N-(4-fluorophenyl)-3-[(4S,5R)-4-pyridin-2-yl-2-sulfanylidene-5-[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]imidazolidin-1-yl]propanamide

C28H23F4N5OS — CID 100691699

About N-(4-fluorophenyl)-3-[(4S,5R)-4-pyridin-2-yl-2-sulfanylidene-5-[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]imidazolidin-1-yl]propanamide

N-(4-fluorophenyl)-3-[(4S,5R)-4-pyridin-2-yl-2-sulfanylidene-5-[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]imidazolidin-1-yl]propanamide (PubChem CID 100691699) has the molecular formula C28H23F4N5OS and a molecular weight of 553.59 g/mol. Its IUPAC name is N-(4-fluorophenyl)-3-[(4S,5R)-4-pyridin-2-yl-2-sulfanylidene-5-[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]imidazolidin-1-yl]propanamide.

Molecular Properties

• Compound Name: N-(4-fluorophenyl)-3-[(4S,5R)-4-pyridin-2-yl-2-sulfanylidene-5-[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]imidazolidin-1-yl]propanamide
• PubChem CID: 100691699
• Molecular Formula: C28H23F4N5OS
• Molecular Weight: 553.59 g/mol
• Exact Mass: 553.16
• IUPAC Name: N-(4-fluorophenyl)-3-[(4S,5R)-4-pyridin-2-yl-2-sulfanylidene-5-[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]imidazolidin-1-yl]propanamide
• SMILES: O=C(CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1cccc(C(F)(F)F)c1)Nc1ccc(F)cc1
• InChI: InChI=1S/C28H23F4N5OS/c29-19-9-11-20(12-10-19)34-24(38)13-16-37-26(25(35-27(37)39)22-7-1-2-14-33-22)23-8-4-15-36(23)21-6-3-5-18(17-21)28(30,31)32/h1-12,14-15,17,25-26H,13,16H2,(H,34,38)(H,35,39)/t25-,26+/m1/s1
• InChIKey: QWQSPAJLCCBYOE-FTJBHMTQSA-N
• XLogP: 6.03
• TPSA: 62.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.59
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-3-[(4S,5R)-4-pyridin-2-yl-2-sulfanylidene-5-[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]imidazolidin-1-yl]propanamide?

The IUPAC name of N-(4-fluorophenyl)-3-[(4S,5R)-4-pyridin-2-yl-2-sulfanylidene-5-[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]imidazolidin-1-yl]propanamide (CID 100691699) is N-(4-fluorophenyl)-3-[(4S,5R)-4-pyridin-2-yl-2-sulfanylidene-5-[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]imidazolidin-1-yl]propanamide.

What is the SMILES notation for N-(4-fluorophenyl)-3-[(4S,5R)-4-pyridin-2-yl-2-sulfanylidene-5-[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]imidazolidin-1-yl]propanamide?

The canonical SMILES for N-(4-fluorophenyl)-3-[(4S,5R)-4-pyridin-2-yl-2-sulfanylidene-5-[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]imidazolidin-1-yl]propanamide is O=C(CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1cccc(C(F)(F)F)c1)Nc1ccc(F)cc1.

What is the InChIKey of N-(4-fluorophenyl)-3-[(4S,5R)-4-pyridin-2-yl-2-sulfanylidene-5-[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]imidazolidin-1-yl]propanamide?

The InChIKey is QWQSPAJLCCBYOE-FTJBHMTQSA-N. The full InChI is InChI=1S/C28H23F4N5OS/c29-19-9-11-20(12-10-19)34-24(38)13-16-37-26(25(35-27(37)39)22-7-1-2-14-33-22)23-8-4-15-36(23)21-6-3-5-18(17-21)28(30,31)32/h1-12,14-15,17,25-26H,13,16H2,(H,34,38)(H,35,39)/t25-,26+/m1/s1.

What are the key properties of N-(4-fluorophenyl)-3-[(4S,5R)-4-pyridin-2-yl-2-sulfanylidene-5-[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]imidazolidin-1-yl]propanamide?

N-(4-fluorophenyl)-3-[(4S,5R)-4-pyridin-2-yl-2-sulfanylidene-5-[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]imidazolidin-1-yl]propanamide has a molecular weight of 553.59 g/mol, XLogP of 6.03, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-fluorophenyl)-3-[(4S,5R)-4-pyridin-2-yl-2-sulfanylidene-5-[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]imidazolidin-1-yl]propanamide is sourced from PubChem (CID 100691699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).