3-(4-fluoro-N-[2-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]acetyl]anilino)propanamide

C23H26F4N4O3 — CID 35162340

IUPAC3-(4-fluoro-N-[2-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]acetyl]anilino)propanamide
SMILESNC(=O)CCN(C(=O)CN1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1)c1ccc(F)cc1
InChIInChI=1S/C23H26F4N4O3/c24-18-3-5-19(6-4-18)31(10-9-21(28)32)22(33)16-30-13-11-29(12-14-30)15-17-1-7-20(8-2-17)34-23(25,26)27/h1-8H,9-16H2,(H2,28,32)
InChIKeyIRKHXYBRQJMWCW-UHFFFAOYSA-N
MW482.48 g/mol
LogP2.75
Rot. Bonds9

About 3-(4-fluoro-N-[2-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]acetyl]anilino)propanamide

3-(4-fluoro-N-[2-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]acetyl]anilino)propanamide (PubChem CID 35162340) has the molecular formula C23H26F4N4O3 and a molecular weight of 482.48 g/mol. Its IUPAC name is 3-(4-fluoro-N-[2-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]acetyl]anilino)propanamide.

Molecular Properties

Compound Name3-(4-fluoro-N-[2-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]acetyl]anilino)propanamide
PubChem CID35162340
Molecular FormulaC23H26F4N4O3
Molecular Weight482.48 g/mol
Exact Mass482.19
IUPAC Name3-(4-fluoro-N-[2-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]acetyl]anilino)propanamide
SMILESNC(=O)CCN(C(=O)CN1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1)c1ccc(F)cc1
InChIInChI=1S/C23H26F4N4O3/c24-18-3-5-19(6-4-18)31(10-9-21(28)32)22(33)16-30-13-11-29(12-14-30)15-17-1-7-20(8-2-17)34-23(25,26)27/h1-8H,9-16H2,(H2,28,32)
InChIKeyIRKHXYBRQJMWCW-UHFFFAOYSA-N
XLogP2.75
TPSA79.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.48
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(N-[2-(4-ethylpiperazin-1-yl)acetyl]-4-fluoroanilino)propanamide
CID 39980549
3-(N-[2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]acetyl]-4-fluoroanilino)propanamide
CID 55471071
3-(4-fluoro-N-(2-morpholin-4-ylacetyl)anilino)propanamide
CID 39980651
2-(4-fluorophenyl)-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]acetamide
CID 43062013
3-(4-fluoro-N-[2-[4-(furan-2-carbonyl)piperazin-1-yl]acetyl]anilino)propanamide
CID 37375870
3-(4-fluoro-N-[2-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]acetyl]anilino)propanamide
CID 55506228
2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]acetamide
CID 6467730
N,N-dimethyl-3-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]propanamide
CID 55626011
3-(4-fluoro-N-[2-[4-(2-nitrophenyl)piperazin-1-yl]acetyl]anilino)propanamide
CID 46662570
5-[[2-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]acetyl]amino]benzene-1,3-dicarboxamide
CID 30872112
1-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]propan-1-one
CID 86928582
2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 29166416

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluoro-N-[2-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]acetyl]anilino)propanamide?
The IUPAC name of 3-(4-fluoro-N-[2-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]acetyl]anilino)propanamide (CID 35162340) is 3-(4-fluoro-N-[2-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]acetyl]anilino)propanamide.
What is the SMILES notation for 3-(4-fluoro-N-[2-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]acetyl]anilino)propanamide?
The canonical SMILES for 3-(4-fluoro-N-[2-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]acetyl]anilino)propanamide is NC(=O)CCN(C(=O)CN1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1)c1ccc(F)cc1.
What is the InChIKey of 3-(4-fluoro-N-[2-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]acetyl]anilino)propanamide?
The InChIKey is IRKHXYBRQJMWCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F4N4O3/c24-18-3-5-19(6-4-18)31(10-9-21(28)32)22(33)16-30-13-11-29(12-14-30)15-17-1-7-20(8-2-17)34-23(25,26)27/h1-8H,9-16H2,(H2,28,32).
What are the key properties of 3-(4-fluoro-N-[2-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]acetyl]anilino)propanamide?
3-(4-fluoro-N-[2-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]acetyl]anilino)propanamide has a molecular weight of 482.48 g/mol, XLogP of 2.75, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluoro-N-[2-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]acetyl]anilino)propanamide is sourced from PubChem (CID 35162340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).