4-(2-chlorophenyl)-N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]piperazine-1-carboxamide

C22H20Cl2F3N5O — CID 56836913

IUPAC4-(2-chlorophenyl)-N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]piperazine-1-carboxamide
SMILESO=C(NCc1cc(C(F)(F)F)nn1-c1cccc(Cl)c1)N1CCN(c2ccccc2Cl)CC1
InChIInChI=1S/C22H20Cl2F3N5O/c23-15-4-3-5-16(12-15)32-17(13-20(29-32)22(25,26)27)14-28-21(33)31-10-8-30(9-11-31)19-7-2-1-6-18(19)24/h1-7,12-13H,8-11,14H2,(H,28,33)
InChIKeyQCKCCGYBMGAFHF-UHFFFAOYSA-N
MW498.34 g/mol
LogP5.23
Rot. Bonds4

About 4-(2-chlorophenyl)-N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]piperazine-1-carboxamide

4-(2-chlorophenyl)-N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]piperazine-1-carboxamide (PubChem CID 56836913) has the molecular formula C22H20Cl2F3N5O and a molecular weight of 498.34 g/mol. Its IUPAC name is 4-(2-chlorophenyl)-N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(2-chlorophenyl)-N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]piperazine-1-carboxamide
PubChem CID56836913
Molecular FormulaC22H20Cl2F3N5O
Molecular Weight498.34 g/mol
Exact Mass497.10
IUPAC Name4-(2-chlorophenyl)-N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]piperazine-1-carboxamide
SMILESO=C(NCc1cc(C(F)(F)F)nn1-c1cccc(Cl)c1)N1CCN(c2ccccc2Cl)CC1
InChIInChI=1S/C22H20Cl2F3N5O/c23-15-4-3-5-16(12-15)32-17(13-20(29-32)22(25,26)27)14-28-21(33)31-10-8-30(9-11-31)19-7-2-1-6-18(19)24/h1-7,12-13H,8-11,14H2,(H,28,33)
InChIKeyQCKCCGYBMGAFHF-UHFFFAOYSA-N
XLogP5.23
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.34
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenyl)-N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]piperazine-1-carboxamide?
The IUPAC name of 4-(2-chlorophenyl)-N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]piperazine-1-carboxamide (CID 56836913) is 4-(2-chlorophenyl)-N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-(2-chlorophenyl)-N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]piperazine-1-carboxamide?
The canonical SMILES for 4-(2-chlorophenyl)-N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]piperazine-1-carboxamide is O=C(NCc1cc(C(F)(F)F)nn1-c1cccc(Cl)c1)N1CCN(c2ccccc2Cl)CC1.
What is the InChIKey of 4-(2-chlorophenyl)-N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]piperazine-1-carboxamide?
The InChIKey is QCKCCGYBMGAFHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2F3N5O/c23-15-4-3-5-16(12-15)32-17(13-20(29-32)22(25,26)27)14-28-21(33)31-10-8-30(9-11-31)19-7-2-1-6-18(19)24/h1-7,12-13H,8-11,14H2,(H,28,33).
What are the key properties of 4-(2-chlorophenyl)-N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]piperazine-1-carboxamide?
4-(2-chlorophenyl)-N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]piperazine-1-carboxamide has a molecular weight of 498.34 g/mol, XLogP of 5.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)-N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]piperazine-1-carboxamide is sourced from PubChem (CID 56836913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).