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

C24H27FN4O4 — CID 166148006

IUPAC3-(4-fluorophenoxy)-N-[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]propanamide
SMILESCc1ccc(OCCN(C)C(=O)Cn2cc(NC(=O)CCOc3ccc(F)cc3)cn2)cc1
InChIInChI=1S/C24H27FN4O4/c1-18-3-7-21(8-4-18)33-14-12-28(2)24(31)17-29-16-20(15-26-29)27-23(30)11-13-32-22-9-5-19(25)6-10-22/h3-10,15-16H,11-14,17H2,1-2H3,(H,27,30)
InChIKeyNYGVPWZXLHHESB-UHFFFAOYSA-N
MW454.50 g/mol
LogP3.28
Rot. Bonds11

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

3-(4-fluorophenoxy)-N-[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]propanamide (PubChem CID 166148006) has the molecular formula C24H27FN4O4 and a molecular weight of 454.50 g/mol. Its IUPAC name is 3-(4-fluorophenoxy)-N-[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]propanamide.

Molecular Properties

Compound Name3-(4-fluorophenoxy)-N-[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]propanamide
PubChem CID166148006
Molecular FormulaC24H27FN4O4
Molecular Weight454.50 g/mol
Exact Mass454.20
IUPAC Name3-(4-fluorophenoxy)-N-[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]propanamide
SMILESCc1ccc(OCCN(C)C(=O)Cn2cc(NC(=O)CCOc3ccc(F)cc3)cn2)cc1
InChIInChI=1S/C24H27FN4O4/c1-18-3-7-21(8-4-18)33-14-12-28(2)24(31)17-29-16-20(15-26-29)27-23(30)11-13-32-22-9-5-19(25)6-10-22/h3-10,15-16H,11-14,17H2,1-2H3,(H,27,30)
InChIKeyNYGVPWZXLHHESB-UHFFFAOYSA-N
XLogP3.28
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.50
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-4-carboxamide
CID 118557462
N-(1-((methyl(2-(4-methylphenoxy)ethyl)carbamoyl)methyl)-1H-pyrazol-4-yl)-3-phenoxypropanamide
CID 26357859
N-[1-(2-methylbenzyl)-1H-pyrazol-4-yl]-2-phenoxyacetamide
CID 1224540
2-ethoxy-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]benzamide
CID 1224532
(E)-N-(2-aminophenyl)-3-[1-[2-(4-fluorophenoxy)ethyl]pyrazol-4-yl]prop-2-enamide
CID 60198480
(E)-N-(2-amino-4-fluorophenyl)-3-[1-(2-phenoxyethyl)pyrazol-4-yl]prop-2-enamide
CID 60198612
(E)-N-(2-aminophenyl)-3-[1-[2-[4-(trifluoromethyl)phenoxy]ethyl]pyrazol-4-yl]prop-2-enamide
CID 89976658
1-benzyl-4-fluoro-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-3-carboxamide
CID 130299021
2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)-N-[(4-pyrazol-1-ylphenyl)methyl]acetamide
CID 40166031
N-(1-ethyl-3-methylpyrazol-4-yl)-2-[4-(2-methylphenoxy)piperidin-1-yl]acetamide
CID 46979405
N-(1,3-dimethylpyrazol-4-yl)-2-[4-(2-methylphenoxy)piperidin-1-yl]acetamide
CID 46981177
2-[1-(4-methylpyrazol-1-yl)propan-2-ylamino]-N-(2-phenoxyethyl)acetamide
CID 53603947

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenoxy)-N-[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]propanamide?
The IUPAC name of 3-(4-fluorophenoxy)-N-[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]propanamide (CID 166148006) is 3-(4-fluorophenoxy)-N-[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]propanamide.
What is the SMILES notation for 3-(4-fluorophenoxy)-N-[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]propanamide?
The canonical SMILES for 3-(4-fluorophenoxy)-N-[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]propanamide is Cc1ccc(OCCN(C)C(=O)Cn2cc(NC(=O)CCOc3ccc(F)cc3)cn2)cc1.
What is the InChIKey of 3-(4-fluorophenoxy)-N-[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]propanamide?
The InChIKey is NYGVPWZXLHHESB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN4O4/c1-18-3-7-21(8-4-18)33-14-12-28(2)24(31)17-29-16-20(15-26-29)27-23(30)11-13-32-22-9-5-19(25)6-10-22/h3-10,15-16H,11-14,17H2,1-2H3,(H,27,30).
What are the key properties of 3-(4-fluorophenoxy)-N-[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]propanamide?
3-(4-fluorophenoxy)-N-[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]propanamide has a molecular weight of 454.50 g/mol, XLogP of 3.28, 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-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]propanamide is sourced from PubChem (CID 166148006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).