propanoylamino)phenyl]methyl]piperidin-4-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid (CID 155532085) is 4-[(2,6-dichlorobenzoyl)amino]-N-[1-[[3-(propanoylamino)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-(propanoylamino)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-(propanoylamino)phenyl]methyl]piperidin-4-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid is CCC(=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-(propanoylamino)phenyl]methyl]piperidin-4-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is XQPWCQUMNDFXMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28Cl2N6O3.C2HF3O2/c1-2-22(35)30-18-6-3-5-16(13-18)15-34-11-9-17(10-12-34)31-26(37)24-21(14-29-33-24)32-25(36)23-19(27)7-4-8-20(23)28;3-2(4,5)1(6)7/h3-8,13-14,17H,2,9-12,15H2,1H3,(H,29,33)(H,30,35)(H,31,37)(H,32,36);(H,6,7).
What are the key properties of 4-[(2,6-dichlorobenzoyl)amino]-N-[1-[[3-(propanoylamino)phenyl]methyl]piperidin-4-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid?
4-[(2,6-dichlorobenzoyl)amino]-N-[1-[[3-(propanoylamino)phenyl]methyl]piperidin-4-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 657.48 g/mol, XLogP of 5.34, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,6-dichlorobenzoyl)amino]-N-[1-[[3-(propanoylamino)phenyl]methyl]piperidin-4-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155532085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).