tert-butyl (3R)-3-[(dimethylamino)methyl]pyrrolidine-1-carboxylate;2-[(6-cyclopentyloxynaphthalen-2-yl)sulfanylamino]-3,3-difluoro-3-[3-methoxy-4-(4-methylphenyl)phenyl]propanal

C44H55F2N3O5S — CID 142387493

IUPACtert-butyl (3R)-3-[(dimethylamino)methyl]pyrrolidine-1-carboxylate;2-[(6-cyclopentyloxynaphthalen-2-yl)sulfanylamino]-3,3-difluoro-3-[3-methoxy-4-(4-methylphenyl)phenyl]propanal
SMILESCN(C)C[C@H]1CCN(C(=O)OC(C)(C)C)C1.COc1cc(C(F)(F)C(C=O)NSc2ccc3cc(OC4CCCC4)ccc3c2)ccc1-c1ccc(C)cc1
InChIInChI=1S/C32H31F2NO3S.C12H24N2O2/c1-21-7-9-22(10-8-21)29-16-13-25(19-30(29)37-2)32(33,34)31(20-36)35-39-28-15-12-23-17-27(14-11-24(23)18-28)38-26-5-3-4-6-26;1-12(2,3)16-11(15)14-7-6-10(9-14)8-13(4)5/h7-20,26,31,35H,3-6H2,1-2H3;10H,6-9H2,1-5H3/t;10-/m.1/s1
InChIKeyZZXMLHNZDFHFCH-RLGBJRSSSA-N
MW776.00 g/mol
LogP9.91
Rot. Bonds12

About tert-butyl (3R)-3-[(dimethylamino)methyl]pyrrolidine-1-carboxylate;2-[(6-cyclopentyloxynaphthalen-2-yl)sulfanylamino]-3,3-difluoro-3-[3-methoxy-4-(4-methylphenyl)phenyl]propanal

tert-butyl (3R)-3-[(dimethylamino)methyl]pyrrolidine-1-carboxylate;2-[(6-cyclopentyloxynaphthalen-2-yl)sulfanylamino]-3,3-difluoro-3-[3-methoxy-4-(4-methylphenyl)phenyl]propanal (PubChem CID 142387493) has the molecular formula C44H55F2N3O5S and a molecular weight of 776.00 g/mol. Its IUPAC name is tert-butyl (3R)-3-[(dimethylamino)methyl]pyrrolidine-1-carboxylate;2-[(6-cyclopentyloxynaphthalen-2-yl)sulfanylamino]-3,3-difluoro-3-[3-methoxy-4-(4-methylphenyl)phenyl]propanal.

Molecular Properties

Compound Nametert-butyl (3R)-3-[(dimethylamino)methyl]pyrrolidine-1-carboxylate;2-[(6-cyclopentyloxynaphthalen-2-yl)sulfanylamino]-3,3-difluoro-3-[3-methoxy-4-(4-methylphenyl)phenyl]propanal
PubChem CID142387493
Molecular FormulaC44H55F2N3O5S
Molecular Weight776.00 g/mol
Exact Mass775.38
IUPAC Nametert-butyl (3R)-3-[(dimethylamino)methyl]pyrrolidine-1-carboxylate;2-[(6-cyclopentyloxynaphthalen-2-yl)sulfanylamino]-3,3-difluoro-3-[3-methoxy-4-(4-methylphenyl)phenyl]propanal
SMILESCN(C)C[C@H]1CCN(C(=O)OC(C)(C)C)C1.COc1cc(C(F)(F)C(C=O)NSc2ccc3cc(OC4CCCC4)ccc3c2)ccc1-c1ccc(C)cc1
InChIInChI=1S/C32H31F2NO3S.C12H24N2O2/c1-21-7-9-22(10-8-21)29-16-13-25(19-30(29)37-2)32(33,34)31(20-36)35-39-28-15-12-23-17-27(14-11-24(23)18-28)38-26-5-3-4-6-26;1-12(2,3)16-11(15)14-7-6-10(9-14)8-13(4)5/h7-20,26,31,35H,3-6H2,1-2H3;10H,6-9H2,1-5H3/t;10-/m.1/s1
InChIKeyZZXMLHNZDFHFCH-RLGBJRSSSA-N
XLogP9.91
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.00
LogP ≤ 59.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(4-chloro-3-methoxyphenyl)-2-[(6-cyclopentyloxynaphthalen-2-yl)sulfanylamino]-3,3-difluoropropanal;1-methylpiperidin-4-amine
CID 142387694
3-[4-(4-chlorophenyl)phenyl]-2-[(6-cyclopentyloxynaphthalen-2-yl)sulfanylamino]-3,3-difluoropropanal;3-fluoro-1-methylpiperidine
CID 142387507
tert-butyl N-[1-[3-[4-(4-chlorophenyl)-3-methoxyphenyl]-2-[(6-cyclopentyloxynaphthalen-2-yl)sulfonylamino]-3,3-difluoropropanoyl]piperidin-4-yl]carbamate
CID 146201585
3-[4-(4-chlorophenyl)phenyl]-2-[(6-cyclopentyloxynaphthalen-2-yl)sulfanylamino]-3,3-difluoro-1-piperazin-1-ylpropan-1-one
CID 142387623
tert-butyl N-[1-[3-(4-bromophenyl)-2-[(6-cyclopentyloxynaphthalen-2-yl)sulfanyl-methylamino]-3,3-difluoropropanoyl]piperidin-4-yl]carbamate
CID 142387212
2-[2-methoxy-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenyl]acetic acid
CID 18914169
N-[(2R)-3-(4-aminopiperidin-1-yl)-1-(4-bromo-3-methoxyphenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid
CID 146196619
tert-butyl (3R)-3-[hydroxy-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-yl]methyl]pyrrolidine-1-carboxylate
CID 169066791
tert-butyl 3-[hydroxy-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-yl]methyl]azepane-1-carboxylate
CID 169189980
tert-butyl (3S)-3-[(2,6-dimethyl-4-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate;sulfane
CID 157158385
2-methoxy-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxybenzoic acid
CID 10545874
tert-butyl 3-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidine-1-carboxylate
CID 11726110

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[(dimethylamino)methyl]pyrrolidine-1-carboxylate;2-[(6-cyclopentyloxynaphthalen-2-yl)sulfanylamino]-3,3-difluoro-3-[3-methoxy-4-(4-methylphenyl)phenyl]propanal?
The IUPAC name of tert-butyl (3R)-3-[(dimethylamino)methyl]pyrrolidine-1-carboxylate;2-[(6-cyclopentyloxynaphthalen-2-yl)sulfanylamino]-3,3-difluoro-3-[3-methoxy-4-(4-methylphenyl)phenyl]propanal (CID 142387493) is tert-butyl (3R)-3-[(dimethylamino)methyl]pyrrolidine-1-carboxylate;2-[(6-cyclopentyloxynaphthalen-2-yl)sulfanylamino]-3,3-difluoro-3-[3-methoxy-4-(4-methylphenyl)phenyl]propanal.
What is the SMILES notation for tert-butyl (3R)-3-[(dimethylamino)methyl]pyrrolidine-1-carboxylate;2-[(6-cyclopentyloxynaphthalen-2-yl)sulfanylamino]-3,3-difluoro-3-[3-methoxy-4-(4-methylphenyl)phenyl]propanal?
The canonical SMILES for tert-butyl (3R)-3-[(dimethylamino)methyl]pyrrolidine-1-carboxylate;2-[(6-cyclopentyloxynaphthalen-2-yl)sulfanylamino]-3,3-difluoro-3-[3-methoxy-4-(4-methylphenyl)phenyl]propanal is CN(C)C[C@H]1CCN(C(=O)OC(C)(C)C)C1.COc1cc(C(F)(F)C(C=O)NSc2ccc3cc(OC4CCCC4)ccc3c2)ccc1-c1ccc(C)cc1.
What is the InChIKey of tert-butyl (3R)-3-[(dimethylamino)methyl]pyrrolidine-1-carboxylate;2-[(6-cyclopentyloxynaphthalen-2-yl)sulfanylamino]-3,3-difluoro-3-[3-methoxy-4-(4-methylphenyl)phenyl]propanal?
The InChIKey is ZZXMLHNZDFHFCH-RLGBJRSSSA-N. The full InChI is InChI=1S/C32H31F2NO3S.C12H24N2O2/c1-21-7-9-22(10-8-21)29-16-13-25(19-30(29)37-2)32(33,34)31(20-36)35-39-28-15-12-23-17-27(14-11-24(23)18-28)38-26-5-3-4-6-26;1-12(2,3)16-11(15)14-7-6-10(9-14)8-13(4)5/h7-20,26,31,35H,3-6H2,1-2H3;10H,6-9H2,1-5H3/t;10-/m.1/s1.
What are the key properties of tert-butyl (3R)-3-[(dimethylamino)methyl]pyrrolidine-1-carboxylate;2-[(6-cyclopentyloxynaphthalen-2-yl)sulfanylamino]-3,3-difluoro-3-[3-methoxy-4-(4-methylphenyl)phenyl]propanal?
tert-butyl (3R)-3-[(dimethylamino)methyl]pyrrolidine-1-carboxylate;2-[(6-cyclopentyloxynaphthalen-2-yl)sulfanylamino]-3,3-difluoro-3-[3-methoxy-4-(4-methylphenyl)phenyl]propanal has a molecular weight of 776.00 g/mol, XLogP of 9.91, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[(dimethylamino)methyl]pyrrolidine-1-carboxylate;2-[(6-cyclopentyloxynaphthalen-2-yl)sulfanylamino]-3,3-difluoro-3-[3-methoxy-4-(4-methylphenyl)phenyl]propanal is sourced from PubChem (CID 142387493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).