(3R)-3-methyl-1-[6-[[6-[2-(2-methylpropoxy)phenyl]-5-(trifluoromethyl)-2-pyridinyl]amino]sulfanyl-2-pyridinyl]piperidine-3-carboxylic acid

C28H31F3N4O3S — CID 134345753

About (3R)-3-methyl-1-[6-[[6-[2-(2-methylpropoxy)phenyl]-5-(trifluoromethyl)-2-pyridinyl]amino]sulfanyl-2-pyridinyl]piperidine-3-carboxylic acid

(3R)-3-methyl-1-[6-[[6-[2-(2-methylpropoxy)phenyl]-5-(trifluoromethyl)-2-pyridinyl]amino]sulfanyl-2-pyridinyl]piperidine-3-carboxylic acid (PubChem CID 134345753) has the molecular formula C28H31F3N4O3S and a molecular weight of 560.64 g/mol. Its IUPAC name is (3R)-3-methyl-1-[6-[[6-[2-(2-methylpropoxy)phenyl]-5-(trifluoromethyl)-2-pyridinyl]amino]sulfanyl-2-pyridinyl]piperidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3R)-3-methyl-1-[6-[[6-[2-(2-methylpropoxy)phenyl]-5-(trifluoromethyl)-2-pyridinyl]amino]sulfanyl-2-pyridinyl]piperidine-3-carboxylic acid
• PubChem CID: 134345753
• Molecular Formula: C28H31F3N4O3S
• Molecular Weight: 560.64 g/mol
• Exact Mass: 560.21
• IUPAC Name: (3R)-3-methyl-1-[6-[[6-[2-(2-methylpropoxy)phenyl]-5-(trifluoromethyl)-2-pyridinyl]amino]sulfanyl-2-pyridinyl]piperidine-3-carboxylic acid
• SMILES: CC(C)COc1ccccc1-c1nc(NSc2cccc(N3CCC[C@@](C)(C(=O)O)C3)n2)ccc1C(F)(F)F
• InChI: InChI=1S/C28H31F3N4O3S/c1-18(2)16-38-21-9-5-4-8-19(21)25-20(28(29,30)31)12-13-22(32-25)34-39-24-11-6-10-23(33-24)35-15-7-14-27(3,17-35)26(36)37/h4-6,8-13,18H,7,14-17H2,1-3H3,(H,32,34)(H,36,37)/t27-/m1/s1
• InChIKey: RKAUJVFQKCUJGY-HHHXNRCGSA-N
• XLogP: 7.01
• TPSA: 87.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.64
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-3-methyl-1-[6-[[6-[2-(2-methylpropoxy)phenyl]-5-(trifluoromethyl)-2-pyridinyl]amino]sulfanyl-2-pyridinyl]piperidine-3-carboxylic acid?

The IUPAC name of (3R)-3-methyl-1-[6-[[6-[2-(2-methylpropoxy)phenyl]-5-(trifluoromethyl)-2-pyridinyl]amino]sulfanyl-2-pyridinyl]piperidine-3-carboxylic acid (CID 134345753) is (3R)-3-methyl-1-[6-[[6-[2-(2-methylpropoxy)phenyl]-5-(trifluoromethyl)-2-pyridinyl]amino]sulfanyl-2-pyridinyl]piperidine-3-carboxylic acid.

What is the SMILES notation for (3R)-3-methyl-1-[6-[[6-[2-(2-methylpropoxy)phenyl]-5-(trifluoromethyl)-2-pyridinyl]amino]sulfanyl-2-pyridinyl]piperidine-3-carboxylic acid?

The canonical SMILES for (3R)-3-methyl-1-[6-[[6-[2-(2-methylpropoxy)phenyl]-5-(trifluoromethyl)-2-pyridinyl]amino]sulfanyl-2-pyridinyl]piperidine-3-carboxylic acid is CC(C)COc1ccccc1-c1nc(NSc2cccc(N3CCC[C@@](C)(C(=O)O)C3)n2)ccc1C(F)(F)F.

What is the InChIKey of (3R)-3-methyl-1-[6-[[6-[2-(2-methylpropoxy)phenyl]-5-(trifluoromethyl)-2-pyridinyl]amino]sulfanyl-2-pyridinyl]piperidine-3-carboxylic acid?

The InChIKey is RKAUJVFQKCUJGY-HHHXNRCGSA-N. The full InChI is InChI=1S/C28H31F3N4O3S/c1-18(2)16-38-21-9-5-4-8-19(21)25-20(28(29,30)31)12-13-22(32-25)34-39-24-11-6-10-23(33-24)35-15-7-14-27(3,17-35)26(36)37/h4-6,8-13,18H,7,14-17H2,1-3H3,(H,32,34)(H,36,37)/t27-/m1/s1.

What are the key properties of (3R)-3-methyl-1-[6-[[6-[2-(2-methylpropoxy)phenyl]-5-(trifluoromethyl)-2-pyridinyl]amino]sulfanyl-2-pyridinyl]piperidine-3-carboxylic acid?

(3R)-3-methyl-1-[6-[[6-[2-(2-methylpropoxy)phenyl]-5-(trifluoromethyl)-2-pyridinyl]amino]sulfanyl-2-pyridinyl]piperidine-3-carboxylic acid has a molecular weight of 560.64 g/mol, XLogP of 7.01, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-methyl-1-[6-[[6-[2-(2-methylpropoxy)phenyl]-5-(trifluoromethyl)-2-pyridinyl]amino]sulfanyl-2-pyridinyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 134345753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).