2-[cyclopentyl-[4-(trifluoromethyl)phenyl]methyl]-6-oxo-5-phenylmethoxy-1H-pyrimidine-4-carboxylic acid

C25H23F3N2O4 — CID 136509170

IUPAC2-[cyclopentyl-[4-(trifluoromethyl)phenyl]methyl]-6-oxo-5-phenylmethoxy-1H-pyrimidine-4-carboxylic acid
SMILESO=C(O)c1nc(C(c2ccc(C(F)(F)F)cc2)C2CCCC2)[nH]c(=O)c1OCc1ccccc1
InChIInChI=1S/C25H23F3N2O4/c26-25(27,28)18-12-10-17(11-13-18)19(16-8-4-5-9-16)22-29-20(24(32)33)21(23(31)30-22)34-14-15-6-2-1-3-7-15/h1-3,6-7,10-13,16,19H,4-5,8-9,14H2,(H,32,33)(H,29,30,31)
InChIKeyCTFBISZDTFNDFX-UHFFFAOYSA-N
MW472.46 g/mol
LogP5.39
Rot. Bonds7

About 2-[cyclopentyl-[4-(trifluoromethyl)phenyl]methyl]-6-oxo-5-phenylmethoxy-1H-pyrimidine-4-carboxylic acid

2-[cyclopentyl-[4-(trifluoromethyl)phenyl]methyl]-6-oxo-5-phenylmethoxy-1H-pyrimidine-4-carboxylic acid (PubChem CID 136509170) has the molecular formula C25H23F3N2O4 and a molecular weight of 472.46 g/mol. Its IUPAC name is 2-[cyclopentyl-[4-(trifluoromethyl)phenyl]methyl]-6-oxo-5-phenylmethoxy-1H-pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-[cyclopentyl-[4-(trifluoromethyl)phenyl]methyl]-6-oxo-5-phenylmethoxy-1H-pyrimidine-4-carboxylic acid
PubChem CID136509170
Molecular FormulaC25H23F3N2O4
Molecular Weight472.46 g/mol
Exact Mass472.16
IUPAC Name2-[cyclopentyl-[4-(trifluoromethyl)phenyl]methyl]-6-oxo-5-phenylmethoxy-1H-pyrimidine-4-carboxylic acid
SMILESO=C(O)c1nc(C(c2ccc(C(F)(F)F)cc2)C2CCCC2)[nH]c(=O)c1OCc1ccccc1
InChIInChI=1S/C25H23F3N2O4/c26-25(27,28)18-12-10-17(11-13-18)19(16-8-4-5-9-16)22-29-20(24(32)33)21(23(31)30-22)34-14-15-6-2-1-3-7-15/h1-3,6-7,10-13,16,19H,4-5,8-9,14H2,(H,32,33)(H,29,30,31)
InChIKeyCTFBISZDTFNDFX-UHFFFAOYSA-N
XLogP5.39
TPSA92.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.46
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[cyclopentyl-[4-(trifluoromethyl)phenyl]methyl]-6-oxo-5-phenylmethoxy-1H-pyrimidine-4-carboxylic acid?
The IUPAC name of 2-[cyclopentyl-[4-(trifluoromethyl)phenyl]methyl]-6-oxo-5-phenylmethoxy-1H-pyrimidine-4-carboxylic acid (CID 136509170) is 2-[cyclopentyl-[4-(trifluoromethyl)phenyl]methyl]-6-oxo-5-phenylmethoxy-1H-pyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-[cyclopentyl-[4-(trifluoromethyl)phenyl]methyl]-6-oxo-5-phenylmethoxy-1H-pyrimidine-4-carboxylic acid?
The canonical SMILES for 2-[cyclopentyl-[4-(trifluoromethyl)phenyl]methyl]-6-oxo-5-phenylmethoxy-1H-pyrimidine-4-carboxylic acid is O=C(O)c1nc(C(c2ccc(C(F)(F)F)cc2)C2CCCC2)[nH]c(=O)c1OCc1ccccc1.
What is the InChIKey of 2-[cyclopentyl-[4-(trifluoromethyl)phenyl]methyl]-6-oxo-5-phenylmethoxy-1H-pyrimidine-4-carboxylic acid?
The InChIKey is CTFBISZDTFNDFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N2O4/c26-25(27,28)18-12-10-17(11-13-18)19(16-8-4-5-9-16)22-29-20(24(32)33)21(23(31)30-22)34-14-15-6-2-1-3-7-15/h1-3,6-7,10-13,16,19H,4-5,8-9,14H2,(H,32,33)(H,29,30,31).
What are the key properties of 2-[cyclopentyl-[4-(trifluoromethyl)phenyl]methyl]-6-oxo-5-phenylmethoxy-1H-pyrimidine-4-carboxylic acid?
2-[cyclopentyl-[4-(trifluoromethyl)phenyl]methyl]-6-oxo-5-phenylmethoxy-1H-pyrimidine-4-carboxylic acid has a molecular weight of 472.46 g/mol, XLogP of 5.39, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopentyl-[4-(trifluoromethyl)phenyl]methyl]-6-oxo-5-phenylmethoxy-1H-pyrimidine-4-carboxylic acid is sourced from PubChem (CID 136509170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).