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

C20H23ClF3N3O2 — CID 53357535

IUPAC2-chloro-N-[4-[(3-methoxy-5-methylpyrazol-1-yl)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
SMILESCOc1cc(C)n(CC2CCC(NC(=O)c3cc(C(F)(F)F)ccc3Cl)CC2)n1
InChIInChI=1S/C20H23ClF3N3O2/c1-12-9-18(29-2)26-27(12)11-13-3-6-15(7-4-13)25-19(28)16-10-14(20(22,23)24)5-8-17(16)21/h5,8-10,13,15H,3-4,6-7,11H2,1-2H3,(H,25,28)
InChIKeyASLHIRDCUBBIEL-UHFFFAOYSA-N
MW429.87 g/mol
LogP4.86
Rot. Bonds5

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

2-chloro-N-[4-[(3-methoxy-5-methylpyrazol-1-yl)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide (PubChem CID 53357535) has the molecular formula C20H23ClF3N3O2 and a molecular weight of 429.87 g/mol. Its IUPAC name is 2-chloro-N-[4-[(3-methoxy-5-methylpyrazol-1-yl)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-chloro-N-[4-[(3-methoxy-5-methylpyrazol-1-yl)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
PubChem CID53357535
Molecular FormulaC20H23ClF3N3O2
Molecular Weight429.87 g/mol
Exact Mass429.14
IUPAC Name2-chloro-N-[4-[(3-methoxy-5-methylpyrazol-1-yl)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
SMILESCOc1cc(C)n(CC2CCC(NC(=O)c3cc(C(F)(F)F)ccc3Cl)CC2)n1
InChIInChI=1S/C20H23ClF3N3O2/c1-12-9-18(29-2)26-27(12)11-13-3-6-15(7-4-13)25-19(28)16-10-14(20(22,23)24)5-8-17(16)21/h5,8-10,13,15H,3-4,6-7,11H2,1-2H3,(H,25,28)
InChIKeyASLHIRDCUBBIEL-UHFFFAOYSA-N
XLogP4.86
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.87
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-[(3-methoxy-5-methylpyrazol-1-yl)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 2-chloro-N-[4-[(3-methoxy-5-methylpyrazol-1-yl)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide (CID 53357535) is 2-chloro-N-[4-[(3-methoxy-5-methylpyrazol-1-yl)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-chloro-N-[4-[(3-methoxy-5-methylpyrazol-1-yl)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 2-chloro-N-[4-[(3-methoxy-5-methylpyrazol-1-yl)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide is COc1cc(C)n(CC2CCC(NC(=O)c3cc(C(F)(F)F)ccc3Cl)CC2)n1.
What is the InChIKey of 2-chloro-N-[4-[(3-methoxy-5-methylpyrazol-1-yl)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide?
The InChIKey is ASLHIRDCUBBIEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClF3N3O2/c1-12-9-18(29-2)26-27(12)11-13-3-6-15(7-4-13)25-19(28)16-10-14(20(22,23)24)5-8-17(16)21/h5,8-10,13,15H,3-4,6-7,11H2,1-2H3,(H,25,28).
What are the key properties of 2-chloro-N-[4-[(3-methoxy-5-methylpyrazol-1-yl)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide?
2-chloro-N-[4-[(3-methoxy-5-methylpyrazol-1-yl)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide has a molecular weight of 429.87 g/mol, XLogP of 4.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-[(3-methoxy-5-methylpyrazol-1-yl)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 53357535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).