2-[3-(3,4-dichlorophenyl)propanoylamino]-3-phenyl-N-(3,3,3-trifluoropropyl)propanamide

C21H21Cl2F3N2O2 — CID 146506540

IUPAC2-[3-(3,4-dichlorophenyl)propanoylamino]-3-phenyl-N-(3,3,3-trifluoropropyl)propanamide
SMILESO=C(CCc1ccc(Cl)c(Cl)c1)NC(Cc1ccccc1)C(=O)NCCC(F)(F)F
InChIInChI=1S/C21H21Cl2F3N2O2/c22-16-8-6-15(12-17(16)23)7-9-19(29)28-18(13-14-4-2-1-3-5-14)20(30)27-11-10-21(24,25)26/h1-6,8,12,18H,7,9-11,13H2,(H,27,30)(H,28,29)
InChIKeyXQZAADQNWCNHLK-UHFFFAOYSA-N
MW461.31 g/mol
LogP4.72
Rot. Bonds9

About 2-[3-(3,4-dichlorophenyl)propanoylamino]-3-phenyl-N-(3,3,3-trifluoropropyl)propanamide

2-[3-(3,4-dichlorophenyl)propanoylamino]-3-phenyl-N-(3,3,3-trifluoropropyl)propanamide (PubChem CID 146506540) has the molecular formula C21H21Cl2F3N2O2 and a molecular weight of 461.31 g/mol. Its IUPAC name is 2-[3-(3,4-dichlorophenyl)propanoylamino]-3-phenyl-N-(3,3,3-trifluoropropyl)propanamide.

Molecular Properties

Compound Name2-[3-(3,4-dichlorophenyl)propanoylamino]-3-phenyl-N-(3,3,3-trifluoropropyl)propanamide
PubChem CID146506540
Molecular FormulaC21H21Cl2F3N2O2
Molecular Weight461.31 g/mol
Exact Mass460.09
IUPAC Name2-[3-(3,4-dichlorophenyl)propanoylamino]-3-phenyl-N-(3,3,3-trifluoropropyl)propanamide
SMILESO=C(CCc1ccc(Cl)c(Cl)c1)NC(Cc1ccccc1)C(=O)NCCC(F)(F)F
InChIInChI=1S/C21H21Cl2F3N2O2/c22-16-8-6-15(12-17(16)23)7-9-19(29)28-18(13-14-4-2-1-3-5-14)20(30)27-11-10-21(24,25)26/h1-6,8,12,18H,7,9-11,13H2,(H,27,30)(H,28,29)
InChIKeyXQZAADQNWCNHLK-UHFFFAOYSA-N
XLogP4.72
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.31
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(4S)-4-[[3-(3,4-dichlorophenyl)-2-[3-(3,4-dichlorophenyl)propanoylamino]propanoyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2-phenylethyl)hexanamide
CID 145185629
(4S)-4-[[(2S)-2-[3-(3,4-dichlorophenyl)propanoylamino]-3-phenylpropanoyl]amino]-2,2-difluoro-5-methyl-N-(2-morpholin-4-ylethyl)-3-oxohexanamide
CID 122689619
4-[[2-[3-(3,4-dichlorophenyl)propanoylamino]-3-phenylpropanoyl]amino]-2,2-difluoro-5-methyl-N-(2-morpholin-4-ylethyl)-3-oxohexanamide
CID 122689621
(4S)-4-[[(2S)-2-[3-(3,4-dichlorophenyl)propanoylamino]-2-phenylacetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide
CID 122689577
(4S)-4-[[(2S)-2-[3-(3,4-dichlorophenyl)propanoylamino]-3-(4-methoxyphenyl)propanoyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide
CID 122689592
2-[3-(3,4-dichlorophenyl)propanoylamino]propanoic acid
CID 119225556
(2S)-N-(3-fluoro-2-oxopropyl)-3-phenyl-2-(3-phenylpropanoylamino)propanamide
CID 155550028
3-(3,4-dichlorophenyl)-N-[(2R)-3-methylbutan-2-yl]propanamide
CID 100573076
3-(3,4-dichlorophenyl)-N-[(2S)-1-hydroxypropan-2-yl]propanamide
CID 110306883
[4-[(2R)-3-(methylamino)-3-oxo-2-(3-phenylpropanoylamino)propyl]phenyl]sulfamic acid
CID 10024248
N-[(2S)-1-(dodecylamino)-1-oxo-3-phenylpropan-2-yl]dodecanamide
CID 12049932
3-(3,4-dichlorophenyl)-N-[(1R)-1-(2-methylphenyl)ethyl]propanamide
CID 100597681

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,4-dichlorophenyl)propanoylamino]-3-phenyl-N-(3,3,3-trifluoropropyl)propanamide?
The IUPAC name of 2-[3-(3,4-dichlorophenyl)propanoylamino]-3-phenyl-N-(3,3,3-trifluoropropyl)propanamide (CID 146506540) is 2-[3-(3,4-dichlorophenyl)propanoylamino]-3-phenyl-N-(3,3,3-trifluoropropyl)propanamide.
What is the SMILES notation for 2-[3-(3,4-dichlorophenyl)propanoylamino]-3-phenyl-N-(3,3,3-trifluoropropyl)propanamide?
The canonical SMILES for 2-[3-(3,4-dichlorophenyl)propanoylamino]-3-phenyl-N-(3,3,3-trifluoropropyl)propanamide is O=C(CCc1ccc(Cl)c(Cl)c1)NC(Cc1ccccc1)C(=O)NCCC(F)(F)F.
What is the InChIKey of 2-[3-(3,4-dichlorophenyl)propanoylamino]-3-phenyl-N-(3,3,3-trifluoropropyl)propanamide?
The InChIKey is XQZAADQNWCNHLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2F3N2O2/c22-16-8-6-15(12-17(16)23)7-9-19(29)28-18(13-14-4-2-1-3-5-14)20(30)27-11-10-21(24,25)26/h1-6,8,12,18H,7,9-11,13H2,(H,27,30)(H,28,29).
What are the key properties of 2-[3-(3,4-dichlorophenyl)propanoylamino]-3-phenyl-N-(3,3,3-trifluoropropyl)propanamide?
2-[3-(3,4-dichlorophenyl)propanoylamino]-3-phenyl-N-(3,3,3-trifluoropropyl)propanamide has a molecular weight of 461.31 g/mol, XLogP of 4.72, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,4-dichlorophenyl)propanoylamino]-3-phenyl-N-(3,3,3-trifluoropropyl)propanamide is sourced from PubChem (CID 146506540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).