2-[(3R)-1-(2-tert-butylsulfinyl-1-cyclopropylethyl)-6-(4-chloro-3-fluorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetaldehyde;chlorobenzene;methanol;2-methoxy-4-(methylamino)benzaldehyde

C39H51Cl2FN2O6S — CID 144692778

IUPAC2-[(3R)-1-(2-tert-butylsulfinyl-1-cyclopropylethyl)-6-(4-chloro-3-fluorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetaldehyde;chlorobenzene;methanol;2-methoxy-4-(methylamino)benzaldehyde
SMILESCC(C)(C)S(=O)CC(C1CC1)N1C(=O)[C@@](C)(CC=O)CCC1c1ccc(Cl)c(F)c1.CNc1ccc(C=O)c(OC)c1.CO.Clc1ccccc1
InChIInChI=1S/C23H31ClFNO3S.C9H11NO2.C6H5Cl.CH4O/c1-22(2,3)30(29)14-20(15-5-6-15)26-19(16-7-8-17(24)18(25)13-16)9-10-23(4,11-12-27)21(26)28;1-10-8-4-3-7(6-11)9(5-8)12-2;7-6-4-2-1-3-5-6;1-2/h7-8,12-13,15,19-20H,5-6,9-11,14H2,1-4H3;3-6,10H,1-2H3;1-5H;2H,1H3/t19?,20?,23-,30?;;;/m1.../s1
InChIKeyLDTFDZPHECZKEC-ZCLZFFASSA-N
MW765.82 g/mol
LogP8.56
Rot. Bonds10

About 2-[(3R)-1-(2-tert-butylsulfinyl-1-cyclopropylethyl)-6-(4-chloro-3-fluorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetaldehyde;chlorobenzene;methanol;2-methoxy-4-(methylamino)benzaldehyde

2-[(3R)-1-(2-tert-butylsulfinyl-1-cyclopropylethyl)-6-(4-chloro-3-fluorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetaldehyde;chlorobenzene;methanol;2-methoxy-4-(methylamino)benzaldehyde (PubChem CID 144692778) has the molecular formula C39H51Cl2FN2O6S and a molecular weight of 765.82 g/mol. Its IUPAC name is 2-[(3R)-1-(2-tert-butylsulfinyl-1-cyclopropylethyl)-6-(4-chloro-3-fluorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetaldehyde;chlorobenzene;methanol;2-methoxy-4-(methylamino)benzaldehyde.

Molecular Properties

Compound Name2-[(3R)-1-(2-tert-butylsulfinyl-1-cyclopropylethyl)-6-(4-chloro-3-fluorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetaldehyde;chlorobenzene;methanol;2-methoxy-4-(methylamino)benzaldehyde
PubChem CID144692778
Molecular FormulaC39H51Cl2FN2O6S
Molecular Weight765.82 g/mol
Exact Mass764.28
IUPAC Name2-[(3R)-1-(2-tert-butylsulfinyl-1-cyclopropylethyl)-6-(4-chloro-3-fluorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetaldehyde;chlorobenzene;methanol;2-methoxy-4-(methylamino)benzaldehyde
SMILESCC(C)(C)S(=O)CC(C1CC1)N1C(=O)[C@@](C)(CC=O)CCC1c1ccc(Cl)c(F)c1.CNc1ccc(C=O)c(OC)c1.CO.Clc1ccccc1
InChIInChI=1S/C23H31ClFNO3S.C9H11NO2.C6H5Cl.CH4O/c1-22(2,3)30(29)14-20(15-5-6-15)26-19(16-7-8-17(24)18(25)13-16)9-10-23(4,11-12-27)21(26)28;1-10-8-4-3-7(6-11)9(5-8)12-2;7-6-4-2-1-3-5-6;1-2/h7-8,12-13,15,19-20H,5-6,9-11,14H2,1-4H3;3-6,10H,1-2H3;1-5H;2H,1H3/t19?,20?,23-,30?;;;/m1.../s1
InChIKeyLDTFDZPHECZKEC-ZCLZFFASSA-N
XLogP8.56
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.82
LogP ≤ 58.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-(2-tert-butylsulfinyl-1-cyclopropylethyl)-6-(4-chloro-3-fluorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetaldehyde;chlorobenzene;methanol;2-methoxy-4-(methylamino)benzaldehyde?
The IUPAC name of 2-[(3R)-1-(2-tert-butylsulfinyl-1-cyclopropylethyl)-6-(4-chloro-3-fluorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetaldehyde;chlorobenzene;methanol;2-methoxy-4-(methylamino)benzaldehyde (CID 144692778) is 2-[(3R)-1-(2-tert-butylsulfinyl-1-cyclopropylethyl)-6-(4-chloro-3-fluorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetaldehyde;chlorobenzene;methanol;2-methoxy-4-(methylamino)benzaldehyde.
What is the SMILES notation for 2-[(3R)-1-(2-tert-butylsulfinyl-1-cyclopropylethyl)-6-(4-chloro-3-fluorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetaldehyde;chlorobenzene;methanol;2-methoxy-4-(methylamino)benzaldehyde?
The canonical SMILES for 2-[(3R)-1-(2-tert-butylsulfinyl-1-cyclopropylethyl)-6-(4-chloro-3-fluorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetaldehyde;chlorobenzene;methanol;2-methoxy-4-(methylamino)benzaldehyde is CC(C)(C)S(=O)CC(C1CC1)N1C(=O)[C@@](C)(CC=O)CCC1c1ccc(Cl)c(F)c1.CNc1ccc(C=O)c(OC)c1.CO.Clc1ccccc1.
What is the InChIKey of 2-[(3R)-1-(2-tert-butylsulfinyl-1-cyclopropylethyl)-6-(4-chloro-3-fluorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetaldehyde;chlorobenzene;methanol;2-methoxy-4-(methylamino)benzaldehyde?
The InChIKey is LDTFDZPHECZKEC-ZCLZFFASSA-N. The full InChI is InChI=1S/C23H31ClFNO3S.C9H11NO2.C6H5Cl.CH4O/c1-22(2,3)30(29)14-20(15-5-6-15)26-19(16-7-8-17(24)18(25)13-16)9-10-23(4,11-12-27)21(26)28;1-10-8-4-3-7(6-11)9(5-8)12-2;7-6-4-2-1-3-5-6;1-2/h7-8,12-13,15,19-20H,5-6,9-11,14H2,1-4H3;3-6,10H,1-2H3;1-5H;2H,1H3/t19?,20?,23-,30?;;;/m1.../s1.
What are the key properties of 2-[(3R)-1-(2-tert-butylsulfinyl-1-cyclopropylethyl)-6-(4-chloro-3-fluorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetaldehyde;chlorobenzene;methanol;2-methoxy-4-(methylamino)benzaldehyde?
2-[(3R)-1-(2-tert-butylsulfinyl-1-cyclopropylethyl)-6-(4-chloro-3-fluorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetaldehyde;chlorobenzene;methanol;2-methoxy-4-(methylamino)benzaldehyde has a molecular weight of 765.82 g/mol, XLogP of 8.56, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1-(2-tert-butylsulfinyl-1-cyclopropylethyl)-6-(4-chloro-3-fluorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetaldehyde;chlorobenzene;methanol;2-methoxy-4-(methylamino)benzaldehyde is sourced from PubChem (CID 144692778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).