2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2,5-dichlorophenyl)-6-[3-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide

C29H27Cl2F6N3O3 — CID 87304578

About 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2,5-dichlorophenyl)-6-[3-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide

2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2,5-dichlorophenyl)-6-[3-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide (PubChem CID 87304578) has the molecular formula C29H27Cl2F6N3O3 and a molecular weight of 650.45 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2,5-dichlorophenyl)-6-[3-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide.

Molecular Properties

• Compound Name: 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2,5-dichlorophenyl)-6-[3-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide
• PubChem CID: 87304578
• Molecular Formula: C29H27Cl2F6N3O3
• Molecular Weight: 650.45 g/mol
• Exact Mass: 649.13
• IUPAC Name: 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2,5-dichlorophenyl)-6-[3-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide
• SMILES: CN(C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cnc(N2CCC(O)C2CO)cc1-c1cc(Cl)ccc1Cl
• InChI: InChI=1S/C29H27Cl2F6N3O3/c1-27(2,15-8-16(28(32,33)34)10-17(9-15)29(35,36)37)26(43)39(3)22-13-38-25(40-7-6-24(42)23(40)14-41)12-20(22)19-11-18(30)4-5-21(19)31/h4-5,8-13,23-24,41-42H,6-7,14H2,1-3H3
• InChIKey: GUWUDGYZCUCZEQ-UHFFFAOYSA-N
• XLogP: 6.97
• TPSA: 76.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.45
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2,5-dichlorophenyl)-6-[3-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide?

The IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2,5-dichlorophenyl)-6-[3-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide (CID 87304578) is 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2,5-dichlorophenyl)-6-[3-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide.

What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2,5-dichlorophenyl)-6-[3-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide?

The canonical SMILES for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2,5-dichlorophenyl)-6-[3-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide is CN(C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cnc(N2CCC(O)C2CO)cc1-c1cc(Cl)ccc1Cl.

What is the InChIKey of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2,5-dichlorophenyl)-6-[3-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide?

The InChIKey is GUWUDGYZCUCZEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27Cl2F6N3O3/c1-27(2,15-8-16(28(32,33)34)10-17(9-15)29(35,36)37)26(43)39(3)22-13-38-25(40-7-6-24(42)23(40)14-41)12-20(22)19-11-18(30)4-5-21(19)31/h4-5,8-13,23-24,41-42H,6-7,14H2,1-3H3.

What are the key properties of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2,5-dichlorophenyl)-6-[3-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide?

2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2,5-dichlorophenyl)-6-[3-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide has a molecular weight of 650.45 g/mol, XLogP of 6.97, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2,5-dichlorophenyl)-6-[3-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide is sourced from PubChem (CID 87304578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).