2-(2-cyclopentylethyl)-4-methyl-3-[6-(trifluoromethyl)-3-pyridinyl]benzamide;N-iodoformamide

C22H25F3IN3O2 — CID 87748629

IUPAC2-(2-cyclopentylethyl)-4-methyl-3-[6-(trifluoromethyl)-3-pyridinyl]benzamide;N-iodoformamide
SMILESCc1ccc(C(N)=O)c(CCC2CCCC2)c1-c1ccc(C(F)(F)F)nc1.O=CNI
InChIInChI=1S/C21H23F3N2O.CH2INO/c1-13-6-9-17(20(25)27)16(10-7-14-4-2-3-5-14)19(13)15-8-11-18(26-12-15)21(22,23)24;2-3-1-4/h6,8-9,11-12,14H,2-5,7,10H2,1H3,(H2,25,27);1H,(H,3,4)
InChIKeyVKEYCVAASFNDIK-UHFFFAOYSA-N
MW547.36 g/mol
LogP5.38
Rot. Bonds6

About 2-(2-cyclopentylethyl)-4-methyl-3-[6-(trifluoromethyl)-3-pyridinyl]benzamide;N-iodoformamide

2-(2-cyclopentylethyl)-4-methyl-3-[6-(trifluoromethyl)-3-pyridinyl]benzamide;N-iodoformamide (PubChem CID 87748629) has the molecular formula C22H25F3IN3O2 and a molecular weight of 547.36 g/mol. Its IUPAC name is 2-(2-cyclopentylethyl)-4-methyl-3-[6-(trifluoromethyl)-3-pyridinyl]benzamide;N-iodoformamide.

Molecular Properties

Compound Name2-(2-cyclopentylethyl)-4-methyl-3-[6-(trifluoromethyl)-3-pyridinyl]benzamide;N-iodoformamide
PubChem CID87748629
Molecular FormulaC22H25F3IN3O2
Molecular Weight547.36 g/mol
Exact Mass547.09
IUPAC Name2-(2-cyclopentylethyl)-4-methyl-3-[6-(trifluoromethyl)-3-pyridinyl]benzamide;N-iodoformamide
SMILESCc1ccc(C(N)=O)c(CCC2CCCC2)c1-c1ccc(C(F)(F)F)nc1.O=CNI
InChIInChI=1S/C21H23F3N2O.CH2INO/c1-13-6-9-17(20(25)27)16(10-7-14-4-2-3-5-14)19(13)15-8-11-18(26-12-15)21(22,23)24;2-3-1-4/h6,8-9,11-12,14H,2-5,7,10H2,1H3,(H2,25,27);1H,(H,3,4)
InChIKeyVKEYCVAASFNDIK-UHFFFAOYSA-N
XLogP5.38
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.36
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-cyclopentylethyl)-4-methyl-3-[6-(trifluoromethyl)-3-pyridinyl]benzamide;N-iodoformamide?
The IUPAC name of 2-(2-cyclopentylethyl)-4-methyl-3-[6-(trifluoromethyl)-3-pyridinyl]benzamide;N-iodoformamide (CID 87748629) is 2-(2-cyclopentylethyl)-4-methyl-3-[6-(trifluoromethyl)-3-pyridinyl]benzamide;N-iodoformamide.
What is the SMILES notation for 2-(2-cyclopentylethyl)-4-methyl-3-[6-(trifluoromethyl)-3-pyridinyl]benzamide;N-iodoformamide?
The canonical SMILES for 2-(2-cyclopentylethyl)-4-methyl-3-[6-(trifluoromethyl)-3-pyridinyl]benzamide;N-iodoformamide is Cc1ccc(C(N)=O)c(CCC2CCCC2)c1-c1ccc(C(F)(F)F)nc1.O=CNI.
What is the InChIKey of 2-(2-cyclopentylethyl)-4-methyl-3-[6-(trifluoromethyl)-3-pyridinyl]benzamide;N-iodoformamide?
The InChIKey is VKEYCVAASFNDIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N2O.CH2INO/c1-13-6-9-17(20(25)27)16(10-7-14-4-2-3-5-14)19(13)15-8-11-18(26-12-15)21(22,23)24;2-3-1-4/h6,8-9,11-12,14H,2-5,7,10H2,1H3,(H2,25,27);1H,(H,3,4).
What are the key properties of 2-(2-cyclopentylethyl)-4-methyl-3-[6-(trifluoromethyl)-3-pyridinyl]benzamide;N-iodoformamide?
2-(2-cyclopentylethyl)-4-methyl-3-[6-(trifluoromethyl)-3-pyridinyl]benzamide;N-iodoformamide has a molecular weight of 547.36 g/mol, XLogP of 5.38, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyclopentylethyl)-4-methyl-3-[6-(trifluoromethyl)-3-pyridinyl]benzamide;N-iodoformamide is sourced from PubChem (CID 87748629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).