2-[[4-(cyclohexylmethoxy)phenyl]sulfanylamino]-3,3-difluoro-3-(4-phenylphenyl)propanal;1-methylpiperidin-4-amine

C34H43F2N3O2S — CID 142387513

IUPAC2-[[4-(cyclohexylmethoxy)phenyl]sulfanylamino]-3,3-difluoro-3-(4-phenylphenyl)propanal;1-methylpiperidin-4-amine
SMILESCN1CCC(N)CC1.O=CC(NSc1ccc(OCC2CCCCC2)cc1)C(F)(F)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C28H29F2NO2S.C6H14N2/c29-28(30,24-13-11-23(12-14-24)22-9-5-2-6-10-22)27(19-32)31-34-26-17-15-25(16-18-26)33-20-21-7-3-1-4-8-21;1-8-4-2-6(7)3-5-8/h2,5-6,9-19,21,27,31H,1,3-4,7-8,20H2;6H,2-5,7H2,1H3
InChIKeyOQQCUOVHICAJQF-UHFFFAOYSA-N
MW595.80 g/mol
LogP7.31
Rot. Bonds10

About 2-[[4-(cyclohexylmethoxy)phenyl]sulfanylamino]-3,3-difluoro-3-(4-phenylphenyl)propanal;1-methylpiperidin-4-amine

2-[[4-(cyclohexylmethoxy)phenyl]sulfanylamino]-3,3-difluoro-3-(4-phenylphenyl)propanal;1-methylpiperidin-4-amine (PubChem CID 142387513) has the molecular formula C34H43F2N3O2S and a molecular weight of 595.80 g/mol. Its IUPAC name is 2-[[4-(cyclohexylmethoxy)phenyl]sulfanylamino]-3,3-difluoro-3-(4-phenylphenyl)propanal;1-methylpiperidin-4-amine.

Molecular Properties

Compound Name2-[[4-(cyclohexylmethoxy)phenyl]sulfanylamino]-3,3-difluoro-3-(4-phenylphenyl)propanal;1-methylpiperidin-4-amine
PubChem CID142387513
Molecular FormulaC34H43F2N3O2S
Molecular Weight595.80 g/mol
Exact Mass595.30
IUPAC Name2-[[4-(cyclohexylmethoxy)phenyl]sulfanylamino]-3,3-difluoro-3-(4-phenylphenyl)propanal;1-methylpiperidin-4-amine
SMILESCN1CCC(N)CC1.O=CC(NSc1ccc(OCC2CCCCC2)cc1)C(F)(F)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C28H29F2NO2S.C6H14N2/c29-28(30,24-13-11-23(12-14-24)22-9-5-2-6-10-22)27(19-32)31-34-26-17-15-25(16-18-26)33-20-21-7-3-1-4-8-21;1-8-4-2-6(7)3-5-8/h2,5-6,9-19,21,27,31H,1,3-4,7-8,20H2;6H,2-5,7H2,1H3
InChIKeyOQQCUOVHICAJQF-UHFFFAOYSA-N
XLogP7.31
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.80
LogP ≤ 57.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

3-[3-(4-chlorophenyl)phenyl]-2-[[4-(cyclohexylmethoxy)phenyl]sulfanylamino]-3,3-difluoropropanal
CID 142387496
3-(4-chloro-3-methoxyphenyl)-2-[(6-cyclopentyloxynaphthalen-2-yl)sulfanylamino]-3,3-difluoropropanal;1-methylpiperidin-4-amine
CID 142387694
1-(cyclohexylmethoxy)-4-phenylbenzene
CID 59950067
N-[(2R)-3-(4-aminopiperidin-1-yl)-1,1-difluoro-3-oxo-1-(4-phenoxyphenyl)propan-2-yl]-4-(cyclohexylmethoxy)benzenesulfonamide
CID 135176201
[(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-aminopiperidine-1-carbaldehyde;4-(4-chlorophenyl)phenol;1-[4-(cyclohexylmethoxy)phenyl]sulfanylpiperidine;ethane
CID 142599155
tert-butyl N-[1-[2-[[4-(cyclohexylmethoxy)phenyl]sulfanyl-methylamino]-3,3-difluoro-3-(4-phenoxyphenyl)propanoyl]piperidin-4-yl]carbamate
CID 142387725
N-[(2R)-3-(4-aminopiperidin-1-yl)-1,1-difluoro-3-oxo-1-[4-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]propan-2-yl]-4-(cyclohexylmethoxy)benzenesulfonamide;N-[(2S)-3-(4-aminopiperidin-1-yl)-1,1-difluoro-3-oxo-1-[4-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]propan-2-yl]-4-(cyclohexylmethoxy)benzenesulfonamide
CID 160664271
cyclohexylmethoxybenzene
CID 14399287
5-[4-(cyclohexylmethoxy)phenyl]-1-methyl-2,3-dihydroindole
CID 143575583
N-[(2S)-3-[(3R)-3-aminopyrrolidin-1-yl]-1-(4-chlorophenyl)-1,1-difluoro-3-oxopropan-2-yl]-4-(cyclohexylmethoxy)benzenesulfonamide
CID 135155439
(4-aminopiperidin-1-yl)-[1-[4-(cyclohexylmethoxy)phenyl]sulfanyl-4-[cyclohexyl-[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]methanone
CID 142599131

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(cyclohexylmethoxy)phenyl]sulfanylamino]-3,3-difluoro-3-(4-phenylphenyl)propanal;1-methylpiperidin-4-amine?
The IUPAC name of 2-[[4-(cyclohexylmethoxy)phenyl]sulfanylamino]-3,3-difluoro-3-(4-phenylphenyl)propanal;1-methylpiperidin-4-amine (CID 142387513) is 2-[[4-(cyclohexylmethoxy)phenyl]sulfanylamino]-3,3-difluoro-3-(4-phenylphenyl)propanal;1-methylpiperidin-4-amine.
What is the SMILES notation for 2-[[4-(cyclohexylmethoxy)phenyl]sulfanylamino]-3,3-difluoro-3-(4-phenylphenyl)propanal;1-methylpiperidin-4-amine?
The canonical SMILES for 2-[[4-(cyclohexylmethoxy)phenyl]sulfanylamino]-3,3-difluoro-3-(4-phenylphenyl)propanal;1-methylpiperidin-4-amine is CN1CCC(N)CC1.O=CC(NSc1ccc(OCC2CCCCC2)cc1)C(F)(F)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 2-[[4-(cyclohexylmethoxy)phenyl]sulfanylamino]-3,3-difluoro-3-(4-phenylphenyl)propanal;1-methylpiperidin-4-amine?
The InChIKey is OQQCUOVHICAJQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F2NO2S.C6H14N2/c29-28(30,24-13-11-23(12-14-24)22-9-5-2-6-10-22)27(19-32)31-34-26-17-15-25(16-18-26)33-20-21-7-3-1-4-8-21;1-8-4-2-6(7)3-5-8/h2,5-6,9-19,21,27,31H,1,3-4,7-8,20H2;6H,2-5,7H2,1H3.
What are the key properties of 2-[[4-(cyclohexylmethoxy)phenyl]sulfanylamino]-3,3-difluoro-3-(4-phenylphenyl)propanal;1-methylpiperidin-4-amine?
2-[[4-(cyclohexylmethoxy)phenyl]sulfanylamino]-3,3-difluoro-3-(4-phenylphenyl)propanal;1-methylpiperidin-4-amine has a molecular weight of 595.80 g/mol, XLogP of 7.31, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(cyclohexylmethoxy)phenyl]sulfanylamino]-3,3-difluoro-3-(4-phenylphenyl)propanal;1-methylpiperidin-4-amine is sourced from PubChem (CID 142387513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).