3-(4-fluorophenoxy)-N-[1-[2-[methyl-[2-[4-(trifluoromethyl)phenoxy]ethyl]amino]-2-oxoethyl]pyrazol-4-yl]propanamide

C24H24F4N4O4 — CID 166148020

IUPAC3-(4-fluorophenoxy)-N-[1-[2-[methyl-[2-[4-(trifluoromethyl)phenoxy]ethyl]amino]-2-oxoethyl]pyrazol-4-yl]propanamide
SMILESCN(CCOc1ccc(C(F)(F)F)cc1)C(=O)Cn1cc(NC(=O)CCOc2ccc(F)cc2)cn1
InChIInChI=1S/C24H24F4N4O4/c1-31(11-13-36-20-6-2-17(3-7-20)24(26,27)28)23(34)16-32-15-19(14-29-32)30-22(33)10-12-35-21-8-4-18(25)5-9-21/h2-9,14-15H,10-13,16H2,1H3,(H,30,33)
InChIKeyHEUSVVCZKNRCBZ-UHFFFAOYSA-N
MW508.47 g/mol
LogP3.99
Rot. Bonds11

About 3-(4-fluorophenoxy)-N-[1-[2-[methyl-[2-[4-(trifluoromethyl)phenoxy]ethyl]amino]-2-oxoethyl]pyrazol-4-yl]propanamide

3-(4-fluorophenoxy)-N-[1-[2-[methyl-[2-[4-(trifluoromethyl)phenoxy]ethyl]amino]-2-oxoethyl]pyrazol-4-yl]propanamide (PubChem CID 166148020) has the molecular formula C24H24F4N4O4 and a molecular weight of 508.47 g/mol. Its IUPAC name is 3-(4-fluorophenoxy)-N-[1-[2-[methyl-[2-[4-(trifluoromethyl)phenoxy]ethyl]amino]-2-oxoethyl]pyrazol-4-yl]propanamide.

Molecular Properties

Compound Name3-(4-fluorophenoxy)-N-[1-[2-[methyl-[2-[4-(trifluoromethyl)phenoxy]ethyl]amino]-2-oxoethyl]pyrazol-4-yl]propanamide
PubChem CID166148020
Molecular FormulaC24H24F4N4O4
Molecular Weight508.47 g/mol
Exact Mass508.17
IUPAC Name3-(4-fluorophenoxy)-N-[1-[2-[methyl-[2-[4-(trifluoromethyl)phenoxy]ethyl]amino]-2-oxoethyl]pyrazol-4-yl]propanamide
SMILESCN(CCOc1ccc(C(F)(F)F)cc1)C(=O)Cn1cc(NC(=O)CCOc2ccc(F)cc2)cn1
InChIInChI=1S/C24H24F4N4O4/c1-31(11-13-36-20-6-2-17(3-7-20)24(26,27)28)23(34)16-32-15-19(14-29-32)30-22(33)10-12-35-21-8-4-18(25)5-9-21/h2-9,14-15H,10-13,16H2,1H3,(H,30,33)
InChIKeyHEUSVVCZKNRCBZ-UHFFFAOYSA-N
XLogP3.99
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.47
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenoxy)-N-[1-[2-[methyl-[2-[4-(trifluoromethyl)phenoxy]ethyl]amino]-2-oxoethyl]pyrazol-4-yl]propanamide?
The IUPAC name of 3-(4-fluorophenoxy)-N-[1-[2-[methyl-[2-[4-(trifluoromethyl)phenoxy]ethyl]amino]-2-oxoethyl]pyrazol-4-yl]propanamide (CID 166148020) is 3-(4-fluorophenoxy)-N-[1-[2-[methyl-[2-[4-(trifluoromethyl)phenoxy]ethyl]amino]-2-oxoethyl]pyrazol-4-yl]propanamide.
What is the SMILES notation for 3-(4-fluorophenoxy)-N-[1-[2-[methyl-[2-[4-(trifluoromethyl)phenoxy]ethyl]amino]-2-oxoethyl]pyrazol-4-yl]propanamide?
The canonical SMILES for 3-(4-fluorophenoxy)-N-[1-[2-[methyl-[2-[4-(trifluoromethyl)phenoxy]ethyl]amino]-2-oxoethyl]pyrazol-4-yl]propanamide is CN(CCOc1ccc(C(F)(F)F)cc1)C(=O)Cn1cc(NC(=O)CCOc2ccc(F)cc2)cn1.
What is the InChIKey of 3-(4-fluorophenoxy)-N-[1-[2-[methyl-[2-[4-(trifluoromethyl)phenoxy]ethyl]amino]-2-oxoethyl]pyrazol-4-yl]propanamide?
The InChIKey is HEUSVVCZKNRCBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F4N4O4/c1-31(11-13-36-20-6-2-17(3-7-20)24(26,27)28)23(34)16-32-15-19(14-29-32)30-22(33)10-12-35-21-8-4-18(25)5-9-21/h2-9,14-15H,10-13,16H2,1H3,(H,30,33).
What are the key properties of 3-(4-fluorophenoxy)-N-[1-[2-[methyl-[2-[4-(trifluoromethyl)phenoxy]ethyl]amino]-2-oxoethyl]pyrazol-4-yl]propanamide?
3-(4-fluorophenoxy)-N-[1-[2-[methyl-[2-[4-(trifluoromethyl)phenoxy]ethyl]amino]-2-oxoethyl]pyrazol-4-yl]propanamide has a molecular weight of 508.47 g/mol, XLogP of 3.99, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenoxy)-N-[1-[2-[methyl-[2-[4-(trifluoromethyl)phenoxy]ethyl]amino]-2-oxoethyl]pyrazol-4-yl]propanamide is sourced from PubChem (CID 166148020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).