2-[[1-(4-chlorophenyl)cyclopentyl]methyl]-N-(2-hydroxyethyl)-6-oxo-5-phenylmethoxy-N-(1,1,2-trifluoropropan-2-yl)-1H-pyrimidine-4-carboxamide

C29H31ClF3N3O4 — CID 162565062

About 2-[[1-(4-chlorophenyl)cyclopentyl]methyl]-N-(2-hydroxyethyl)-6-oxo-5-phenylmethoxy-N-(1,1,2-trifluoropropan-2-yl)-1H-pyrimidine-4-carboxamide

2-[[1-(4-chlorophenyl)cyclopentyl]methyl]-N-(2-hydroxyethyl)-6-oxo-5-phenylmethoxy-N-(1,1,2-trifluoropropan-2-yl)-1H-pyrimidine-4-carboxamide (PubChem CID 162565062) has the molecular formula C29H31ClF3N3O4 and a molecular weight of 578.03 g/mol. Its IUPAC name is 2-[[1-(4-chlorophenyl)cyclopentyl]methyl]-N-(2-hydroxyethyl)-6-oxo-5-phenylmethoxy-N-(1,1,2-trifluoropropan-2-yl)-1H-pyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: 2-[[1-(4-chlorophenyl)cyclopentyl]methyl]-N-(2-hydroxyethyl)-6-oxo-5-phenylmethoxy-N-(1,1,2-trifluoropropan-2-yl)-1H-pyrimidine-4-carboxamide
• PubChem CID: 162565062
• Molecular Formula: C29H31ClF3N3O4
• Molecular Weight: 578.03 g/mol
• Exact Mass: 577.20
• IUPAC Name: 2-[[1-(4-chlorophenyl)cyclopentyl]methyl]-N-(2-hydroxyethyl)-6-oxo-5-phenylmethoxy-N-(1,1,2-trifluoropropan-2-yl)-1H-pyrimidine-4-carboxamide
• SMILES: CC(F)(C(F)F)N(CCO)C(=O)c1nc(CC2(c3ccc(Cl)cc3)CCCC2)[nH]c(=O)c1OCc1ccccc1
• InChI: InChI=1S/C29H31ClF3N3O4/c1-28(33,27(31)32)36(15-16-37)26(39)23-24(40-18-19-7-3-2-4-8-19)25(38)35-22(34-23)17-29(13-5-6-14-29)20-9-11-21(30)12-10-20/h2-4,7-12,27,37H,5-6,13-18H2,1H3,(H,34,35,38)
• InChIKey: ABZJOJIHGFFRJJ-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 95.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.03
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-chlorophenyl)cyclopentyl]methyl]-N-(2-hydroxyethyl)-6-oxo-5-phenylmethoxy-N-(1,1,2-trifluoropropan-2-yl)-1H-pyrimidine-4-carboxamide?

The IUPAC name of 2-[[1-(4-chlorophenyl)cyclopentyl]methyl]-N-(2-hydroxyethyl)-6-oxo-5-phenylmethoxy-N-(1,1,2-trifluoropropan-2-yl)-1H-pyrimidine-4-carboxamide (CID 162565062) is 2-[[1-(4-chlorophenyl)cyclopentyl]methyl]-N-(2-hydroxyethyl)-6-oxo-5-phenylmethoxy-N-(1,1,2-trifluoropropan-2-yl)-1H-pyrimidine-4-carboxamide.

What is the SMILES notation for 2-[[1-(4-chlorophenyl)cyclopentyl]methyl]-N-(2-hydroxyethyl)-6-oxo-5-phenylmethoxy-N-(1,1,2-trifluoropropan-2-yl)-1H-pyrimidine-4-carboxamide?

The canonical SMILES for 2-[[1-(4-chlorophenyl)cyclopentyl]methyl]-N-(2-hydroxyethyl)-6-oxo-5-phenylmethoxy-N-(1,1,2-trifluoropropan-2-yl)-1H-pyrimidine-4-carboxamide is CC(F)(C(F)F)N(CCO)C(=O)c1nc(CC2(c3ccc(Cl)cc3)CCCC2)[nH]c(=O)c1OCc1ccccc1.

What is the InChIKey of 2-[[1-(4-chlorophenyl)cyclopentyl]methyl]-N-(2-hydroxyethyl)-6-oxo-5-phenylmethoxy-N-(1,1,2-trifluoropropan-2-yl)-1H-pyrimidine-4-carboxamide?

The InChIKey is ABZJOJIHGFFRJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClF3N3O4/c1-28(33,27(31)32)36(15-16-37)26(39)23-24(40-18-19-7-3-2-4-8-19)25(38)35-22(34-23)17-29(13-5-6-14-29)20-9-11-21(30)12-10-20/h2-4,7-12,27,37H,5-6,13-18H2,1H3,(H,34,35,38).

What are the key properties of 2-[[1-(4-chlorophenyl)cyclopentyl]methyl]-N-(2-hydroxyethyl)-6-oxo-5-phenylmethoxy-N-(1,1,2-trifluoropropan-2-yl)-1H-pyrimidine-4-carboxamide?

2-[[1-(4-chlorophenyl)cyclopentyl]methyl]-N-(2-hydroxyethyl)-6-oxo-5-phenylmethoxy-N-(1,1,2-trifluoropropan-2-yl)-1H-pyrimidine-4-carboxamide has a molecular weight of 578.03 g/mol, XLogP of 5.44, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-(4-chlorophenyl)cyclopentyl]methyl]-N-(2-hydroxyethyl)-6-oxo-5-phenylmethoxy-N-(1,1,2-trifluoropropan-2-yl)-1H-pyrimidine-4-carboxamide is sourced from PubChem (CID 162565062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).