2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-(2-hydroxybutylamino)-3-pyridinyl]-N,2-dimethylpropanamide

C28H28ClF6N3O2 — CID 87304199

About 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-(2-hydroxybutylamino)-3-pyridinyl]-N,2-dimethylpropanamide

2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-(2-hydroxybutylamino)-3-pyridinyl]-N,2-dimethylpropanamide (PubChem CID 87304199) has the molecular formula C28H28ClF6N3O2 and a molecular weight of 587.99 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-(2-hydroxybutylamino)-3-pyridinyl]-N,2-dimethylpropanamide.

Molecular Properties

• Compound Name: 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-(2-hydroxybutylamino)-3-pyridinyl]-N,2-dimethylpropanamide
• PubChem CID: 87304199
• Molecular Formula: C28H28ClF6N3O2
• Molecular Weight: 587.99 g/mol
• Exact Mass: 587.18
• IUPAC Name: 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-(2-hydroxybutylamino)-3-pyridinyl]-N,2-dimethylpropanamide
• SMILES: CCC(O)CNc1cc(-c2ccccc2Cl)c(N(C)C(=O)C(C)(C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cn1
• InChI: InChI=1S/C28H28ClF6N3O2/c1-5-19(39)14-36-24-13-21(20-8-6-7-9-22(20)29)23(15-37-24)38(4)25(40)26(2,3)16-10-17(27(30,31)32)12-18(11-16)28(33,34)35/h6-13,15,19,39H,5,14H2,1-4H3,(H,36,37)
• InChIKey: MQMVZXGQVFMBSD-UHFFFAOYSA-N
• XLogP: 7.56
• TPSA: 65.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.99
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-(2-hydroxybutylamino)-3-pyridinyl]-N,2-dimethylpropanamide?

The IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-(2-hydroxybutylamino)-3-pyridinyl]-N,2-dimethylpropanamide (CID 87304199) is 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-(2-hydroxybutylamino)-3-pyridinyl]-N,2-dimethylpropanamide.

What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-(2-hydroxybutylamino)-3-pyridinyl]-N,2-dimethylpropanamide?

The canonical SMILES for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-(2-hydroxybutylamino)-3-pyridinyl]-N,2-dimethylpropanamide is CCC(O)CNc1cc(-c2ccccc2Cl)c(N(C)C(=O)C(C)(C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cn1.

What is the InChIKey of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-(2-hydroxybutylamino)-3-pyridinyl]-N,2-dimethylpropanamide?

The InChIKey is MQMVZXGQVFMBSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClF6N3O2/c1-5-19(39)14-36-24-13-21(20-8-6-7-9-22(20)29)23(15-37-24)38(4)25(40)26(2,3)16-10-17(27(30,31)32)12-18(11-16)28(33,34)35/h6-13,15,19,39H,5,14H2,1-4H3,(H,36,37).

What are the key properties of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-(2-hydroxybutylamino)-3-pyridinyl]-N,2-dimethylpropanamide?

2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-(2-hydroxybutylamino)-3-pyridinyl]-N,2-dimethylpropanamide has a molecular weight of 587.99 g/mol, XLogP of 7.56, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-(2-hydroxybutylamino)-3-pyridinyl]-N,2-dimethylpropanamide is sourced from PubChem (CID 87304199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).