2-chloro-N-[4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide

C20H22Cl2F3N3O — CID 53357662

IUPAC2-chloro-N-[4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
SMILESCc1nn(CC2CCC(NC(=O)c3cc(C(F)(F)F)ccc3Cl)CC2)c(C)c1Cl
InChIInChI=1S/C20H22Cl2F3N3O/c1-11-18(22)12(2)28(27-11)10-13-3-6-15(7-4-13)26-19(29)16-9-14(20(23,24)25)5-8-17(16)21/h5,8-9,13,15H,3-4,6-7,10H2,1-2H3,(H,26,29)
InChIKeyQJLODLOESBNNPM-UHFFFAOYSA-N
MW448.32 g/mol
LogP5.81
Rot. Bonds4

About 2-chloro-N-[4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide

2-chloro-N-[4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide (PubChem CID 53357662) 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]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-chloro-N-[4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
PubChem CID53357662
Molecular FormulaC20H22Cl2F3N3O
Molecular Weight448.32 g/mol
Exact Mass447.11
IUPAC Name2-chloro-N-[4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
SMILESCc1nn(CC2CCC(NC(=O)c3cc(C(F)(F)F)ccc3Cl)CC2)c(C)c1Cl
InChIInChI=1S/C20H22Cl2F3N3O/c1-11-18(22)12(2)28(27-11)10-13-3-6-15(7-4-13)26-19(29)16-9-14(20(23,24)25)5-8-17(16)21/h5,8-9,13,15H,3-4,6-7,10H2,1-2H3,(H,26,29)
InChIKeyQJLODLOESBNNPM-UHFFFAOYSA-N
XLogP5.81
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 ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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]-5-(trifluoromethyl)benzamide?
The IUPAC name of 2-chloro-N-[4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide (CID 53357662) is 2-chloro-N-[4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-chloro-N-[4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 2-chloro-N-[4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide is Cc1nn(CC2CCC(NC(=O)c3cc(C(F)(F)F)ccc3Cl)CC2)c(C)c1Cl.
What is the InChIKey of 2-chloro-N-[4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide?
The InChIKey is QJLODLOESBNNPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl2F3N3O/c1-11-18(22)12(2)28(27-11)10-13-3-6-15(7-4-13)26-19(29)16-9-14(20(23,24)25)5-8-17(16)21/h5,8-9,13,15H,3-4,6-7,10H2,1-2H3,(H,26,29).
What are the key properties of 2-chloro-N-[4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide?
2-chloro-N-[4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide has a molecular weight of 448.32 g/mol, XLogP of 5.81, 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]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 53357662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).