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

C21H25ClF3N3O — CID 58317390

IUPAC2-chloro-5-(trifluoromethyl)-N-[4-[(3,4,5-trimethylpyrazol-1-yl)methyl]cyclohexyl]benzamide
SMILESCc1nn(CC2CCC(NC(=O)c3cc(C(F)(F)F)ccc3Cl)CC2)c(C)c1C
InChIInChI=1S/C21H25ClF3N3O/c1-12-13(2)27-28(14(12)3)11-15-4-7-17(8-5-15)26-20(29)18-10-16(21(23,24)25)6-9-19(18)22/h6,9-10,15,17H,4-5,7-8,11H2,1-3H3,(H,26,29)
InChIKeyCWCYNBYBTACELK-UHFFFAOYSA-N
MW427.90 g/mol
LogP5.47
Rot. Bonds4

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

2-chloro-5-(trifluoromethyl)-N-[4-[(3,4,5-trimethylpyrazol-1-yl)methyl]cyclohexyl]benzamide (PubChem CID 58317390) has the molecular formula C21H25ClF3N3O and a molecular weight of 427.90 g/mol. Its IUPAC name is 2-chloro-5-(trifluoromethyl)-N-[4-[(3,4,5-trimethylpyrazol-1-yl)methyl]cyclohexyl]benzamide.

Molecular Properties

Compound Name2-chloro-5-(trifluoromethyl)-N-[4-[(3,4,5-trimethylpyrazol-1-yl)methyl]cyclohexyl]benzamide
PubChem CID58317390
Molecular FormulaC21H25ClF3N3O
Molecular Weight427.90 g/mol
Exact Mass427.16
IUPAC Name2-chloro-5-(trifluoromethyl)-N-[4-[(3,4,5-trimethylpyrazol-1-yl)methyl]cyclohexyl]benzamide
SMILESCc1nn(CC2CCC(NC(=O)c3cc(C(F)(F)F)ccc3Cl)CC2)c(C)c1C
InChIInChI=1S/C21H25ClF3N3O/c1-12-13(2)27-28(14(12)3)11-15-4-7-17(8-5-15)26-20(29)18-10-16(21(23,24)25)6-9-19(18)22/h6,9-10,15,17H,4-5,7-8,11H2,1-3H3,(H,26,29)
InChIKeyCWCYNBYBTACELK-UHFFFAOYSA-N
XLogP5.47
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.90
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(trifluoromethyl)-N-[4-[(3,4,5-trimethylpyrazol-1-yl)methyl]cyclohexyl]benzamide?
The IUPAC name of 2-chloro-5-(trifluoromethyl)-N-[4-[(3,4,5-trimethylpyrazol-1-yl)methyl]cyclohexyl]benzamide (CID 58317390) is 2-chloro-5-(trifluoromethyl)-N-[4-[(3,4,5-trimethylpyrazol-1-yl)methyl]cyclohexyl]benzamide.
What is the SMILES notation for 2-chloro-5-(trifluoromethyl)-N-[4-[(3,4,5-trimethylpyrazol-1-yl)methyl]cyclohexyl]benzamide?
The canonical SMILES for 2-chloro-5-(trifluoromethyl)-N-[4-[(3,4,5-trimethylpyrazol-1-yl)methyl]cyclohexyl]benzamide is Cc1nn(CC2CCC(NC(=O)c3cc(C(F)(F)F)ccc3Cl)CC2)c(C)c1C.
What is the InChIKey of 2-chloro-5-(trifluoromethyl)-N-[4-[(3,4,5-trimethylpyrazol-1-yl)methyl]cyclohexyl]benzamide?
The InChIKey is CWCYNBYBTACELK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClF3N3O/c1-12-13(2)27-28(14(12)3)11-15-4-7-17(8-5-15)26-20(29)18-10-16(21(23,24)25)6-9-19(18)22/h6,9-10,15,17H,4-5,7-8,11H2,1-3H3,(H,26,29).
What are the key properties of 2-chloro-5-(trifluoromethyl)-N-[4-[(3,4,5-trimethylpyrazol-1-yl)methyl]cyclohexyl]benzamide?
2-chloro-5-(trifluoromethyl)-N-[4-[(3,4,5-trimethylpyrazol-1-yl)methyl]cyclohexyl]benzamide has a molecular weight of 427.90 g/mol, XLogP of 5.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(trifluoromethyl)-N-[4-[(3,4,5-trimethylpyrazol-1-yl)methyl]cyclohexyl]benzamide is sourced from PubChem (CID 58317390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).