N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-3-(2,2,3,3-tetrafluoropropoxymethyl)benzamide

C22H21F4N3O2 — CID 19284820

IUPACN-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-3-(2,2,3,3-tetrafluoropropoxymethyl)benzamide
SMILESCc1ccccc1Cn1ccc(NC(=O)c2cccc(COCC(F)(F)C(F)F)c2)n1
InChIInChI=1S/C22H21F4N3O2/c1-15-5-2-3-7-18(15)12-29-10-9-19(28-29)27-20(30)17-8-4-6-16(11-17)13-31-14-22(25,26)21(23)24/h2-11,21H,12-14H2,1H3,(H,27,28,30)
InChIKeyNMLYGDJCEIQXST-UHFFFAOYSA-N
MW435.42 g/mol
LogP4.91
Rot. Bonds9

About N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-3-(2,2,3,3-tetrafluoropropoxymethyl)benzamide

N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-3-(2,2,3,3-tetrafluoropropoxymethyl)benzamide (PubChem CID 19284820) has the molecular formula C22H21F4N3O2 and a molecular weight of 435.42 g/mol. Its IUPAC name is N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-3-(2,2,3,3-tetrafluoropropoxymethyl)benzamide.

Molecular Properties

Compound NameN-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-3-(2,2,3,3-tetrafluoropropoxymethyl)benzamide
PubChem CID19284820
Molecular FormulaC22H21F4N3O2
Molecular Weight435.42 g/mol
Exact Mass435.16
IUPAC NameN-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-3-(2,2,3,3-tetrafluoropropoxymethyl)benzamide
SMILESCc1ccccc1Cn1ccc(NC(=O)c2cccc(COCC(F)(F)C(F)F)c2)n1
InChIInChI=1S/C22H21F4N3O2/c1-15-5-2-3-7-18(15)12-29-10-9-19(28-29)27-20(30)17-8-4-6-16(11-17)13-31-14-22(25,26)21(23)24/h2-11,21H,12-14H2,1H3,(H,27,28,30)
InChIKeyNMLYGDJCEIQXST-UHFFFAOYSA-N
XLogP4.91
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.42
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-3-(2,2,3,3-tetrafluoropropoxymethyl)benzamide?
The IUPAC name of N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-3-(2,2,3,3-tetrafluoropropoxymethyl)benzamide (CID 19284820) is N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-3-(2,2,3,3-tetrafluoropropoxymethyl)benzamide.
What is the SMILES notation for N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-3-(2,2,3,3-tetrafluoropropoxymethyl)benzamide?
The canonical SMILES for N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-3-(2,2,3,3-tetrafluoropropoxymethyl)benzamide is Cc1ccccc1Cn1ccc(NC(=O)c2cccc(COCC(F)(F)C(F)F)c2)n1.
What is the InChIKey of N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-3-(2,2,3,3-tetrafluoropropoxymethyl)benzamide?
The InChIKey is NMLYGDJCEIQXST-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F4N3O2/c1-15-5-2-3-7-18(15)12-29-10-9-19(28-29)27-20(30)17-8-4-6-16(11-17)13-31-14-22(25,26)21(23)24/h2-11,21H,12-14H2,1H3,(H,27,28,30).
What are the key properties of N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-3-(2,2,3,3-tetrafluoropropoxymethyl)benzamide?
N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-3-(2,2,3,3-tetrafluoropropoxymethyl)benzamide has a molecular weight of 435.42 g/mol, XLogP of 4.91, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-3-(2,2,3,3-tetrafluoropropoxymethyl)benzamide is sourced from PubChem (CID 19284820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).