2-methoxy-4-(1-methylpyrazol-4-yl)-N-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzamide

C26H21F3N4O3 — CID 135144022

IUPAC2-methoxy-4-(1-methylpyrazol-4-yl)-N-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzamide
SMILESCOc1cc(-c2cnn(C)c2)ccc1C(=O)Nc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C26H21F3N4O3/c1-33-15-18(14-30-33)17-8-11-22(23(12-17)36-2)25(35)31-20-9-6-16(7-10-20)24(34)32-21-5-3-4-19(13-21)26(27,28)29/h3-15H,1-2H3,(H,31,35)(H,32,34)
InChIKeyTWQAPFPSSJUJJJ-UHFFFAOYSA-N
MW494.47 g/mol
LogP5.62
Rot. Bonds6

About 2-methoxy-4-(1-methylpyrazol-4-yl)-N-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzamide

2-methoxy-4-(1-methylpyrazol-4-yl)-N-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzamide (PubChem CID 135144022) has the molecular formula C26H21F3N4O3 and a molecular weight of 494.47 g/mol. Its IUPAC name is 2-methoxy-4-(1-methylpyrazol-4-yl)-N-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzamide.

Molecular Properties

Compound Name2-methoxy-4-(1-methylpyrazol-4-yl)-N-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzamide
PubChem CID135144022
Molecular FormulaC26H21F3N4O3
Molecular Weight494.47 g/mol
Exact Mass494.16
IUPAC Name2-methoxy-4-(1-methylpyrazol-4-yl)-N-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzamide
SMILESCOc1cc(-c2cnn(C)c2)ccc1C(=O)Nc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C26H21F3N4O3/c1-33-15-18(14-30-33)17-8-11-22(23(12-17)36-2)25(35)31-20-9-6-16(7-10-20)24(34)32-21-5-3-4-19(13-21)26(27,28)29/h3-15H,1-2H3,(H,31,35)(H,32,34)
InChIKeyTWQAPFPSSJUJJJ-UHFFFAOYSA-N
XLogP5.62
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.47
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-(1-methylpyrazol-4-yl)-N-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzamide?
The IUPAC name of 2-methoxy-4-(1-methylpyrazol-4-yl)-N-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzamide (CID 135144022) is 2-methoxy-4-(1-methylpyrazol-4-yl)-N-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzamide.
What is the SMILES notation for 2-methoxy-4-(1-methylpyrazol-4-yl)-N-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzamide?
The canonical SMILES for 2-methoxy-4-(1-methylpyrazol-4-yl)-N-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzamide is COc1cc(-c2cnn(C)c2)ccc1C(=O)Nc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of 2-methoxy-4-(1-methylpyrazol-4-yl)-N-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzamide?
The InChIKey is TWQAPFPSSJUJJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N4O3/c1-33-15-18(14-30-33)17-8-11-22(23(12-17)36-2)25(35)31-20-9-6-16(7-10-20)24(34)32-21-5-3-4-19(13-21)26(27,28)29/h3-15H,1-2H3,(H,31,35)(H,32,34).
What are the key properties of 2-methoxy-4-(1-methylpyrazol-4-yl)-N-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzamide?
2-methoxy-4-(1-methylpyrazol-4-yl)-N-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzamide has a molecular weight of 494.47 g/mol, XLogP of 5.62, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-(1-methylpyrazol-4-yl)-N-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzamide is sourced from PubChem (CID 135144022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).