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

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

5-butoxy-2-[[1-(4-chlorophenyl)cyclopentyl]methyl]-N-(2-hydroxyethyl)-6-oxo-N-(1,1,1-trifluoropropan-2-yl)-1H-pyrimidine-4-carboxamide (PubChem CID 136509292) has the molecular formula C26H33ClF3N3O4 and a molecular weight of 544.01 g/mol. Its IUPAC name is 5-butoxy-2-[[1-(4-chlorophenyl)cyclopentyl]methyl]-N-(2-hydroxyethyl)-6-oxo-N-(1,1,1-trifluoropropan-2-yl)-1H-pyrimidine-4-carboxamide.

Molecular Properties

Compound Name	5-butoxy-2-[[1-(4-chlorophenyl)cyclopentyl]methyl]-N-(2-hydroxyethyl)-6-oxo-N-(1,1,1-trifluoropropan-2-yl)-1H-pyrimidine-4-carboxamide
PubChem CID	136509292
Molecular Formula	C26H33ClF3N3O4
Molecular Weight	544.01 g/mol
Exact Mass	543.21
IUPAC Name	5-butoxy-2-[[1-(4-chlorophenyl)cyclopentyl]methyl]-N-(2-hydroxyethyl)-6-oxo-N-(1,1,1-trifluoropropan-2-yl)-1H-pyrimidine-4-carboxamide
SMILES	CCCCOc1c(C(=O)N(CCO)C(C)C(F)(F)F)nc(CC2(c3ccc(Cl)cc3)CCCC2)[nH]c1=O
InChI	InChI=1S/C26H33ClF3N3O4/c1-3-4-15-37-22-21(24(36)33(13-14-34)17(2)26(28,29)30)31-20(32-23(22)35)16-25(11-5-6-12-25)18-7-9-19(27)10-8-18/h7-10,17,34H,3-6,11-16H2,1-2H3,(H,31,32,35)
InChIKey	FXFUCPLBORKGJJ-UHFFFAOYSA-N
XLogP	5.04
TPSA	95.52 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	11
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.01
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

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

The IUPAC name of 5-butoxy-2-[[1-(4-chlorophenyl)cyclopentyl]methyl]-N-(2-hydroxyethyl)-6-oxo-N-(1,1,1-trifluoropropan-2-yl)-1H-pyrimidine-4-carboxamide (CID 136509292) is 5-butoxy-2-[[1-(4-chlorophenyl)cyclopentyl]methyl]-N-(2-hydroxyethyl)-6-oxo-N-(1,1,1-trifluoropropan-2-yl)-1H-pyrimidine-4-carboxamide.

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

The canonical SMILES for 5-butoxy-2-[[1-(4-chlorophenyl)cyclopentyl]methyl]-N-(2-hydroxyethyl)-6-oxo-N-(1,1,1-trifluoropropan-2-yl)-1H-pyrimidine-4-carboxamide is CCCCOc1c(C(=O)N(CCO)C(C)C(F)(F)F)nc(CC2(c3ccc(Cl)cc3)CCCC2)[nH]c1=O.

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

The InChIKey is FXFUCPLBORKGJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClF3N3O4/c1-3-4-15-37-22-21(24(36)33(13-14-34)17(2)26(28,29)30)31-20(32-23(22)35)16-25(11-5-6-12-25)18-7-9-19(27)10-8-18/h7-10,17,34H,3-6,11-16H2,1-2H3,(H,31,32,35).

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

5-butoxy-2-[[1-(4-chlorophenyl)cyclopentyl]methyl]-N-(2-hydroxyethyl)-6-oxo-N-(1,1,1-trifluoropropan-2-yl)-1H-pyrimidine-4-carboxamide has a molecular weight of 544.01 g/mol, XLogP of 5.04, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-butoxy-2-[[1-(4-chlorophenyl)cyclopentyl]methyl]-N-(2-hydroxyethyl)-6-oxo-N-(1,1,1-trifluoropropan-2-yl)-1H-pyrimidine-4-carboxamide is sourced from PubChem (CID 136509292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).