2-chloro-N-[4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]cyclohexyl]-3,4,6-trifluoro-5-methylbenzamide

C20H22Cl2F3N3O — CID 87301429

IUPAC2-chloro-N-[4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]cyclohexyl]-3,4,6-trifluoro-5-methylbenzamide
SMILESCc1nn(CC2CCC(NC(=O)c3c(F)c(C)c(F)c(F)c3Cl)CC2)c(C)c1Cl
InChIInChI=1S/C20H22Cl2F3N3O/c1-9-17(23)14(16(22)19(25)18(9)24)20(29)26-13-6-4-12(5-7-13)8-28-11(3)15(21)10(2)27-28/h12-13H,4-8H2,1-3H3,(H,26,29)
InChIKeyACOINRFKRAQEAR-UHFFFAOYSA-N
MW448.32 g/mol
LogP5.52
Rot. Bonds4

About 2-chloro-N-[4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]cyclohexyl]-3,4,6-trifluoro-5-methylbenzamide

2-chloro-N-[4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]cyclohexyl]-3,4,6-trifluoro-5-methylbenzamide (PubChem CID 87301429) has the molecular formula C20H22Cl2F3N3O and a molecular weight of 448.32 g/mol. Its IUPAC name is 2-chloro-N-[4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]cyclohexyl]-3,4,6-trifluoro-5-methylbenzamide.

Molecular Properties

Compound Name2-chloro-N-[4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]cyclohexyl]-3,4,6-trifluoro-5-methylbenzamide
PubChem CID87301429
Molecular FormulaC20H22Cl2F3N3O
Molecular Weight448.32 g/mol
Exact Mass447.11
IUPAC Name2-chloro-N-[4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]cyclohexyl]-3,4,6-trifluoro-5-methylbenzamide
SMILESCc1nn(CC2CCC(NC(=O)c3c(F)c(C)c(F)c(F)c3Cl)CC2)c(C)c1Cl
InChIInChI=1S/C20H22Cl2F3N3O/c1-9-17(23)14(16(22)19(25)18(9)24)20(29)26-13-6-4-12(5-7-13)8-28-11(3)15(21)10(2)27-28/h12-13H,4-8H2,1-3H3,(H,26,29)
InChIKeyACOINRFKRAQEAR-UHFFFAOYSA-N
XLogP5.52
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.32
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]cyclohexyl]-3,4,6-trifluoro-5-methylbenzamide?
The IUPAC name of 2-chloro-N-[4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]cyclohexyl]-3,4,6-trifluoro-5-methylbenzamide (CID 87301429) is 2-chloro-N-[4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]cyclohexyl]-3,4,6-trifluoro-5-methylbenzamide.
What is the SMILES notation for 2-chloro-N-[4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]cyclohexyl]-3,4,6-trifluoro-5-methylbenzamide?
The canonical SMILES for 2-chloro-N-[4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]cyclohexyl]-3,4,6-trifluoro-5-methylbenzamide is Cc1nn(CC2CCC(NC(=O)c3c(F)c(C)c(F)c(F)c3Cl)CC2)c(C)c1Cl.
What is the InChIKey of 2-chloro-N-[4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]cyclohexyl]-3,4,6-trifluoro-5-methylbenzamide?
The InChIKey is ACOINRFKRAQEAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl2F3N3O/c1-9-17(23)14(16(22)19(25)18(9)24)20(29)26-13-6-4-12(5-7-13)8-28-11(3)15(21)10(2)27-28/h12-13H,4-8H2,1-3H3,(H,26,29).
What are the key properties of 2-chloro-N-[4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]cyclohexyl]-3,4,6-trifluoro-5-methylbenzamide?
2-chloro-N-[4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]cyclohexyl]-3,4,6-trifluoro-5-methylbenzamide has a molecular weight of 448.32 g/mol, XLogP of 5.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]cyclohexyl]-3,4,6-trifluoro-5-methylbenzamide is sourced from PubChem (CID 87301429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).