1-[(3-chloro-5-fluorophenyl)methyl]-N-(5-chloro-1,3-thiazol-2-yl)-4-propan-2-ylpyrrole-2-carboxamide

C18H16Cl2FN3OS — CID 141220824

About 1-[(3-chloro-5-fluorophenyl)methyl]-N-(5-chloro-1,3-thiazol-2-yl)-4-propan-2-ylpyrrole-2-carboxamide

1-[(3-chloro-5-fluorophenyl)methyl]-N-(5-chloro-1,3-thiazol-2-yl)-4-propan-2-ylpyrrole-2-carboxamide (PubChem CID 141220824) has the molecular formula C18H16Cl2FN3OS and a molecular weight of 412.32 g/mol. Its IUPAC name is 1-[(3-chloro-5-fluorophenyl)methyl]-N-(5-chloro-1,3-thiazol-2-yl)-4-propan-2-ylpyrrole-2-carboxamide.

Molecular Properties

• Compound Name: 1-[(3-chloro-5-fluorophenyl)methyl]-N-(5-chloro-1,3-thiazol-2-yl)-4-propan-2-ylpyrrole-2-carboxamide
• PubChem CID: 141220824
• Molecular Formula: C18H16Cl2FN3OS
• Molecular Weight: 412.32 g/mol
• Exact Mass: 411.04
• IUPAC Name: 1-[(3-chloro-5-fluorophenyl)methyl]-N-(5-chloro-1,3-thiazol-2-yl)-4-propan-2-ylpyrrole-2-carboxamide
• SMILES: CC(C)c1cc(C(=O)Nc2ncc(Cl)s2)n(Cc2cc(F)cc(Cl)c2)c1
• InChI: InChI=1S/C18H16Cl2FN3OS/c1-10(2)12-5-15(17(25)23-18-22-7-16(20)26-18)24(9-12)8-11-3-13(19)6-14(21)4-11/h3-7,9-10H,8H2,1-2H3,(H,22,23,25)
• InChIKey: QCZOEJDTBIYVJP-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 46.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	412.32
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-5-fluorophenyl)methyl]-N-(5-chloro-1,3-thiazol-2-yl)-4-propan-2-ylpyrrole-2-carboxamide?

The IUPAC name of 1-[(3-chloro-5-fluorophenyl)methyl]-N-(5-chloro-1,3-thiazol-2-yl)-4-propan-2-ylpyrrole-2-carboxamide (CID 141220824) is 1-[(3-chloro-5-fluorophenyl)methyl]-N-(5-chloro-1,3-thiazol-2-yl)-4-propan-2-ylpyrrole-2-carboxamide.

What is the SMILES notation for 1-[(3-chloro-5-fluorophenyl)methyl]-N-(5-chloro-1,3-thiazol-2-yl)-4-propan-2-ylpyrrole-2-carboxamide?

The canonical SMILES for 1-[(3-chloro-5-fluorophenyl)methyl]-N-(5-chloro-1,3-thiazol-2-yl)-4-propan-2-ylpyrrole-2-carboxamide is CC(C)c1cc(C(=O)Nc2ncc(Cl)s2)n(Cc2cc(F)cc(Cl)c2)c1.

What is the InChIKey of 1-[(3-chloro-5-fluorophenyl)methyl]-N-(5-chloro-1,3-thiazol-2-yl)-4-propan-2-ylpyrrole-2-carboxamide?

The InChIKey is QCZOEJDTBIYVJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2FN3OS/c1-10(2)12-5-15(17(25)23-18-22-7-16(20)26-18)24(9-12)8-11-3-13(19)6-14(21)4-11/h3-7,9-10H,8H2,1-2H3,(H,22,23,25).

What are the key properties of 1-[(3-chloro-5-fluorophenyl)methyl]-N-(5-chloro-1,3-thiazol-2-yl)-4-propan-2-ylpyrrole-2-carboxamide?

1-[(3-chloro-5-fluorophenyl)methyl]-N-(5-chloro-1,3-thiazol-2-yl)-4-propan-2-ylpyrrole-2-carboxamide has a molecular weight of 412.32 g/mol, XLogP of 5.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3-chloro-5-fluorophenyl)methyl]-N-(5-chloro-1,3-thiazol-2-yl)-4-propan-2-ylpyrrole-2-carboxamide is sourced from PubChem (CID 141220824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).