(2S)-3-(3-chlorophenyl)-2-[3-(3,4-dichlorophenyl)propanoylamino]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]propanamide

C24H24Cl3F3N2O3 — CID 122521919

IUPAC(2S)-3-(3-chlorophenyl)-2-[3-(3,4-dichlorophenyl)propanoylamino]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]propanamide
SMILESCC(C)[C@H](NC(=O)[C@H](Cc1cccc(Cl)c1)NC(=O)CCc1ccc(Cl)c(Cl)c1)C(=O)C(F)(F)F
InChIInChI=1S/C24H24Cl3F3N2O3/c1-13(2)21(22(34)24(28,29)30)32-23(35)19(12-15-4-3-5-16(25)10-15)31-20(33)9-7-14-6-8-17(26)18(27)11-14/h3-6,8,10-11,13,19,21H,7,9,12H2,1-2H3,(H,31,33)(H,32,35)/t19-,21-/m0/s1
InChIKeyYJJORPJQUGBTRS-FPOVZHCZSA-N
MW551.82 g/mol
LogP5.58
Rot. Bonds10

About (2S)-3-(3-chlorophenyl)-2-[3-(3,4-dichlorophenyl)propanoylamino]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]propanamide

(2S)-3-(3-chlorophenyl)-2-[3-(3,4-dichlorophenyl)propanoylamino]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]propanamide (PubChem CID 122521919) has the molecular formula C24H24Cl3F3N2O3 and a molecular weight of 551.82 g/mol. Its IUPAC name is (2S)-3-(3-chlorophenyl)-2-[3-(3,4-dichlorophenyl)propanoylamino]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]propanamide.

Molecular Properties

Compound Name(2S)-3-(3-chlorophenyl)-2-[3-(3,4-dichlorophenyl)propanoylamino]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]propanamide
PubChem CID122521919
Molecular FormulaC24H24Cl3F3N2O3
Molecular Weight551.82 g/mol
Exact Mass550.08
IUPAC Name(2S)-3-(3-chlorophenyl)-2-[3-(3,4-dichlorophenyl)propanoylamino]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]propanamide
SMILESCC(C)[C@H](NC(=O)[C@H](Cc1cccc(Cl)c1)NC(=O)CCc1ccc(Cl)c(Cl)c1)C(=O)C(F)(F)F
InChIInChI=1S/C24H24Cl3F3N2O3/c1-13(2)21(22(34)24(28,29)30)32-23(35)19(12-15-4-3-5-16(25)10-15)31-20(33)9-7-14-6-8-17(26)18(27)11-14/h3-6,8,10-11,13,19,21H,7,9,12H2,1-2H3,(H,31,33)(H,32,35)/t19-,21-/m0/s1
InChIKeyYJJORPJQUGBTRS-FPOVZHCZSA-N
XLogP5.58
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.82
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(3-chlorophenyl)-2-[3-(3,4-dichlorophenyl)propanoylamino]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]propanamide?
The IUPAC name of (2S)-3-(3-chlorophenyl)-2-[3-(3,4-dichlorophenyl)propanoylamino]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]propanamide (CID 122521919) is (2S)-3-(3-chlorophenyl)-2-[3-(3,4-dichlorophenyl)propanoylamino]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]propanamide.
What is the SMILES notation for (2S)-3-(3-chlorophenyl)-2-[3-(3,4-dichlorophenyl)propanoylamino]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]propanamide?
The canonical SMILES for (2S)-3-(3-chlorophenyl)-2-[3-(3,4-dichlorophenyl)propanoylamino]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]propanamide is CC(C)[C@H](NC(=O)[C@H](Cc1cccc(Cl)c1)NC(=O)CCc1ccc(Cl)c(Cl)c1)C(=O)C(F)(F)F.
What is the InChIKey of (2S)-3-(3-chlorophenyl)-2-[3-(3,4-dichlorophenyl)propanoylamino]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]propanamide?
The InChIKey is YJJORPJQUGBTRS-FPOVZHCZSA-N. The full InChI is InChI=1S/C24H24Cl3F3N2O3/c1-13(2)21(22(34)24(28,29)30)32-23(35)19(12-15-4-3-5-16(25)10-15)31-20(33)9-7-14-6-8-17(26)18(27)11-14/h3-6,8,10-11,13,19,21H,7,9,12H2,1-2H3,(H,31,33)(H,32,35)/t19-,21-/m0/s1.
What are the key properties of (2S)-3-(3-chlorophenyl)-2-[3-(3,4-dichlorophenyl)propanoylamino]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]propanamide?
(2S)-3-(3-chlorophenyl)-2-[3-(3,4-dichlorophenyl)propanoylamino]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]propanamide has a molecular weight of 551.82 g/mol, XLogP of 5.58, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(3-chlorophenyl)-2-[3-(3,4-dichlorophenyl)propanoylamino]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]propanamide is sourced from PubChem (CID 122521919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).