N-[(1S,4S)-1-(4-chlorophenyl)-6,6,6-trifluoro-2,5-dioxo-4-propan-2-ylhexyl]-2-(3,5-dichlorophenoxy)acetamide

C23H21Cl3F3NO4 — CID 159036191

IUPACN-[(1S,4S)-1-(4-chlorophenyl)-6,6,6-trifluoro-2,5-dioxo-4-propan-2-ylhexyl]-2-(3,5-dichlorophenoxy)acetamide
SMILESCC(C)[C@H](CC(=O)[C@@H](NC(=O)COc1cc(Cl)cc(Cl)c1)c1ccc(Cl)cc1)C(=O)C(F)(F)F
InChIInChI=1S/C23H21Cl3F3NO4/c1-12(2)18(22(33)23(27,28)29)10-19(31)21(13-3-5-14(24)6-4-13)30-20(32)11-34-17-8-15(25)7-16(26)9-17/h3-9,12,18,21H,10-11H2,1-2H3,(H,30,32)/t18-,21-/m0/s1
InChIKeyJVMHHJYTTMGCJL-RXVVDRJESA-N
MW538.78 g/mol
LogP6.25
Rot. Bonds10

About N-[(1S,4S)-1-(4-chlorophenyl)-6,6,6-trifluoro-2,5-dioxo-4-propan-2-ylhexyl]-2-(3,5-dichlorophenoxy)acetamide

N-[(1S,4S)-1-(4-chlorophenyl)-6,6,6-trifluoro-2,5-dioxo-4-propan-2-ylhexyl]-2-(3,5-dichlorophenoxy)acetamide (PubChem CID 159036191) has the molecular formula C23H21Cl3F3NO4 and a molecular weight of 538.78 g/mol. Its IUPAC name is N-[(1S,4S)-1-(4-chlorophenyl)-6,6,6-trifluoro-2,5-dioxo-4-propan-2-ylhexyl]-2-(3,5-dichlorophenoxy)acetamide.

Molecular Properties

Compound NameN-[(1S,4S)-1-(4-chlorophenyl)-6,6,6-trifluoro-2,5-dioxo-4-propan-2-ylhexyl]-2-(3,5-dichlorophenoxy)acetamide
PubChem CID159036191
Molecular FormulaC23H21Cl3F3NO4
Molecular Weight538.78 g/mol
Exact Mass537.05
IUPAC NameN-[(1S,4S)-1-(4-chlorophenyl)-6,6,6-trifluoro-2,5-dioxo-4-propan-2-ylhexyl]-2-(3,5-dichlorophenoxy)acetamide
SMILESCC(C)[C@H](CC(=O)[C@@H](NC(=O)COc1cc(Cl)cc(Cl)c1)c1ccc(Cl)cc1)C(=O)C(F)(F)F
InChIInChI=1S/C23H21Cl3F3NO4/c1-12(2)18(22(33)23(27,28)29)10-19(31)21(13-3-5-14(24)6-4-13)30-20(32)11-34-17-8-15(25)7-16(26)9-17/h3-9,12,18,21H,10-11H2,1-2H3,(H,30,32)/t18-,21-/m0/s1
InChIKeyJVMHHJYTTMGCJL-RXVVDRJESA-N
XLogP6.25
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.78
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(1S,4S)-1-(4-chlorophenyl)-6,6,6-trifluoro-2,5-dioxo-4-propan-2-ylhexyl]-2-(3,5-dichlorophenoxy)acetamide with MolForge

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Related Compounds

(4S,7S)-8-(4-chlorophenyl)-7-[[2-(3,5-dichlorophenoxy)acetyl]amino]-2,2-difluoro-3,6-dioxo-4-propan-2-yl-N-(3,3,3-trifluoropropyl)octanamide
CID 147541700
(2R,5S)-5-(4-chlorophenyl)-2,6-dimethyl-4-oxo-N-[(1S,4S)-6,6,6-trifluoro-1-(4-methoxyphenyl)-2,5-dioxo-4-propan-2-ylhexyl]heptanamide
CID 159565340
(4S)-4-[[3-(4-chlorophenyl)-2-[[2-(3,5-dichlorophenoxy)acetyl]amino]propanoyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(3,3,3-trifluoropropyl)hexanamide
CID 146569261
2-(3,5-dichlorophenoxy)-N-propan-2-ylacetamide
CID 84603835
2-(3,5-dichlorophenoxy)-N-(1-phenylethyl)acetamide
CID 18165800
(4S,7S)-7-[[2-(3-chlorophenoxy)acetyl]amino]-2,2-difluoro-3,6-dioxo-8-phenyl-N-(2-phenylethyl)-4-propan-2-yloctanamide
CID 161064366
(4S)-4-[[2-[[2-(3,5-dichlorophenoxy)acetyl]amino]-3-(3,4-difluorophenyl)propanoyl]amino]-2,2-difluoro-5-methyl-N-(2-methylpropyl)-3-oxohexanamide
CID 146568793
(4S)-4-[[(2S)-2-[[2-(3,5-dichlorophenoxy)acetyl]amino]-3-phenylpropanoyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(3,3,3-trifluoropropyl)hexanamide
CID 122689653
tert-butyl N-[2-[[(2S)-3-(3-chlorophenyl)-1-oxo-1-[[(1S,4S)-6,6,6-trifluoro-1-(4-methoxyphenyl)-2,5-dioxo-4-propan-2-ylhexyl]amino]propan-2-yl]amino]-2-oxoethyl]carbamate
CID 158691043
4-[[2-[[2-(3,5-dichlorophenoxy)acetyl]amino]-3-phenylpropanoyl]amino]-N-ethyl-2,2-difluoro-5-methyl-3-oxohexanamide
CID 122689601
(2R)-5-(3-chlorophenyl)-2-(cyanomethyl)-5,5-difluoro-4-oxo-N-[(1S,4S)-6,6,6-trifluoro-1-(4-methoxyphenyl)-2,5-dioxo-4-propan-2-ylhexyl]pentanamide
CID 158233758
(2S)-3-(4-chlorophenyl)-2-[[2-(3,5-dichlorophenoxy)acetyl]amino]-N-[(3S)-1,1,3-trifluoro-4-methyl-2-oxopentan-3-yl]propanamide
CID 122508336

Frequently Asked Questions

What is the IUPAC name of N-[(1S,4S)-1-(4-chlorophenyl)-6,6,6-trifluoro-2,5-dioxo-4-propan-2-ylhexyl]-2-(3,5-dichlorophenoxy)acetamide?
The IUPAC name of N-[(1S,4S)-1-(4-chlorophenyl)-6,6,6-trifluoro-2,5-dioxo-4-propan-2-ylhexyl]-2-(3,5-dichlorophenoxy)acetamide (CID 159036191) is N-[(1S,4S)-1-(4-chlorophenyl)-6,6,6-trifluoro-2,5-dioxo-4-propan-2-ylhexyl]-2-(3,5-dichlorophenoxy)acetamide.
What is the SMILES notation for N-[(1S,4S)-1-(4-chlorophenyl)-6,6,6-trifluoro-2,5-dioxo-4-propan-2-ylhexyl]-2-(3,5-dichlorophenoxy)acetamide?
The canonical SMILES for N-[(1S,4S)-1-(4-chlorophenyl)-6,6,6-trifluoro-2,5-dioxo-4-propan-2-ylhexyl]-2-(3,5-dichlorophenoxy)acetamide is CC(C)[C@H](CC(=O)[C@@H](NC(=O)COc1cc(Cl)cc(Cl)c1)c1ccc(Cl)cc1)C(=O)C(F)(F)F.
What is the InChIKey of N-[(1S,4S)-1-(4-chlorophenyl)-6,6,6-trifluoro-2,5-dioxo-4-propan-2-ylhexyl]-2-(3,5-dichlorophenoxy)acetamide?
The InChIKey is JVMHHJYTTMGCJL-RXVVDRJESA-N. The full InChI is InChI=1S/C23H21Cl3F3NO4/c1-12(2)18(22(33)23(27,28)29)10-19(31)21(13-3-5-14(24)6-4-13)30-20(32)11-34-17-8-15(25)7-16(26)9-17/h3-9,12,18,21H,10-11H2,1-2H3,(H,30,32)/t18-,21-/m0/s1.
What are the key properties of N-[(1S,4S)-1-(4-chlorophenyl)-6,6,6-trifluoro-2,5-dioxo-4-propan-2-ylhexyl]-2-(3,5-dichlorophenoxy)acetamide?
N-[(1S,4S)-1-(4-chlorophenyl)-6,6,6-trifluoro-2,5-dioxo-4-propan-2-ylhexyl]-2-(3,5-dichlorophenoxy)acetamide has a molecular weight of 538.78 g/mol, XLogP of 6.25, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,4S)-1-(4-chlorophenyl)-6,6,6-trifluoro-2,5-dioxo-4-propan-2-ylhexyl]-2-(3,5-dichlorophenoxy)acetamide is sourced from PubChem (CID 159036191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).