4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-furan-3-yl]-2-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]benzamide

C29H22Cl2F3N3O2 — CID 53374004

IUPAC4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-furan-3-yl]-2-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]benzamide
SMILESCc1cc(C2=CC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)OC2)ccc1C(=O)NCc1ccc(-n2cccn2)cc1
InChIInChI=1S/C29H22Cl2F3N3O2/c1-18-11-20(21-15-28(39-17-21,29(32,33)34)22-12-23(30)14-24(31)13-22)5-8-26(18)27(38)35-16-19-3-6-25(7-4-19)37-10-2-9-36-37/h2-15H,16-17H2,1H3,(H,35,38)
InChIKeyJFJCVUOXZZRWOY-UHFFFAOYSA-N
MW572.41 g/mol
LogP7.29
Rot. Bonds6

About 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-furan-3-yl]-2-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]benzamide

4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-furan-3-yl]-2-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]benzamide (PubChem CID 53374004) has the molecular formula C29H22Cl2F3N3O2 and a molecular weight of 572.41 g/mol. Its IUPAC name is 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-furan-3-yl]-2-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]benzamide.

Molecular Properties

Compound Name4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-furan-3-yl]-2-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]benzamide
PubChem CID53374004
Molecular FormulaC29H22Cl2F3N3O2
Molecular Weight572.41 g/mol
Exact Mass571.10
IUPAC Name4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-furan-3-yl]-2-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]benzamide
SMILESCc1cc(C2=CC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)OC2)ccc1C(=O)NCc1ccc(-n2cccn2)cc1
InChIInChI=1S/C29H22Cl2F3N3O2/c1-18-11-20(21-15-28(39-17-21,29(32,33)34)22-12-23(30)14-24(31)13-22)5-8-26(18)27(38)35-16-19-3-6-25(7-4-19)37-10-2-9-36-37/h2-15H,16-17H2,1H3,(H,35,38)
InChIKeyJFJCVUOXZZRWOY-UHFFFAOYSA-N
XLogP7.29
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.41
LogP ≤ 57.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-furan-3-yl]-2-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]benzamide?
The IUPAC name of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-furan-3-yl]-2-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]benzamide (CID 53374004) is 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-furan-3-yl]-2-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]benzamide.
What is the SMILES notation for 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-furan-3-yl]-2-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]benzamide?
The canonical SMILES for 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-furan-3-yl]-2-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]benzamide is Cc1cc(C2=CC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)OC2)ccc1C(=O)NCc1ccc(-n2cccn2)cc1.
What is the InChIKey of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-furan-3-yl]-2-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]benzamide?
The InChIKey is JFJCVUOXZZRWOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22Cl2F3N3O2/c1-18-11-20(21-15-28(39-17-21,29(32,33)34)22-12-23(30)14-24(31)13-22)5-8-26(18)27(38)35-16-19-3-6-25(7-4-19)37-10-2-9-36-37/h2-15H,16-17H2,1H3,(H,35,38).
What are the key properties of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-furan-3-yl]-2-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]benzamide?
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-furan-3-yl]-2-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]benzamide has a molecular weight of 572.41 g/mol, XLogP of 7.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-furan-3-yl]-2-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]benzamide is sourced from PubChem (CID 53374004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).