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

C27H36F3N3O4 — CID 136509438

IUPAC5-butoxy-N-(2-hydroxyethyl)-6-oxo-N-propan-2-yl-2-[[1-[3-(trifluoromethyl)phenyl]cyclopentyl]methyl]-1H-pyrimidine-4-carboxamide
SMILESCCCCOc1c(C(=O)N(CCO)C(C)C)nc(CC2(c3cccc(C(F)(F)F)c3)CCCC2)[nH]c1=O
InChIInChI=1S/C27H36F3N3O4/c1-4-5-15-37-23-22(25(36)33(13-14-34)18(2)3)31-21(32-24(23)35)17-26(11-6-7-12-26)19-9-8-10-20(16-19)27(28,29)30/h8-10,16,18,34H,4-7,11-15,17H2,1-3H3,(H,31,32,35)
InChIKeyNKHSOLGPRANGRJ-UHFFFAOYSA-N
MW523.60 g/mol
LogP4.86
Rot. Bonds11

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

5-butoxy-N-(2-hydroxyethyl)-6-oxo-N-propan-2-yl-2-[[1-[3-(trifluoromethyl)phenyl]cyclopentyl]methyl]-1H-pyrimidine-4-carboxamide (PubChem CID 136509438) has the molecular formula C27H36F3N3O4 and a molecular weight of 523.60 g/mol. Its IUPAC name is 5-butoxy-N-(2-hydroxyethyl)-6-oxo-N-propan-2-yl-2-[[1-[3-(trifluoromethyl)phenyl]cyclopentyl]methyl]-1H-pyrimidine-4-carboxamide.

Molecular Properties

Compound Name5-butoxy-N-(2-hydroxyethyl)-6-oxo-N-propan-2-yl-2-[[1-[3-(trifluoromethyl)phenyl]cyclopentyl]methyl]-1H-pyrimidine-4-carboxamide
PubChem CID136509438
Molecular FormulaC27H36F3N3O4
Molecular Weight523.60 g/mol
Exact Mass523.27
IUPAC Name5-butoxy-N-(2-hydroxyethyl)-6-oxo-N-propan-2-yl-2-[[1-[3-(trifluoromethyl)phenyl]cyclopentyl]methyl]-1H-pyrimidine-4-carboxamide
SMILESCCCCOc1c(C(=O)N(CCO)C(C)C)nc(CC2(c3cccc(C(F)(F)F)c3)CCCC2)[nH]c1=O
InChIInChI=1S/C27H36F3N3O4/c1-4-5-15-37-23-22(25(36)33(13-14-34)18(2)3)31-21(32-24(23)35)17-26(11-6-7-12-26)19-9-8-10-20(16-19)27(28,29)30/h8-10,16,18,34H,4-7,11-15,17H2,1-3H3,(H,31,32,35)
InChIKeyNKHSOLGPRANGRJ-UHFFFAOYSA-N
XLogP4.86
TPSA95.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.60
LogP ≤ 54.86
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-N-(2-hydroxyethyl)-6-oxo-N-propan-2-yl-2-[[1-[3-(trifluoromethyl)phenyl]cyclopentyl]methyl]-1H-pyrimidine-4-carboxamide?
The IUPAC name of 5-butoxy-N-(2-hydroxyethyl)-6-oxo-N-propan-2-yl-2-[[1-[3-(trifluoromethyl)phenyl]cyclopentyl]methyl]-1H-pyrimidine-4-carboxamide (CID 136509438) is 5-butoxy-N-(2-hydroxyethyl)-6-oxo-N-propan-2-yl-2-[[1-[3-(trifluoromethyl)phenyl]cyclopentyl]methyl]-1H-pyrimidine-4-carboxamide.
What is the SMILES notation for 5-butoxy-N-(2-hydroxyethyl)-6-oxo-N-propan-2-yl-2-[[1-[3-(trifluoromethyl)phenyl]cyclopentyl]methyl]-1H-pyrimidine-4-carboxamide?
The canonical SMILES for 5-butoxy-N-(2-hydroxyethyl)-6-oxo-N-propan-2-yl-2-[[1-[3-(trifluoromethyl)phenyl]cyclopentyl]methyl]-1H-pyrimidine-4-carboxamide is CCCCOc1c(C(=O)N(CCO)C(C)C)nc(CC2(c3cccc(C(F)(F)F)c3)CCCC2)[nH]c1=O.
What is the InChIKey of 5-butoxy-N-(2-hydroxyethyl)-6-oxo-N-propan-2-yl-2-[[1-[3-(trifluoromethyl)phenyl]cyclopentyl]methyl]-1H-pyrimidine-4-carboxamide?
The InChIKey is NKHSOLGPRANGRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36F3N3O4/c1-4-5-15-37-23-22(25(36)33(13-14-34)18(2)3)31-21(32-24(23)35)17-26(11-6-7-12-26)19-9-8-10-20(16-19)27(28,29)30/h8-10,16,18,34H,4-7,11-15,17H2,1-3H3,(H,31,32,35).
What are the key properties of 5-butoxy-N-(2-hydroxyethyl)-6-oxo-N-propan-2-yl-2-[[1-[3-(trifluoromethyl)phenyl]cyclopentyl]methyl]-1H-pyrimidine-4-carboxamide?
5-butoxy-N-(2-hydroxyethyl)-6-oxo-N-propan-2-yl-2-[[1-[3-(trifluoromethyl)phenyl]cyclopentyl]methyl]-1H-pyrimidine-4-carboxamide has a molecular weight of 523.60 g/mol, XLogP of 4.86, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butoxy-N-(2-hydroxyethyl)-6-oxo-N-propan-2-yl-2-[[1-[3-(trifluoromethyl)phenyl]cyclopentyl]methyl]-1H-pyrimidine-4-carboxamide is sourced from PubChem (CID 136509438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).