(4R,5R)-1-[3-chloro-4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]phenyl]-5-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione

C34H35ClF3N5S — CID 125081602

About (4R,5R)-1-[3-chloro-4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]phenyl]-5-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione

(4R,5R)-1-[3-chloro-4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]phenyl]-5-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 125081602) has the molecular formula C34H35ClF3N5S and a molecular weight of 638.20 g/mol. Its IUPAC name is (4R,5R)-1-[3-chloro-4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]phenyl]-5-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: (4R,5R)-1-[3-chloro-4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]phenyl]-5-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 125081602
• Molecular Formula: C34H35ClF3N5S
• Molecular Weight: 638.20 g/mol
• Exact Mass: 637.23
• IUPAC Name: (4R,5R)-1-[3-chloro-4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]phenyl]-5-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(N3C[C@H](C)C[C@@H](C)C3)c(Cl)c2)c(C)n1-c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C34H35ClF3N5S/c1-20-14-21(2)19-41(18-20)30-12-11-26(17-28(30)35)43-32(31(40-33(43)44)29-10-5-6-13-39-29)27-15-22(3)42(23(27)4)25-9-7-8-24(16-25)34(36,37)38/h5-13,15-17,20-21,31-32H,14,18-19H2,1-4H3,(H,40,44)/t20-,21-,31+,32-/m1/s1
• InChIKey: YSDYQDGQUZAJJI-BAGWDXEUSA-N
• XLogP: 8.82
• TPSA: 36.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.20
LogP ≤ 5	8.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-1-[3-chloro-4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]phenyl]-5-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of (4R,5R)-1-[3-chloro-4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]phenyl]-5-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione (CID 125081602) is (4R,5R)-1-[3-chloro-4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]phenyl]-5-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione.

What is the SMILES notation for (4R,5R)-1-[3-chloro-4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]phenyl]-5-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The canonical SMILES for (4R,5R)-1-[3-chloro-4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]phenyl]-5-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione is Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(N3C[C@H](C)C[C@@H](C)C3)c(Cl)c2)c(C)n1-c1cccc(C(F)(F)F)c1.

What is the InChIKey of (4R,5R)-1-[3-chloro-4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]phenyl]-5-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The InChIKey is YSDYQDGQUZAJJI-BAGWDXEUSA-N. The full InChI is InChI=1S/C34H35ClF3N5S/c1-20-14-21(2)19-41(18-20)30-12-11-26(17-28(30)35)43-32(31(40-33(43)44)29-10-5-6-13-39-29)27-15-22(3)42(23(27)4)25-9-7-8-24(16-25)34(36,37)38/h5-13,15-17,20-21,31-32H,14,18-19H2,1-4H3,(H,40,44)/t20-,21-,31+,32-/m1/s1.

What are the key properties of (4R,5R)-1-[3-chloro-4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]phenyl]-5-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione?

(4R,5R)-1-[3-chloro-4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]phenyl]-5-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 638.20 g/mol, XLogP of 8.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R)-1-[3-chloro-4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]phenyl]-5-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 125081602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).