2-[(3R)-3-[(R)-(3-chloro-2-fluorophenyl)-(3-ethoxypropoxy)methyl]piperidin-1-yl]-3-(4,4-difluorocyclohexyl)-N-methylpropan-1-amine

C27H42ClF3N2O2 — CID 68711616

About 2-[(3R)-3-[(R)-(3-chloro-2-fluorophenyl)-(3-ethoxypropoxy)methyl]piperidin-1-yl]-3-(4,4-difluorocyclohexyl)-N-methylpropan-1-amine

2-[(3R)-3-[(R)-(3-chloro-2-fluorophenyl)-(3-ethoxypropoxy)methyl]piperidin-1-yl]-3-(4,4-difluorocyclohexyl)-N-methylpropan-1-amine (PubChem CID 68711616) has the molecular formula C27H42ClF3N2O2 and a molecular weight of 519.09 g/mol. Its IUPAC name is 2-[(3R)-3-[(R)-(3-chloro-2-fluorophenyl)-(3-ethoxypropoxy)methyl]piperidin-1-yl]-3-(4,4-difluorocyclohexyl)-N-methylpropan-1-amine.

Molecular Properties

• Compound Name: 2-[(3R)-3-[(R)-(3-chloro-2-fluorophenyl)-(3-ethoxypropoxy)methyl]piperidin-1-yl]-3-(4,4-difluorocyclohexyl)-N-methylpropan-1-amine
• PubChem CID: 68711616
• Molecular Formula: C27H42ClF3N2O2
• Molecular Weight: 519.09 g/mol
• Exact Mass: 518.29
• IUPAC Name: 2-[(3R)-3-[(R)-(3-chloro-2-fluorophenyl)-(3-ethoxypropoxy)methyl]piperidin-1-yl]-3-(4,4-difluorocyclohexyl)-N-methylpropan-1-amine
• SMILES: CCOCCCO[C@@H](c1cccc(Cl)c1F)[C@@H]1CCCN(C(CNC)CC2CCC(F)(F)CC2)C1
• InChI: InChI=1S/C27H42ClF3N2O2/c1-3-34-15-6-16-35-26(23-8-4-9-24(28)25(23)29)21-7-5-14-33(19-21)22(18-32-2)17-20-10-12-27(30,31)13-11-20/h4,8-9,20-22,26,32H,3,5-7,10-19H2,1-2H3/t21-,22?,26-/m1/s1
• InChIKey: BGXOGRNRWFLMFE-SEWODZQXSA-N
• XLogP: 6.48
• TPSA: 33.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.09
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-[(R)-(3-chloro-2-fluorophenyl)-(3-ethoxypropoxy)methyl]piperidin-1-yl]-3-(4,4-difluorocyclohexyl)-N-methylpropan-1-amine?

The IUPAC name of 2-[(3R)-3-[(R)-(3-chloro-2-fluorophenyl)-(3-ethoxypropoxy)methyl]piperidin-1-yl]-3-(4,4-difluorocyclohexyl)-N-methylpropan-1-amine (CID 68711616) is 2-[(3R)-3-[(R)-(3-chloro-2-fluorophenyl)-(3-ethoxypropoxy)methyl]piperidin-1-yl]-3-(4,4-difluorocyclohexyl)-N-methylpropan-1-amine.

What is the SMILES notation for 2-[(3R)-3-[(R)-(3-chloro-2-fluorophenyl)-(3-ethoxypropoxy)methyl]piperidin-1-yl]-3-(4,4-difluorocyclohexyl)-N-methylpropan-1-amine?

The canonical SMILES for 2-[(3R)-3-[(R)-(3-chloro-2-fluorophenyl)-(3-ethoxypropoxy)methyl]piperidin-1-yl]-3-(4,4-difluorocyclohexyl)-N-methylpropan-1-amine is CCOCCCO[C@@H](c1cccc(Cl)c1F)[C@@H]1CCCN(C(CNC)CC2CCC(F)(F)CC2)C1.

What is the InChIKey of 2-[(3R)-3-[(R)-(3-chloro-2-fluorophenyl)-(3-ethoxypropoxy)methyl]piperidin-1-yl]-3-(4,4-difluorocyclohexyl)-N-methylpropan-1-amine?

The InChIKey is BGXOGRNRWFLMFE-SEWODZQXSA-N. The full InChI is InChI=1S/C27H42ClF3N2O2/c1-3-34-15-6-16-35-26(23-8-4-9-24(28)25(23)29)21-7-5-14-33(19-21)22(18-32-2)17-20-10-12-27(30,31)13-11-20/h4,8-9,20-22,26,32H,3,5-7,10-19H2,1-2H3/t21-,22?,26-/m1/s1.

What are the key properties of 2-[(3R)-3-[(R)-(3-chloro-2-fluorophenyl)-(3-ethoxypropoxy)methyl]piperidin-1-yl]-3-(4,4-difluorocyclohexyl)-N-methylpropan-1-amine?

2-[(3R)-3-[(R)-(3-chloro-2-fluorophenyl)-(3-ethoxypropoxy)methyl]piperidin-1-yl]-3-(4,4-difluorocyclohexyl)-N-methylpropan-1-amine has a molecular weight of 519.09 g/mol, XLogP of 6.48, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R)-3-[(R)-(3-chloro-2-fluorophenyl)-(3-ethoxypropoxy)methyl]piperidin-1-yl]-3-(4,4-difluorocyclohexyl)-N-methylpropan-1-amine is sourced from PubChem (CID 68711616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).