3-[3-(4-chlorophenyl)phenyl]-2-[[4-(cyclohexylmethoxy)phenyl]sulfanylamino]-3,3-difluoropropanal

C28H28ClF2NO2S — CID 142387496

IUPAC3-[3-(4-chlorophenyl)phenyl]-2-[[4-(cyclohexylmethoxy)phenyl]sulfanylamino]-3,3-difluoropropanal
SMILESO=CC(NSc1ccc(OCC2CCCCC2)cc1)C(F)(F)c1cccc(-c2ccc(Cl)cc2)c1
InChIInChI=1S/C28H28ClF2NO2S/c29-24-11-9-21(10-12-24)22-7-4-8-23(17-22)28(30,31)27(18-33)32-35-26-15-13-25(14-16-26)34-19-20-5-2-1-3-6-20/h4,7-18,20,27,32H,1-3,5-6,19H2
InChIKeyOGGKOZWOAMJOPZ-UHFFFAOYSA-N
MW516.05 g/mol
LogP7.92
Rot. Bonds10

About 3-[3-(4-chlorophenyl)phenyl]-2-[[4-(cyclohexylmethoxy)phenyl]sulfanylamino]-3,3-difluoropropanal

3-[3-(4-chlorophenyl)phenyl]-2-[[4-(cyclohexylmethoxy)phenyl]sulfanylamino]-3,3-difluoropropanal (PubChem CID 142387496) has the molecular formula C28H28ClF2NO2S and a molecular weight of 516.05 g/mol. Its IUPAC name is 3-[3-(4-chlorophenyl)phenyl]-2-[[4-(cyclohexylmethoxy)phenyl]sulfanylamino]-3,3-difluoropropanal.

Molecular Properties

Compound Name3-[3-(4-chlorophenyl)phenyl]-2-[[4-(cyclohexylmethoxy)phenyl]sulfanylamino]-3,3-difluoropropanal
PubChem CID142387496
Molecular FormulaC28H28ClF2NO2S
Molecular Weight516.05 g/mol
Exact Mass515.15
IUPAC Name3-[3-(4-chlorophenyl)phenyl]-2-[[4-(cyclohexylmethoxy)phenyl]sulfanylamino]-3,3-difluoropropanal
SMILESO=CC(NSc1ccc(OCC2CCCCC2)cc1)C(F)(F)c1cccc(-c2ccc(Cl)cc2)c1
InChIInChI=1S/C28H28ClF2NO2S/c29-24-11-9-21(10-12-24)22-7-4-8-23(17-22)28(30,31)27(18-33)32-35-26-15-13-25(14-16-26)34-19-20-5-2-1-3-6-20/h4,7-18,20,27,32H,1-3,5-6,19H2
InChIKeyOGGKOZWOAMJOPZ-UHFFFAOYSA-N
XLogP7.92
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.05
LogP ≤ 57.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[4-(cyclohexylmethoxy)phenyl]sulfanylamino]-3,3-difluoro-3-(4-phenylphenyl)propanal;1-methylpiperidin-4-amine
CID 142387513
1-(cyclohexylmethoxy)-4-phenylbenzene
CID 59950067
3-(4-chloro-3-methoxyphenyl)-2-[(6-cyclopentyloxynaphthalen-2-yl)sulfanylamino]-3,3-difluoropropanal;1-methylpiperidin-4-amine
CID 142387694
tert-butyl N-[1-[3-[4-(4-chlorophenyl)phenyl]-2-[[2-[4-(cyclohexylmethoxy)phenyl]-2-oxoacetyl]amino]-3,3-difluoropropanoyl]piperidin-4-yl]carbamate
CID 135175715
N-[1-(4-chlorophenyl)-1,1-difluoro-3-oxo-3-pyrrolidin-1-ylpropan-2-yl]-4-(cyclohexylmethoxy)benzenesulfonamide
CID 135176137
N-[(2S)-3-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-1-[4-(4-chlorophenyl)-3-methoxyphenyl]-1,1-difluoro-3-oxopropan-2-yl]-4-(cyclohexylmethoxy)benzenesulfonamide
CID 146201699
[(1S)-2-[[(2R)-3-(4-aminopiperidin-1-yl)-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]amino]-1-[4-(cyclohexylmethoxy)phenyl]-2-oxoethyl] 2,2,2-trifluoroacetate
CID 146196669
[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenoxy]methylcycloheptane
CID 118362241
N-[3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-2-[4-(cyclohexylmethoxy)phenyl]-2-hydroxyacetamide
CID 146196086
4-aminopiperidine-1-carbaldehyde;4-(4-chlorophenyl)phenol;1-[4-(cyclohexylmethoxy)phenyl]sulfanylpiperidine;ethane
CID 142599155
tert-butyl N-[1-[3-(4-chlorophenyl)-2-[[4-(cyclohexylmethoxy)phenyl]sulfonylamino]-3,3-difluoropropanoyl]piperidin-4-yl]carbamate
CID 135175141
3-[4-(4-chlorophenyl)phenyl]-2-[(6-cyclopentyloxynaphthalen-2-yl)sulfanylamino]-3,3-difluoro-1-piperazin-1-ylpropan-1-one
CID 142387623

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-chlorophenyl)phenyl]-2-[[4-(cyclohexylmethoxy)phenyl]sulfanylamino]-3,3-difluoropropanal?
The IUPAC name of 3-[3-(4-chlorophenyl)phenyl]-2-[[4-(cyclohexylmethoxy)phenyl]sulfanylamino]-3,3-difluoropropanal (CID 142387496) is 3-[3-(4-chlorophenyl)phenyl]-2-[[4-(cyclohexylmethoxy)phenyl]sulfanylamino]-3,3-difluoropropanal.
What is the SMILES notation for 3-[3-(4-chlorophenyl)phenyl]-2-[[4-(cyclohexylmethoxy)phenyl]sulfanylamino]-3,3-difluoropropanal?
The canonical SMILES for 3-[3-(4-chlorophenyl)phenyl]-2-[[4-(cyclohexylmethoxy)phenyl]sulfanylamino]-3,3-difluoropropanal is O=CC(NSc1ccc(OCC2CCCCC2)cc1)C(F)(F)c1cccc(-c2ccc(Cl)cc2)c1.
What is the InChIKey of 3-[3-(4-chlorophenyl)phenyl]-2-[[4-(cyclohexylmethoxy)phenyl]sulfanylamino]-3,3-difluoropropanal?
The InChIKey is OGGKOZWOAMJOPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClF2NO2S/c29-24-11-9-21(10-12-24)22-7-4-8-23(17-22)28(30,31)27(18-33)32-35-26-15-13-25(14-16-26)34-19-20-5-2-1-3-6-20/h4,7-18,20,27,32H,1-3,5-6,19H2.
What are the key properties of 3-[3-(4-chlorophenyl)phenyl]-2-[[4-(cyclohexylmethoxy)phenyl]sulfanylamino]-3,3-difluoropropanal?
3-[3-(4-chlorophenyl)phenyl]-2-[[4-(cyclohexylmethoxy)phenyl]sulfanylamino]-3,3-difluoropropanal has a molecular weight of 516.05 g/mol, XLogP of 7.92, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-chlorophenyl)phenyl]-2-[[4-(cyclohexylmethoxy)phenyl]sulfanylamino]-3,3-difluoropropanal is sourced from PubChem (CID 142387496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).