N-[2-chloro-4-[5-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide

C31H29ClF3N5OS — CID 133242554

About N-[2-chloro-4-[5-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide

N-[2-chloro-4-[5-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide (PubChem CID 133242554) has the molecular formula C31H29ClF3N5OS and a molecular weight of 612.12 g/mol. Its IUPAC name is N-[2-chloro-4-[5-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[2-chloro-4-[5-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide
• PubChem CID: 133242554
• Molecular Formula: C31H29ClF3N5OS
• Molecular Weight: 612.12 g/mol
• Exact Mass: 611.17
• IUPAC Name: N-[2-chloro-4-[5-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide
• SMILES: Cc1cc(C2C(c3ccccn3)NC(=S)N2c2ccc(NC(=O)C(C)C)c(Cl)c2)c(C)n1-c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C31H29ClF3N5OS/c1-17(2)29(41)37-25-12-11-22(16-24(25)32)40-28(27(38-30(40)42)26-10-5-6-13-36-26)23-14-18(3)39(19(23)4)21-9-7-8-20(15-21)31(33,34)35/h5-17,27-28H,1-4H3,(H,37,41)(H,38,42)
• InChIKey: PHMZHYNQNWDENS-UHFFFAOYSA-N
• XLogP: 7.93
• TPSA: 62.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.12
LogP ≤ 5	7.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-[5-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide?

The IUPAC name of N-[2-chloro-4-[5-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide (CID 133242554) is N-[2-chloro-4-[5-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide.

What is the SMILES notation for N-[2-chloro-4-[5-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide?

The canonical SMILES for N-[2-chloro-4-[5-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide is Cc1cc(C2C(c3ccccn3)NC(=S)N2c2ccc(NC(=O)C(C)C)c(Cl)c2)c(C)n1-c1cccc(C(F)(F)F)c1.

What is the InChIKey of N-[2-chloro-4-[5-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide?

The InChIKey is PHMZHYNQNWDENS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29ClF3N5OS/c1-17(2)29(41)37-25-12-11-22(16-24(25)32)40-28(27(38-30(40)42)26-10-5-6-13-36-26)23-14-18(3)39(19(23)4)21-9-7-8-20(15-21)31(33,34)35/h5-17,27-28H,1-4H3,(H,37,41)(H,38,42).

What are the key properties of N-[2-chloro-4-[5-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide?

N-[2-chloro-4-[5-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide has a molecular weight of 612.12 g/mol, XLogP of 7.93, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-4-[5-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide is sourced from PubChem (CID 133242554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).