5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]pyrazole-3-carboxamide

C24H20Cl3F3N4O2 — CID 127027049

IUPAC5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]pyrazole-3-carboxamide
SMILESCc1c(C(=O)NC2CCN(C(=O)C(F)(F)F)CC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C24H20Cl3F3N4O2/c1-13-20(22(35)31-17-8-10-33(11-9-17)23(36)24(28,29)30)32-34(19-7-6-16(26)12-18(19)27)21(13)14-2-4-15(25)5-3-14/h2-7,12,17H,8-11H2,1H3,(H,31,35)
InChIKeyDLOWJWOKMXVBPB-UHFFFAOYSA-N
MW559.80 g/mol
LogP6.09
Rot. Bonds4

About 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]pyrazole-3-carboxamide

5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]pyrazole-3-carboxamide (PubChem CID 127027049) has the molecular formula C24H20Cl3F3N4O2 and a molecular weight of 559.80 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]pyrazole-3-carboxamide
PubChem CID127027049
Molecular FormulaC24H20Cl3F3N4O2
Molecular Weight559.80 g/mol
Exact Mass558.06
IUPAC Name5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]pyrazole-3-carboxamide
SMILESCc1c(C(=O)NC2CCN(C(=O)C(F)(F)F)CC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C24H20Cl3F3N4O2/c1-13-20(22(35)31-17-8-10-33(11-9-17)23(36)24(28,29)30)32-34(19-7-6-16(26)12-18(19)27)21(13)14-2-4-15(25)5-3-14/h2-7,12,17H,8-11H2,1H3,(H,31,35)
InChIKeyDLOWJWOKMXVBPB-UHFFFAOYSA-N
XLogP6.09
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.80
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]pyrazole-3-carboxamide?
The IUPAC name of 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]pyrazole-3-carboxamide (CID 127027049) is 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]pyrazole-3-carboxamide.
What is the SMILES notation for 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]pyrazole-3-carboxamide?
The canonical SMILES for 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]pyrazole-3-carboxamide is Cc1c(C(=O)NC2CCN(C(=O)C(F)(F)F)CC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1.
What is the InChIKey of 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]pyrazole-3-carboxamide?
The InChIKey is DLOWJWOKMXVBPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20Cl3F3N4O2/c1-13-20(22(35)31-17-8-10-33(11-9-17)23(36)24(28,29)30)32-34(19-7-6-16(26)12-18(19)27)21(13)14-2-4-15(25)5-3-14/h2-7,12,17H,8-11H2,1H3,(H,31,35).
What are the key properties of 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]pyrazole-3-carboxamide?
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]pyrazole-3-carboxamide has a molecular weight of 559.80 g/mol, XLogP of 6.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]pyrazole-3-carboxamide is sourced from PubChem (CID 127027049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).