(3R)-1-buta-1,3-dien-2-ylsulfanyl-N-[(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]pyrrolidine-3-carboxamide

C22H27Cl2FN2OS — CID 170580201

About (3R)-1-buta-1,3-dien-2-ylsulfanyl-N-[(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]pyrrolidine-3-carboxamide

(3R)-1-buta-1,3-dien-2-ylsulfanyl-N-[(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]pyrrolidine-3-carboxamide (PubChem CID 170580201) has the molecular formula C22H27Cl2FN2OS and a molecular weight of 457.44 g/mol. Its IUPAC name is (3R)-1-buta-1,3-dien-2-ylsulfanyl-N-[(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]pyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-1-buta-1,3-dien-2-ylsulfanyl-N-[(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]pyrrolidine-3-carboxamide
• PubChem CID: 170580201
• Molecular Formula: C22H27Cl2FN2OS
• Molecular Weight: 457.44 g/mol
• Exact Mass: 456.12
• IUPAC Name: (3R)-1-buta-1,3-dien-2-ylsulfanyl-N-[(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]pyrrolidine-3-carboxamide
• SMILES: C=CC(=C)SN1CC[C@@H](C(=O)NC(c2c(F)ccc(Cl)c2Cl)C2(C)CCCC2)C1
• InChI: InChI=1S/C22H27Cl2FN2OS/c1-4-14(2)29-27-12-9-15(13-27)21(28)26-20(22(3)10-5-6-11-22)18-17(25)8-7-16(23)19(18)24/h4,7-8,15,20H,1-2,5-6,9-13H2,3H3,(H,26,28)/t15-,20?/m1/s1
• InChIKey: HPPKYAPCKQKUQU-IWPPFLRJSA-N
• XLogP: 6.54
• TPSA: 32.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.44
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-1-buta-1,3-dien-2-ylsulfanyl-N-[(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]pyrrolidine-3-carboxamide?

The IUPAC name of (3R)-1-buta-1,3-dien-2-ylsulfanyl-N-[(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]pyrrolidine-3-carboxamide (CID 170580201) is (3R)-1-buta-1,3-dien-2-ylsulfanyl-N-[(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]pyrrolidine-3-carboxamide.

What is the SMILES notation for (3R)-1-buta-1,3-dien-2-ylsulfanyl-N-[(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]pyrrolidine-3-carboxamide?

The canonical SMILES for (3R)-1-buta-1,3-dien-2-ylsulfanyl-N-[(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]pyrrolidine-3-carboxamide is C=CC(=C)SN1CC[C@@H](C(=O)NC(c2c(F)ccc(Cl)c2Cl)C2(C)CCCC2)C1.

What is the InChIKey of (3R)-1-buta-1,3-dien-2-ylsulfanyl-N-[(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]pyrrolidine-3-carboxamide?

The InChIKey is HPPKYAPCKQKUQU-IWPPFLRJSA-N. The full InChI is InChI=1S/C22H27Cl2FN2OS/c1-4-14(2)29-27-12-9-15(13-27)21(28)26-20(22(3)10-5-6-11-22)18-17(25)8-7-16(23)19(18)24/h4,7-8,15,20H,1-2,5-6,9-13H2,3H3,(H,26,28)/t15-,20?/m1/s1.

What are the key properties of (3R)-1-buta-1,3-dien-2-ylsulfanyl-N-[(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]pyrrolidine-3-carboxamide?

(3R)-1-buta-1,3-dien-2-ylsulfanyl-N-[(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]pyrrolidine-3-carboxamide has a molecular weight of 457.44 g/mol, XLogP of 6.54, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-buta-1,3-dien-2-ylsulfanyl-N-[(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 170580201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).