N-[3-(2-methylpyrazol-3-yl)-4-(1-methylpyrrolidin-3-yl)oxyphenyl]-3-(trifluoromethyl)benzamide

C23H23F3N4O2 — CID 66928779

IUPACN-[3-(2-methylpyrazol-3-yl)-4-(1-methylpyrrolidin-3-yl)oxyphenyl]-3-(trifluoromethyl)benzamide
SMILESCN1CCC(Oc2ccc(NC(=O)c3cccc(C(F)(F)F)c3)cc2-c2ccnn2C)C1
InChIInChI=1S/C23H23F3N4O2/c1-29-11-9-18(14-29)32-21-7-6-17(13-19(21)20-8-10-27-30(20)2)28-22(31)15-4-3-5-16(12-15)23(24,25)26/h3-8,10,12-13,18H,9,11,14H2,1-2H3,(H,28,31)
InChIKeyHUMSHMLUBJXEDR-UHFFFAOYSA-N
MW444.46 g/mol
LogP4.44
Rot. Bonds5

About N-[3-(2-methylpyrazol-3-yl)-4-(1-methylpyrrolidin-3-yl)oxyphenyl]-3-(trifluoromethyl)benzamide

N-[3-(2-methylpyrazol-3-yl)-4-(1-methylpyrrolidin-3-yl)oxyphenyl]-3-(trifluoromethyl)benzamide (PubChem CID 66928779) has the molecular formula C23H23F3N4O2 and a molecular weight of 444.46 g/mol. Its IUPAC name is N-[3-(2-methylpyrazol-3-yl)-4-(1-methylpyrrolidin-3-yl)oxyphenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-(2-methylpyrazol-3-yl)-4-(1-methylpyrrolidin-3-yl)oxyphenyl]-3-(trifluoromethyl)benzamide
PubChem CID66928779
Molecular FormulaC23H23F3N4O2
Molecular Weight444.46 g/mol
Exact Mass444.18
IUPAC NameN-[3-(2-methylpyrazol-3-yl)-4-(1-methylpyrrolidin-3-yl)oxyphenyl]-3-(trifluoromethyl)benzamide
SMILESCN1CCC(Oc2ccc(NC(=O)c3cccc(C(F)(F)F)c3)cc2-c2ccnn2C)C1
InChIInChI=1S/C23H23F3N4O2/c1-29-11-9-18(14-29)32-21-7-6-17(13-19(21)20-8-10-27-30(20)2)28-22(31)15-4-3-5-16(12-15)23(24,25)26/h3-8,10,12-13,18H,9,11,14H2,1-2H3,(H,28,31)
InChIKeyHUMSHMLUBJXEDR-UHFFFAOYSA-N
XLogP4.44
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.46
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2-methylpyrazol-3-yl)-4-(1-methylpyrrolidin-3-yl)oxyphenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-(2-methylpyrazol-3-yl)-4-(1-methylpyrrolidin-3-yl)oxyphenyl]-3-(trifluoromethyl)benzamide (CID 66928779) is N-[3-(2-methylpyrazol-3-yl)-4-(1-methylpyrrolidin-3-yl)oxyphenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-(2-methylpyrazol-3-yl)-4-(1-methylpyrrolidin-3-yl)oxyphenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-(2-methylpyrazol-3-yl)-4-(1-methylpyrrolidin-3-yl)oxyphenyl]-3-(trifluoromethyl)benzamide is CN1CCC(Oc2ccc(NC(=O)c3cccc(C(F)(F)F)c3)cc2-c2ccnn2C)C1.
What is the InChIKey of N-[3-(2-methylpyrazol-3-yl)-4-(1-methylpyrrolidin-3-yl)oxyphenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is HUMSHMLUBJXEDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N4O2/c1-29-11-9-18(14-29)32-21-7-6-17(13-19(21)20-8-10-27-30(20)2)28-22(31)15-4-3-5-16(12-15)23(24,25)26/h3-8,10,12-13,18H,9,11,14H2,1-2H3,(H,28,31).
What are the key properties of N-[3-(2-methylpyrazol-3-yl)-4-(1-methylpyrrolidin-3-yl)oxyphenyl]-3-(trifluoromethyl)benzamide?
N-[3-(2-methylpyrazol-3-yl)-4-(1-methylpyrrolidin-3-yl)oxyphenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 444.46 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-methylpyrazol-3-yl)-4-(1-methylpyrrolidin-3-yl)oxyphenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 66928779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).