3-(4-chloro-3-methoxyphenyl)-2-[(6-cyclopentyloxynaphthalen-2-yl)sulfanylamino]-3,3-difluoropropanal;1-methylpiperidin-4-amine

C31H38ClF2N3O3S — CID 142387694

About 3-(4-chloro-3-methoxyphenyl)-2-[(6-cyclopentyloxynaphthalen-2-yl)sulfanylamino]-3,3-difluoropropanal;1-methylpiperidin-4-amine

3-(4-chloro-3-methoxyphenyl)-2-[(6-cyclopentyloxynaphthalen-2-yl)sulfanylamino]-3,3-difluoropropanal;1-methylpiperidin-4-amine (PubChem CID 142387694) has the molecular formula C31H38ClF2N3O3S and a molecular weight of 606.18 g/mol. Its IUPAC name is 3-(4-chloro-3-methoxyphenyl)-2-[(6-cyclopentyloxynaphthalen-2-yl)sulfanylamino]-3,3-difluoropropanal;1-methylpiperidin-4-amine.

Molecular Properties

• Compound Name: 3-(4-chloro-3-methoxyphenyl)-2-[(6-cyclopentyloxynaphthalen-2-yl)sulfanylamino]-3,3-difluoropropanal;1-methylpiperidin-4-amine
• PubChem CID: 142387694
• Molecular Formula: C31H38ClF2N3O3S
• Molecular Weight: 606.18 g/mol
• Exact Mass: 605.23
• IUPAC Name: 3-(4-chloro-3-methoxyphenyl)-2-[(6-cyclopentyloxynaphthalen-2-yl)sulfanylamino]-3,3-difluoropropanal;1-methylpiperidin-4-amine
• SMILES: CN1CCC(N)CC1.COc1cc(C(F)(F)C(C=O)NSc2ccc3cc(OC4CCCC4)ccc3c2)ccc1Cl
• InChI: InChI=1S/C25H24ClF2NO3S.C6H14N2/c1-31-23-14-18(8-11-22(23)26)25(27,28)24(15-30)29-33-21-10-7-16-12-20(9-6-17(16)13-21)32-19-4-2-3-5-19;1-8-4-2-6(7)3-5-8/h6-15,19,24,29H,2-5H2,1H3;6H,2-5,7H2,1H3
• InChIKey: OIMIPUCWHXVXDW-UHFFFAOYSA-N
• XLogP: 6.82
• TPSA: 76.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.18
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3-methoxyphenyl)-2-[(6-cyclopentyloxynaphthalen-2-yl)sulfanylamino]-3,3-difluoropropanal;1-methylpiperidin-4-amine?

The IUPAC name of 3-(4-chloro-3-methoxyphenyl)-2-[(6-cyclopentyloxynaphthalen-2-yl)sulfanylamino]-3,3-difluoropropanal;1-methylpiperidin-4-amine (CID 142387694) is 3-(4-chloro-3-methoxyphenyl)-2-[(6-cyclopentyloxynaphthalen-2-yl)sulfanylamino]-3,3-difluoropropanal;1-methylpiperidin-4-amine.

What is the SMILES notation for 3-(4-chloro-3-methoxyphenyl)-2-[(6-cyclopentyloxynaphthalen-2-yl)sulfanylamino]-3,3-difluoropropanal;1-methylpiperidin-4-amine?

The canonical SMILES for 3-(4-chloro-3-methoxyphenyl)-2-[(6-cyclopentyloxynaphthalen-2-yl)sulfanylamino]-3,3-difluoropropanal;1-methylpiperidin-4-amine is CN1CCC(N)CC1.COc1cc(C(F)(F)C(C=O)NSc2ccc3cc(OC4CCCC4)ccc3c2)ccc1Cl.

What is the InChIKey of 3-(4-chloro-3-methoxyphenyl)-2-[(6-cyclopentyloxynaphthalen-2-yl)sulfanylamino]-3,3-difluoropropanal;1-methylpiperidin-4-amine?

The InChIKey is OIMIPUCWHXVXDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClF2NO3S.C6H14N2/c1-31-23-14-18(8-11-22(23)26)25(27,28)24(15-30)29-33-21-10-7-16-12-20(9-6-17(16)13-21)32-19-4-2-3-5-19;1-8-4-2-6(7)3-5-8/h6-15,19,24,29H,2-5H2,1H3;6H,2-5,7H2,1H3.

What are the key properties of 3-(4-chloro-3-methoxyphenyl)-2-[(6-cyclopentyloxynaphthalen-2-yl)sulfanylamino]-3,3-difluoropropanal;1-methylpiperidin-4-amine?

3-(4-chloro-3-methoxyphenyl)-2-[(6-cyclopentyloxynaphthalen-2-yl)sulfanylamino]-3,3-difluoropropanal;1-methylpiperidin-4-amine has a molecular weight of 606.18 g/mol, XLogP of 6.82, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-chloro-3-methoxyphenyl)-2-[(6-cyclopentyloxynaphthalen-2-yl)sulfanylamino]-3,3-difluoropropanal;1-methylpiperidin-4-amine is sourced from PubChem (CID 142387694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).