5-[(4-chloro-2-methylphenoxy)methyl]-N-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]furan-2-carboxamide

C26H23ClF3N3O3 — CID 19394138

IUPAC5-[(4-chloro-2-methylphenoxy)methyl]-N-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]furan-2-carboxamide
SMILESCc1cc(Cl)ccc1OCc1ccc(C(=O)Nc2c(C)nn(Cc3cccc(C(F)(F)F)c3)c2C)o1
InChIInChI=1S/C26H23ClF3N3O3/c1-15-11-20(27)7-9-22(15)35-14-21-8-10-23(36-21)25(34)31-24-16(2)32-33(17(24)3)13-18-5-4-6-19(12-18)26(28,29)30/h4-12H,13-14H2,1-3H3,(H,31,34)
InChIKeyDXENQGUTPVUOOK-UHFFFAOYSA-N
MW517.94 g/mol
LogP6.95
Rot. Bonds7

About 5-[(4-chloro-2-methylphenoxy)methyl]-N-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]furan-2-carboxamide

5-[(4-chloro-2-methylphenoxy)methyl]-N-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]furan-2-carboxamide (PubChem CID 19394138) has the molecular formula C26H23ClF3N3O3 and a molecular weight of 517.94 g/mol. Its IUPAC name is 5-[(4-chloro-2-methylphenoxy)methyl]-N-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]furan-2-carboxamide.

Molecular Properties

Compound Name5-[(4-chloro-2-methylphenoxy)methyl]-N-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]furan-2-carboxamide
PubChem CID19394138
Molecular FormulaC26H23ClF3N3O3
Molecular Weight517.94 g/mol
Exact Mass517.14
IUPAC Name5-[(4-chloro-2-methylphenoxy)methyl]-N-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]furan-2-carboxamide
SMILESCc1cc(Cl)ccc1OCc1ccc(C(=O)Nc2c(C)nn(Cc3cccc(C(F)(F)F)c3)c2C)o1
InChIInChI=1S/C26H23ClF3N3O3/c1-15-11-20(27)7-9-22(15)35-14-21-8-10-23(36-21)25(34)31-24-16(2)32-33(17(24)3)13-18-5-4-6-19(12-18)26(28,29)30/h4-12H,13-14H2,1-3H3,(H,31,34)
InChIKeyDXENQGUTPVUOOK-UHFFFAOYSA-N
XLogP6.95
TPSA69.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.94
LogP ≤ 56.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-chloro-2-methylphenoxy)methyl]-N-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]furan-2-carboxamide?
The IUPAC name of 5-[(4-chloro-2-methylphenoxy)methyl]-N-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]furan-2-carboxamide (CID 19394138) is 5-[(4-chloro-2-methylphenoxy)methyl]-N-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]furan-2-carboxamide.
What is the SMILES notation for 5-[(4-chloro-2-methylphenoxy)methyl]-N-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]furan-2-carboxamide?
The canonical SMILES for 5-[(4-chloro-2-methylphenoxy)methyl]-N-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]furan-2-carboxamide is Cc1cc(Cl)ccc1OCc1ccc(C(=O)Nc2c(C)nn(Cc3cccc(C(F)(F)F)c3)c2C)o1.
What is the InChIKey of 5-[(4-chloro-2-methylphenoxy)methyl]-N-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]furan-2-carboxamide?
The InChIKey is DXENQGUTPVUOOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClF3N3O3/c1-15-11-20(27)7-9-22(15)35-14-21-8-10-23(36-21)25(34)31-24-16(2)32-33(17(24)3)13-18-5-4-6-19(12-18)26(28,29)30/h4-12H,13-14H2,1-3H3,(H,31,34).
What are the key properties of 5-[(4-chloro-2-methylphenoxy)methyl]-N-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]furan-2-carboxamide?
5-[(4-chloro-2-methylphenoxy)methyl]-N-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]furan-2-carboxamide has a molecular weight of 517.94 g/mol, XLogP of 6.95, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chloro-2-methylphenoxy)methyl]-N-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]furan-2-carboxamide is sourced from PubChem (CID 19394138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).