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

C30H35ClF3N3O4 — CID 137022413

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

2-[2-(4-chlorophenyl)-2-ethylpentyl]-N-(2-hydroxyethyl)-6-oxo-5-phenylmethoxy-N-(1,1,1-trifluoropropan-2-yl)-1H-pyrimidine-4-carboxamide (PubChem CID 137022413) has the molecular formula C30H35ClF3N3O4 and a molecular weight of 594.07 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)-2-ethylpentyl]-N-(2-hydroxyethyl)-6-oxo-5-phenylmethoxy-N-(1,1,1-trifluoropropan-2-yl)-1H-pyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: 2-[2-(4-chlorophenyl)-2-ethylpentyl]-N-(2-hydroxyethyl)-6-oxo-5-phenylmethoxy-N-(1,1,1-trifluoropropan-2-yl)-1H-pyrimidine-4-carboxamide
• PubChem CID: 137022413
• Molecular Formula: C30H35ClF3N3O4
• Molecular Weight: 594.07 g/mol
• Exact Mass: 593.23
• IUPAC Name: 2-[2-(4-chlorophenyl)-2-ethylpentyl]-N-(2-hydroxyethyl)-6-oxo-5-phenylmethoxy-N-(1,1,1-trifluoropropan-2-yl)-1H-pyrimidine-4-carboxamide
• SMILES: CCCC(CC)(Cc1nc(C(=O)N(CCO)C(C)C(F)(F)F)c(OCc2ccccc2)c(=O)[nH]1)c1ccc(Cl)cc1
• InChI: InChI=1S/C30H35ClF3N3O4/c1-4-15-29(5-2,22-11-13-23(31)14-12-22)18-24-35-25(28(40)37(16-17-38)20(3)30(32,33)34)26(27(39)36-24)41-19-21-9-7-6-8-10-21/h6-14,20,38H,4-5,15-19H2,1-3H3,(H,35,36,39)
• InChIKey: GBQPMIBHCVAOIQ-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 95.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.07
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[2-(4-chlorophenyl)-2-ethylpentyl]-N-(2-hydroxyethyl)-6-oxo-5-phenylmethoxy-N-(1,1,1-trifluoropropan-2-yl)-1H-pyrimidine-4-carboxamide (CID 137022413) is 2-[2-(4-chlorophenyl)-2-ethylpentyl]-N-(2-hydroxyethyl)-6-oxo-5-phenylmethoxy-N-(1,1,1-trifluoropropan-2-yl)-1H-pyrimidine-4-carboxamide.

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

The canonical SMILES for 2-[2-(4-chlorophenyl)-2-ethylpentyl]-N-(2-hydroxyethyl)-6-oxo-5-phenylmethoxy-N-(1,1,1-trifluoropropan-2-yl)-1H-pyrimidine-4-carboxamide is CCCC(CC)(Cc1nc(C(=O)N(CCO)C(C)C(F)(F)F)c(OCc2ccccc2)c(=O)[nH]1)c1ccc(Cl)cc1.

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

The InChIKey is GBQPMIBHCVAOIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35ClF3N3O4/c1-4-15-29(5-2,22-11-13-23(31)14-12-22)18-24-35-25(28(40)37(16-17-38)20(3)30(32,33)34)26(27(39)36-24)41-19-21-9-7-6-8-10-21/h6-14,20,38H,4-5,15-19H2,1-3H3,(H,35,36,39).

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

2-[2-(4-chlorophenyl)-2-ethylpentyl]-N-(2-hydroxyethyl)-6-oxo-5-phenylmethoxy-N-(1,1,1-trifluoropropan-2-yl)-1H-pyrimidine-4-carboxamide has a molecular weight of 594.07 g/mol, XLogP of 6.08, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(4-chlorophenyl)-2-ethylpentyl]-N-(2-hydroxyethyl)-6-oxo-5-phenylmethoxy-N-(1,1,1-trifluoropropan-2-yl)-1H-pyrimidine-4-carboxamide is sourced from PubChem (CID 137022413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).