5-butoxy-2-[[1-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]cyclopentyl]methyl]-N-(2-hydroxyethyl)-6-oxo-N-propan-2-yl-1H-pyrimidine-4-carboxamide

C28H37F4N3O4 — CID 136509435

IUPAC5-butoxy-2-[[1-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]cyclopentyl]methyl]-N-(2-hydroxyethyl)-6-oxo-N-propan-2-yl-1H-pyrimidine-4-carboxamide
SMILESCCCCOc1c(C(=O)N(CCO)C(C)C)nc(CC2(c3cc(CF)cc(C(F)(F)F)c3)CCCC2)[nH]c1=O
InChIInChI=1S/C28H37F4N3O4/c1-4-5-12-39-24-23(26(38)35(10-11-36)18(2)3)33-22(34-25(24)37)16-27(8-6-7-9-27)20-13-19(17-29)14-21(15-20)28(30,31)32/h13-15,18,36H,4-12,16-17H2,1-3H3,(H,33,34,37)
InChIKeyAHDQVACBGAABLI-UHFFFAOYSA-N
MW555.61 g/mol
LogP5.33
Rot. Bonds12

About 5-butoxy-2-[[1-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]cyclopentyl]methyl]-N-(2-hydroxyethyl)-6-oxo-N-propan-2-yl-1H-pyrimidine-4-carboxamide

5-butoxy-2-[[1-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]cyclopentyl]methyl]-N-(2-hydroxyethyl)-6-oxo-N-propan-2-yl-1H-pyrimidine-4-carboxamide (PubChem CID 136509435) has the molecular formula C28H37F4N3O4 and a molecular weight of 555.61 g/mol. Its IUPAC name is 5-butoxy-2-[[1-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]cyclopentyl]methyl]-N-(2-hydroxyethyl)-6-oxo-N-propan-2-yl-1H-pyrimidine-4-carboxamide.

Molecular Properties

Compound Name5-butoxy-2-[[1-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]cyclopentyl]methyl]-N-(2-hydroxyethyl)-6-oxo-N-propan-2-yl-1H-pyrimidine-4-carboxamide
PubChem CID136509435
Molecular FormulaC28H37F4N3O4
Molecular Weight555.61 g/mol
Exact Mass555.27
IUPAC Name5-butoxy-2-[[1-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]cyclopentyl]methyl]-N-(2-hydroxyethyl)-6-oxo-N-propan-2-yl-1H-pyrimidine-4-carboxamide
SMILESCCCCOc1c(C(=O)N(CCO)C(C)C)nc(CC2(c3cc(CF)cc(C(F)(F)F)c3)CCCC2)[nH]c1=O
InChIInChI=1S/C28H37F4N3O4/c1-4-5-12-39-24-23(26(38)35(10-11-36)18(2)3)33-22(34-25(24)37)16-27(8-6-7-9-27)20-13-19(17-29)14-21(15-20)28(30,31)32/h13-15,18,36H,4-12,16-17H2,1-3H3,(H,33,34,37)
InChIKeyAHDQVACBGAABLI-UHFFFAOYSA-N
XLogP5.33
TPSA95.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.61
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-butoxy-2-[[1-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]cyclopentyl]methyl]-N-(2-hydroxyethyl)-6-oxo-N-propan-2-yl-1H-pyrimidine-4-carboxamide?
The IUPAC name of 5-butoxy-2-[[1-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]cyclopentyl]methyl]-N-(2-hydroxyethyl)-6-oxo-N-propan-2-yl-1H-pyrimidine-4-carboxamide (CID 136509435) is 5-butoxy-2-[[1-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]cyclopentyl]methyl]-N-(2-hydroxyethyl)-6-oxo-N-propan-2-yl-1H-pyrimidine-4-carboxamide.
What is the SMILES notation for 5-butoxy-2-[[1-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]cyclopentyl]methyl]-N-(2-hydroxyethyl)-6-oxo-N-propan-2-yl-1H-pyrimidine-4-carboxamide?
The canonical SMILES for 5-butoxy-2-[[1-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]cyclopentyl]methyl]-N-(2-hydroxyethyl)-6-oxo-N-propan-2-yl-1H-pyrimidine-4-carboxamide is CCCCOc1c(C(=O)N(CCO)C(C)C)nc(CC2(c3cc(CF)cc(C(F)(F)F)c3)CCCC2)[nH]c1=O.
What is the InChIKey of 5-butoxy-2-[[1-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]cyclopentyl]methyl]-N-(2-hydroxyethyl)-6-oxo-N-propan-2-yl-1H-pyrimidine-4-carboxamide?
The InChIKey is AHDQVACBGAABLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37F4N3O4/c1-4-5-12-39-24-23(26(38)35(10-11-36)18(2)3)33-22(34-25(24)37)16-27(8-6-7-9-27)20-13-19(17-29)14-21(15-20)28(30,31)32/h13-15,18,36H,4-12,16-17H2,1-3H3,(H,33,34,37).
What are the key properties of 5-butoxy-2-[[1-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]cyclopentyl]methyl]-N-(2-hydroxyethyl)-6-oxo-N-propan-2-yl-1H-pyrimidine-4-carboxamide?
5-butoxy-2-[[1-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]cyclopentyl]methyl]-N-(2-hydroxyethyl)-6-oxo-N-propan-2-yl-1H-pyrimidine-4-carboxamide has a molecular weight of 555.61 g/mol, XLogP of 5.33, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butoxy-2-[[1-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]cyclopentyl]methyl]-N-(2-hydroxyethyl)-6-oxo-N-propan-2-yl-1H-pyrimidine-4-carboxamide is sourced from PubChem (CID 136509435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).