4-[(2,6-dichlorobenzoyl)amino]-N-[1-[4-(prop-2-enoylamino)benzoyl]piperidin-4-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid

C28H25Cl2F3N6O6 — CID 155517209

IUPAC4-[(2,6-dichlorobenzoyl)amino]-N-[1-[4-(prop-2-enoylamino)benzoyl]piperidin-4-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESC=CC(=O)Nc1ccc(C(=O)N2CCC(NC(=O)c3[nH]ncc3NC(=O)c3c(Cl)cccc3Cl)CC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H24Cl2N6O4.C2HF3O2/c1-2-21(35)30-16-8-6-15(7-9-16)26(38)34-12-10-17(11-13-34)31-25(37)23-20(14-29-33-23)32-24(36)22-18(27)4-3-5-19(22)28;3-2(4,5)1(6)7/h2-9,14,17H,1,10-13H2,(H,29,33)(H,30,35)(H,31,37)(H,32,36);(H,6,7)
InChIKeyCFTLGHSCTZLUPN-UHFFFAOYSA-N
MW669.44 g/mol
LogP4.76
Rot. Bonds7

About 4-[(2,6-dichlorobenzoyl)amino]-N-[1-[4-(prop-2-enoylamino)benzoyl]piperidin-4-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid

4-[(2,6-dichlorobenzoyl)amino]-N-[1-[4-(prop-2-enoylamino)benzoyl]piperidin-4-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155517209) has the molecular formula C28H25Cl2F3N6O6 and a molecular weight of 669.44 g/mol. Its IUPAC name is 4-[(2,6-dichlorobenzoyl)amino]-N-[1-[4-(prop-2-enoylamino)benzoyl]piperidin-4-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[(2,6-dichlorobenzoyl)amino]-N-[1-[4-(prop-2-enoylamino)benzoyl]piperidin-4-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155517209
Molecular FormulaC28H25Cl2F3N6O6
Molecular Weight669.44 g/mol
Exact Mass668.12
IUPAC Name4-[(2,6-dichlorobenzoyl)amino]-N-[1-[4-(prop-2-enoylamino)benzoyl]piperidin-4-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESC=CC(=O)Nc1ccc(C(=O)N2CCC(NC(=O)c3[nH]ncc3NC(=O)c3c(Cl)cccc3Cl)CC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H24Cl2N6O4.C2HF3O2/c1-2-21(35)30-16-8-6-15(7-9-16)26(38)34-12-10-17(11-13-34)31-25(37)23-20(14-29-33-23)32-24(36)22-18(27)4-3-5-19(22)28;3-2(4,5)1(6)7/h2-9,14,17H,1,10-13H2,(H,29,33)(H,30,35)(H,31,37)(H,32,36);(H,6,7)
InChIKeyCFTLGHSCTZLUPN-UHFFFAOYSA-N
XLogP4.76
TPSA173.59 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500669.44
LogP ≤ 54.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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 4-[(2,6-dichlorobenzoyl)amino]-N-[1-[4-(prop-2-enoylamino)benzoyl]piperidin-4-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[(2,6-dichlorobenzoyl)amino]-N-[1-[4-(prop-2-enoylamino)benzoyl]piperidin-4-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid (CID 155517209) is 4-[(2,6-dichlorobenzoyl)amino]-N-[1-[4-(prop-2-enoylamino)benzoyl]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-[4-(prop-2-enoylamino)benzoyl]piperidin-4-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[(2,6-dichlorobenzoyl)amino]-N-[1-[4-(prop-2-enoylamino)benzoyl]piperidin-4-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid is C=CC(=O)Nc1ccc(C(=O)N2CCC(NC(=O)c3[nH]ncc3NC(=O)c3c(Cl)cccc3Cl)CC2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[(2,6-dichlorobenzoyl)amino]-N-[1-[4-(prop-2-enoylamino)benzoyl]piperidin-4-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is CFTLGHSCTZLUPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24Cl2N6O4.C2HF3O2/c1-2-21(35)30-16-8-6-15(7-9-16)26(38)34-12-10-17(11-13-34)31-25(37)23-20(14-29-33-23)32-24(36)22-18(27)4-3-5-19(22)28;3-2(4,5)1(6)7/h2-9,14,17H,1,10-13H2,(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-[4-(prop-2-enoylamino)benzoyl]piperidin-4-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid?
4-[(2,6-dichlorobenzoyl)amino]-N-[1-[4-(prop-2-enoylamino)benzoyl]piperidin-4-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 669.44 g/mol, XLogP of 4.76, 7 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-[4-(prop-2-enoylamino)benzoyl]piperidin-4-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155517209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).