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

C32H47ClF3N3O4Si — CID 136509309

IUPAC5-butoxy-2-[[1-(4-chlorophenyl)cyclopentyl]methyl]-N-[4-[hydroxy(dimethyl)silyl]-4-methylpentyl]-6-oxo-N-(1,1,1-trifluoropropan-2-yl)-1H-pyrimidine-4-carboxamide
SMILESCCCCOc1c(C(=O)N(CCCC(C)(C)[Si](C)(C)O)C(C)C(F)(F)F)nc(CC2(c3ccc(Cl)cc3)CCCC2)[nH]c1=O
InChIInChI=1S/C32H47ClF3N3O4Si/c1-7-8-20-43-27-26(29(41)39(22(2)32(34,35)36)19-11-16-30(3,4)44(5,6)42)37-25(38-28(27)40)21-31(17-9-10-18-31)23-12-14-24(33)15-13-23/h12-15,22,42H,7-11,16-21H2,1-6H3,(H,37,38,40)
InChIKeyHDUMCJKVTJRBMR-UHFFFAOYSA-N
MW658.28 g/mol
LogP7.81
Rot. Bonds14

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

5-butoxy-2-[[1-(4-chlorophenyl)cyclopentyl]methyl]-N-[4-[hydroxy(dimethyl)silyl]-4-methylpentyl]-6-oxo-N-(1,1,1-trifluoropropan-2-yl)-1H-pyrimidine-4-carboxamide (PubChem CID 136509309) has the molecular formula C32H47ClF3N3O4Si and a molecular weight of 658.28 g/mol. Its IUPAC name is 5-butoxy-2-[[1-(4-chlorophenyl)cyclopentyl]methyl]-N-[4-[hydroxy(dimethyl)silyl]-4-methylpentyl]-6-oxo-N-(1,1,1-trifluoropropan-2-yl)-1H-pyrimidine-4-carboxamide.

Molecular Properties

Compound Name5-butoxy-2-[[1-(4-chlorophenyl)cyclopentyl]methyl]-N-[4-[hydroxy(dimethyl)silyl]-4-methylpentyl]-6-oxo-N-(1,1,1-trifluoropropan-2-yl)-1H-pyrimidine-4-carboxamide
PubChem CID136509309
Molecular FormulaC32H47ClF3N3O4Si
Molecular Weight658.28 g/mol
Exact Mass657.30
IUPAC Name5-butoxy-2-[[1-(4-chlorophenyl)cyclopentyl]methyl]-N-[4-[hydroxy(dimethyl)silyl]-4-methylpentyl]-6-oxo-N-(1,1,1-trifluoropropan-2-yl)-1H-pyrimidine-4-carboxamide
SMILESCCCCOc1c(C(=O)N(CCCC(C)(C)[Si](C)(C)O)C(C)C(F)(F)F)nc(CC2(c3ccc(Cl)cc3)CCCC2)[nH]c1=O
InChIInChI=1S/C32H47ClF3N3O4Si/c1-7-8-20-43-27-26(29(41)39(22(2)32(34,35)36)19-11-16-30(3,4)44(5,6)42)37-25(38-28(27)40)21-31(17-9-10-18-31)23-12-14-24(33)15-13-23/h12-15,22,42H,7-11,16-21H2,1-6H3,(H,37,38,40)
InChIKeyHDUMCJKVTJRBMR-UHFFFAOYSA-N
XLogP7.81
TPSA95.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.28
LogP ≤ 57.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-butoxy-2-[[1-(4-chlorophenyl)cyclopentyl]methyl]-N-[4-[hydroxy(dimethyl)silyl]-4-methylpentyl]-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-[4-[hydroxy(dimethyl)silyl]-4-methylpentyl]-6-oxo-N-(1,1,1-trifluoropropan-2-yl)-1H-pyrimidine-4-carboxamide (CID 136509309) is 5-butoxy-2-[[1-(4-chlorophenyl)cyclopentyl]methyl]-N-[4-[hydroxy(dimethyl)silyl]-4-methylpentyl]-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-[4-[hydroxy(dimethyl)silyl]-4-methylpentyl]-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-[4-[hydroxy(dimethyl)silyl]-4-methylpentyl]-6-oxo-N-(1,1,1-trifluoropropan-2-yl)-1H-pyrimidine-4-carboxamide is CCCCOc1c(C(=O)N(CCCC(C)(C)[Si](C)(C)O)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-[4-[hydroxy(dimethyl)silyl]-4-methylpentyl]-6-oxo-N-(1,1,1-trifluoropropan-2-yl)-1H-pyrimidine-4-carboxamide?
The InChIKey is HDUMCJKVTJRBMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H47ClF3N3O4Si/c1-7-8-20-43-27-26(29(41)39(22(2)32(34,35)36)19-11-16-30(3,4)44(5,6)42)37-25(38-28(27)40)21-31(17-9-10-18-31)23-12-14-24(33)15-13-23/h12-15,22,42H,7-11,16-21H2,1-6H3,(H,37,38,40).
What are the key properties of 5-butoxy-2-[[1-(4-chlorophenyl)cyclopentyl]methyl]-N-[4-[hydroxy(dimethyl)silyl]-4-methylpentyl]-6-oxo-N-(1,1,1-trifluoropropan-2-yl)-1H-pyrimidine-4-carboxamide?
5-butoxy-2-[[1-(4-chlorophenyl)cyclopentyl]methyl]-N-[4-[hydroxy(dimethyl)silyl]-4-methylpentyl]-6-oxo-N-(1,1,1-trifluoropropan-2-yl)-1H-pyrimidine-4-carboxamide has a molecular weight of 658.28 g/mol, XLogP of 7.81, 14 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-[4-[hydroxy(dimethyl)silyl]-4-methylpentyl]-6-oxo-N-(1,1,1-trifluoropropan-2-yl)-1H-pyrimidine-4-carboxamide is sourced from PubChem (CID 136509309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).