N-[3,5-dichloro-4-phenyl-5-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]-3-(1,3-dioxoisoindol-2-yl)-2-(4-methylsulfonylphenyl)propanamide

C31H23Cl2F3N2O6S — CID 175185920

IUPACN-[3,5-dichloro-4-phenyl-5-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]-3-(1,3-dioxoisoindol-2-yl)-2-(4-methylsulfonylphenyl)propanamide
SMILESCS(=O)(=O)c1ccc(C(CN2C(=O)c3ccccc3C2=O)C(=O)NC2=CC(Cl)=C(c3ccccc3)C(Cl)(OC(F)(F)F)C2)cc1
InChIInChI=1S/C31H23Cl2F3N2O6S/c1-45(42,43)21-13-11-18(12-14-21)24(17-38-28(40)22-9-5-6-10-23(22)29(38)41)27(39)37-20-15-25(32)26(19-7-3-2-4-8-19)30(33,16-20)44-31(34,35)36/h2-15,24H,16-17H2,1H3,(H,37,39)
InChIKeyKZUPLCCHPHARNL-UHFFFAOYSA-N
MW679.50 g/mol
LogP6.00
Rot. Bonds8

About N-[3,5-dichloro-4-phenyl-5-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]-3-(1,3-dioxoisoindol-2-yl)-2-(4-methylsulfonylphenyl)propanamide

N-[3,5-dichloro-4-phenyl-5-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]-3-(1,3-dioxoisoindol-2-yl)-2-(4-methylsulfonylphenyl)propanamide (PubChem CID 175185920) has the molecular formula C31H23Cl2F3N2O6S and a molecular weight of 679.50 g/mol. Its IUPAC name is N-[3,5-dichloro-4-phenyl-5-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]-3-(1,3-dioxoisoindol-2-yl)-2-(4-methylsulfonylphenyl)propanamide.

Molecular Properties

Compound NameN-[3,5-dichloro-4-phenyl-5-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]-3-(1,3-dioxoisoindol-2-yl)-2-(4-methylsulfonylphenyl)propanamide
PubChem CID175185920
Molecular FormulaC31H23Cl2F3N2O6S
Molecular Weight679.50 g/mol
Exact Mass678.06
IUPAC NameN-[3,5-dichloro-4-phenyl-5-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]-3-(1,3-dioxoisoindol-2-yl)-2-(4-methylsulfonylphenyl)propanamide
SMILESCS(=O)(=O)c1ccc(C(CN2C(=O)c3ccccc3C2=O)C(=O)NC2=CC(Cl)=C(c3ccccc3)C(Cl)(OC(F)(F)F)C2)cc1
InChIInChI=1S/C31H23Cl2F3N2O6S/c1-45(42,43)21-13-11-18(12-14-21)24(17-38-28(40)22-9-5-6-10-23(22)29(38)41)27(39)37-20-15-25(32)26(19-7-3-2-4-8-19)30(33,16-20)44-31(34,35)36/h2-15,24H,16-17H2,1H3,(H,37,39)
InChIKeyKZUPLCCHPHARNL-UHFFFAOYSA-N
XLogP6.00
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.50
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-[5-chloro-4-phenyl-5-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]-3-hydroxy-2-(4-methylsulfonylphenyl)propanamide
CID 175179998
N-[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-3-methoxy-2-(4-methylsulfonylphenyl)propanamide
CID 157046219
N-[4-[[[3,5-dichloro-4-phenyl-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]carbamoylamino]methyl]phenyl]sulfonylacetamide
CID 175338248
N-[3,5-dichloro-1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-phenylcyclohexa-2,4-dien-1-yl]-3-hydroxy-2-(4-methylsulfonylphenyl)propanamide
CID 175174479
methyl (2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoate
CID 70280656
(2S)-3-(1,3-dioxoisoindol-2-yl)-2-(4-methoxyphenyl)propanoic acid
CID 102005725
bis(N-cyclohexylcyclohexanamine);bis((2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoic acid)
CID 155887667
(2S)-N-(1-aminocyclopropyl)-4,4-difluoro-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
CID 71096940
(2S)-N-(1-cyanocyclopropyl)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
CID 10152654
ethyl (2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoate
CID 25228477
4-methylsulfonyl-N-(4-phenylphenyl)benzamide
CID 7998967
1-[bromo-(4-methylsulfonylphenyl)methyl]-4-phenylbenzene
CID 22767119

Frequently Asked Questions

What is the IUPAC name of N-[3,5-dichloro-4-phenyl-5-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]-3-(1,3-dioxoisoindol-2-yl)-2-(4-methylsulfonylphenyl)propanamide?
The IUPAC name of N-[3,5-dichloro-4-phenyl-5-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]-3-(1,3-dioxoisoindol-2-yl)-2-(4-methylsulfonylphenyl)propanamide (CID 175185920) is N-[3,5-dichloro-4-phenyl-5-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]-3-(1,3-dioxoisoindol-2-yl)-2-(4-methylsulfonylphenyl)propanamide.
What is the SMILES notation for N-[3,5-dichloro-4-phenyl-5-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]-3-(1,3-dioxoisoindol-2-yl)-2-(4-methylsulfonylphenyl)propanamide?
The canonical SMILES for N-[3,5-dichloro-4-phenyl-5-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]-3-(1,3-dioxoisoindol-2-yl)-2-(4-methylsulfonylphenyl)propanamide is CS(=O)(=O)c1ccc(C(CN2C(=O)c3ccccc3C2=O)C(=O)NC2=CC(Cl)=C(c3ccccc3)C(Cl)(OC(F)(F)F)C2)cc1.
What is the InChIKey of N-[3,5-dichloro-4-phenyl-5-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]-3-(1,3-dioxoisoindol-2-yl)-2-(4-methylsulfonylphenyl)propanamide?
The InChIKey is KZUPLCCHPHARNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23Cl2F3N2O6S/c1-45(42,43)21-13-11-18(12-14-21)24(17-38-28(40)22-9-5-6-10-23(22)29(38)41)27(39)37-20-15-25(32)26(19-7-3-2-4-8-19)30(33,16-20)44-31(34,35)36/h2-15,24H,16-17H2,1H3,(H,37,39).
What are the key properties of N-[3,5-dichloro-4-phenyl-5-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]-3-(1,3-dioxoisoindol-2-yl)-2-(4-methylsulfonylphenyl)propanamide?
N-[3,5-dichloro-4-phenyl-5-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]-3-(1,3-dioxoisoindol-2-yl)-2-(4-methylsulfonylphenyl)propanamide has a molecular weight of 679.50 g/mol, XLogP of 6.00, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-dichloro-4-phenyl-5-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]-3-(1,3-dioxoisoindol-2-yl)-2-(4-methylsulfonylphenyl)propanamide is sourced from PubChem (CID 175185920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).