1-(4-aminopiperidin-1-yl)-3-(4-chloro-3-methoxyphenyl)-3,3-difluoropropan-1-one;S-[4-(cyclohexylmethoxy)phenyl]thiohydroxylamine

C28H38ClF2N3O3S — CID 142387384

IUPAC1-(4-aminopiperidin-1-yl)-3-(4-chloro-3-methoxyphenyl)-3,3-difluoropropan-1-one;S-[4-(cyclohexylmethoxy)phenyl]thiohydroxylamine
SMILESCOc1cc(C(F)(F)CC(=O)N2CCC(N)CC2)ccc1Cl.NSc1ccc(OCC2CCCCC2)cc1
InChIInChI=1S/C15H19ClF2N2O2.C13H19NOS/c1-22-13-8-10(2-3-12(13)16)15(17,18)9-14(21)20-6-4-11(19)5-7-20;14-16-13-8-6-12(7-9-13)15-10-11-4-2-1-3-5-11/h2-3,8,11H,4-7,9,19H2,1H3;6-9,11H,1-5,10,14H2
InChIKeyKTGJOBSDHIQDTJ-UHFFFAOYSA-N
MW570.15 g/mol
LogP6.39
Rot. Bonds8

About 1-(4-aminopiperidin-1-yl)-3-(4-chloro-3-methoxyphenyl)-3,3-difluoropropan-1-one;S-[4-(cyclohexylmethoxy)phenyl]thiohydroxylamine

1-(4-aminopiperidin-1-yl)-3-(4-chloro-3-methoxyphenyl)-3,3-difluoropropan-1-one;S-[4-(cyclohexylmethoxy)phenyl]thiohydroxylamine (PubChem CID 142387384) has the molecular formula C28H38ClF2N3O3S and a molecular weight of 570.15 g/mol. Its IUPAC name is 1-(4-aminopiperidin-1-yl)-3-(4-chloro-3-methoxyphenyl)-3,3-difluoropropan-1-one;S-[4-(cyclohexylmethoxy)phenyl]thiohydroxylamine.

Molecular Properties

Compound Name1-(4-aminopiperidin-1-yl)-3-(4-chloro-3-methoxyphenyl)-3,3-difluoropropan-1-one;S-[4-(cyclohexylmethoxy)phenyl]thiohydroxylamine
PubChem CID142387384
Molecular FormulaC28H38ClF2N3O3S
Molecular Weight570.15 g/mol
Exact Mass569.23
IUPAC Name1-(4-aminopiperidin-1-yl)-3-(4-chloro-3-methoxyphenyl)-3,3-difluoropropan-1-one;S-[4-(cyclohexylmethoxy)phenyl]thiohydroxylamine
SMILESCOc1cc(C(F)(F)CC(=O)N2CCC(N)CC2)ccc1Cl.NSc1ccc(OCC2CCCCC2)cc1
InChIInChI=1S/C15H19ClF2N2O2.C13H19NOS/c1-22-13-8-10(2-3-12(13)16)15(17,18)9-14(21)20-6-4-11(19)5-7-20;14-16-13-8-6-12(7-9-13)15-10-11-4-2-1-3-5-11/h2-3,8,11H,4-7,9,19H2,1H3;6-9,11H,1-5,10,14H2
InChIKeyKTGJOBSDHIQDTJ-UHFFFAOYSA-N
XLogP6.39
TPSA90.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.15
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-aminopiperidin-1-yl)-3-(4-chloro-3-methoxyphenyl)-3,3-difluoropropan-1-one;S-[4-(cyclohexylmethoxy)phenyl]thiohydroxylamine?
The IUPAC name of 1-(4-aminopiperidin-1-yl)-3-(4-chloro-3-methoxyphenyl)-3,3-difluoropropan-1-one;S-[4-(cyclohexylmethoxy)phenyl]thiohydroxylamine (CID 142387384) is 1-(4-aminopiperidin-1-yl)-3-(4-chloro-3-methoxyphenyl)-3,3-difluoropropan-1-one;S-[4-(cyclohexylmethoxy)phenyl]thiohydroxylamine.
What is the SMILES notation for 1-(4-aminopiperidin-1-yl)-3-(4-chloro-3-methoxyphenyl)-3,3-difluoropropan-1-one;S-[4-(cyclohexylmethoxy)phenyl]thiohydroxylamine?
The canonical SMILES for 1-(4-aminopiperidin-1-yl)-3-(4-chloro-3-methoxyphenyl)-3,3-difluoropropan-1-one;S-[4-(cyclohexylmethoxy)phenyl]thiohydroxylamine is COc1cc(C(F)(F)CC(=O)N2CCC(N)CC2)ccc1Cl.NSc1ccc(OCC2CCCCC2)cc1.
What is the InChIKey of 1-(4-aminopiperidin-1-yl)-3-(4-chloro-3-methoxyphenyl)-3,3-difluoropropan-1-one;S-[4-(cyclohexylmethoxy)phenyl]thiohydroxylamine?
The InChIKey is KTGJOBSDHIQDTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClF2N2O2.C13H19NOS/c1-22-13-8-10(2-3-12(13)16)15(17,18)9-14(21)20-6-4-11(19)5-7-20;14-16-13-8-6-12(7-9-13)15-10-11-4-2-1-3-5-11/h2-3,8,11H,4-7,9,19H2,1H3;6-9,11H,1-5,10,14H2.
What are the key properties of 1-(4-aminopiperidin-1-yl)-3-(4-chloro-3-methoxyphenyl)-3,3-difluoropropan-1-one;S-[4-(cyclohexylmethoxy)phenyl]thiohydroxylamine?
1-(4-aminopiperidin-1-yl)-3-(4-chloro-3-methoxyphenyl)-3,3-difluoropropan-1-one;S-[4-(cyclohexylmethoxy)phenyl]thiohydroxylamine has a molecular weight of 570.15 g/mol, XLogP of 6.39, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminopiperidin-1-yl)-3-(4-chloro-3-methoxyphenyl)-3,3-difluoropropan-1-one;S-[4-(cyclohexylmethoxy)phenyl]thiohydroxylamine is sourced from PubChem (CID 142387384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).