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

C21H25ClF3N3O — CID 53357921

IUPAC2-chloro-N-[4-[(3-ethyl-5-methylpyrazol-1-yl)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
SMILESCCc1cc(C)n(CC2CCC(NC(=O)c3cc(C(F)(F)F)ccc3Cl)CC2)n1
InChIInChI=1S/C21H25ClF3N3O/c1-3-16-10-13(2)28(27-16)12-14-4-7-17(8-5-14)26-20(29)18-11-15(21(23,24)25)6-9-19(18)22/h6,9-11,14,17H,3-5,7-8,12H2,1-2H3,(H,26,29)
InChIKeyKUKANTJOKSAEMK-UHFFFAOYSA-N
MW427.90 g/mol
LogP5.41
Rot. Bonds5

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

2-chloro-N-[4-[(3-ethyl-5-methylpyrazol-1-yl)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide (PubChem CID 53357921) has the molecular formula C21H25ClF3N3O and a molecular weight of 427.90 g/mol. Its IUPAC name is 2-chloro-N-[4-[(3-ethyl-5-methylpyrazol-1-yl)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-chloro-N-[4-[(3-ethyl-5-methylpyrazol-1-yl)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
PubChem CID53357921
Molecular FormulaC21H25ClF3N3O
Molecular Weight427.90 g/mol
Exact Mass427.16
IUPAC Name2-chloro-N-[4-[(3-ethyl-5-methylpyrazol-1-yl)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
SMILESCCc1cc(C)n(CC2CCC(NC(=O)c3cc(C(F)(F)F)ccc3Cl)CC2)n1
InChIInChI=1S/C21H25ClF3N3O/c1-3-16-10-13(2)28(27-16)12-14-4-7-17(8-5-14)26-20(29)18-11-15(21(23,24)25)6-9-19(18)22/h6,9-11,14,17H,3-5,7-8,12H2,1-2H3,(H,26,29)
InChIKeyKUKANTJOKSAEMK-UHFFFAOYSA-N
XLogP5.41
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.90
LogP ≤ 55.41
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-[(3-ethyl-5-methylpyrazol-1-yl)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 2-chloro-N-[4-[(3-ethyl-5-methylpyrazol-1-yl)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide (CID 53357921) is 2-chloro-N-[4-[(3-ethyl-5-methylpyrazol-1-yl)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-chloro-N-[4-[(3-ethyl-5-methylpyrazol-1-yl)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 2-chloro-N-[4-[(3-ethyl-5-methylpyrazol-1-yl)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide is CCc1cc(C)n(CC2CCC(NC(=O)c3cc(C(F)(F)F)ccc3Cl)CC2)n1.
What is the InChIKey of 2-chloro-N-[4-[(3-ethyl-5-methylpyrazol-1-yl)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide?
The InChIKey is KUKANTJOKSAEMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClF3N3O/c1-3-16-10-13(2)28(27-16)12-14-4-7-17(8-5-14)26-20(29)18-11-15(21(23,24)25)6-9-19(18)22/h6,9-11,14,17H,3-5,7-8,12H2,1-2H3,(H,26,29).
What are the key properties of 2-chloro-N-[4-[(3-ethyl-5-methylpyrazol-1-yl)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide?
2-chloro-N-[4-[(3-ethyl-5-methylpyrazol-1-yl)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide has a molecular weight of 427.90 g/mol, XLogP of 5.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-[(3-ethyl-5-methylpyrazol-1-yl)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 53357921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).