2-[[1-[3-methyl-5-(trifluoromethyl)phenyl]cyclopentyl]methyl]-6-oxo-5-phenylmethoxy-1H-pyrimidine-4-carboxylic acid

C26H25F3N2O4 — CID 136509283

IUPAC2-[[1-[3-methyl-5-(trifluoromethyl)phenyl]cyclopentyl]methyl]-6-oxo-5-phenylmethoxy-1H-pyrimidine-4-carboxylic acid
SMILESCc1cc(C(F)(F)F)cc(C2(Cc3nc(C(=O)O)c(OCc4ccccc4)c(=O)[nH]3)CCCC2)c1
InChIInChI=1S/C26H25F3N2O4/c1-16-11-18(13-19(12-16)26(27,28)29)25(9-5-6-10-25)14-20-30-21(24(33)34)22(23(32)31-20)35-15-17-7-3-2-4-8-17/h2-4,7-8,11-13H,5-6,9-10,14-15H2,1H3,(H,33,34)(H,30,31,32)
InChIKeyYJEOWIJLHFXEDS-UHFFFAOYSA-N
MW486.49 g/mol
LogP5.43
Rot. Bonds7

About 2-[[1-[3-methyl-5-(trifluoromethyl)phenyl]cyclopentyl]methyl]-6-oxo-5-phenylmethoxy-1H-pyrimidine-4-carboxylic acid

2-[[1-[3-methyl-5-(trifluoromethyl)phenyl]cyclopentyl]methyl]-6-oxo-5-phenylmethoxy-1H-pyrimidine-4-carboxylic acid (PubChem CID 136509283) has the molecular formula C26H25F3N2O4 and a molecular weight of 486.49 g/mol. Its IUPAC name is 2-[[1-[3-methyl-5-(trifluoromethyl)phenyl]cyclopentyl]methyl]-6-oxo-5-phenylmethoxy-1H-pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-[[1-[3-methyl-5-(trifluoromethyl)phenyl]cyclopentyl]methyl]-6-oxo-5-phenylmethoxy-1H-pyrimidine-4-carboxylic acid
PubChem CID136509283
Molecular FormulaC26H25F3N2O4
Molecular Weight486.49 g/mol
Exact Mass486.18
IUPAC Name2-[[1-[3-methyl-5-(trifluoromethyl)phenyl]cyclopentyl]methyl]-6-oxo-5-phenylmethoxy-1H-pyrimidine-4-carboxylic acid
SMILESCc1cc(C(F)(F)F)cc(C2(Cc3nc(C(=O)O)c(OCc4ccccc4)c(=O)[nH]3)CCCC2)c1
InChIInChI=1S/C26H25F3N2O4/c1-16-11-18(13-19(12-16)26(27,28)29)25(9-5-6-10-25)14-20-30-21(24(33)34)22(23(32)31-20)35-15-17-7-3-2-4-8-17/h2-4,7-8,11-13H,5-6,9-10,14-15H2,1H3,(H,33,34)(H,30,31,32)
InChIKeyYJEOWIJLHFXEDS-UHFFFAOYSA-N
XLogP5.43
TPSA92.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.49
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[3-methyl-5-(trifluoromethyl)phenyl]cyclopentyl]methyl]-6-oxo-5-phenylmethoxy-1H-pyrimidine-4-carboxylic acid?
The IUPAC name of 2-[[1-[3-methyl-5-(trifluoromethyl)phenyl]cyclopentyl]methyl]-6-oxo-5-phenylmethoxy-1H-pyrimidine-4-carboxylic acid (CID 136509283) is 2-[[1-[3-methyl-5-(trifluoromethyl)phenyl]cyclopentyl]methyl]-6-oxo-5-phenylmethoxy-1H-pyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-[[1-[3-methyl-5-(trifluoromethyl)phenyl]cyclopentyl]methyl]-6-oxo-5-phenylmethoxy-1H-pyrimidine-4-carboxylic acid?
The canonical SMILES for 2-[[1-[3-methyl-5-(trifluoromethyl)phenyl]cyclopentyl]methyl]-6-oxo-5-phenylmethoxy-1H-pyrimidine-4-carboxylic acid is Cc1cc(C(F)(F)F)cc(C2(Cc3nc(C(=O)O)c(OCc4ccccc4)c(=O)[nH]3)CCCC2)c1.
What is the InChIKey of 2-[[1-[3-methyl-5-(trifluoromethyl)phenyl]cyclopentyl]methyl]-6-oxo-5-phenylmethoxy-1H-pyrimidine-4-carboxylic acid?
The InChIKey is YJEOWIJLHFXEDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N2O4/c1-16-11-18(13-19(12-16)26(27,28)29)25(9-5-6-10-25)14-20-30-21(24(33)34)22(23(32)31-20)35-15-17-7-3-2-4-8-17/h2-4,7-8,11-13H,5-6,9-10,14-15H2,1H3,(H,33,34)(H,30,31,32).
What are the key properties of 2-[[1-[3-methyl-5-(trifluoromethyl)phenyl]cyclopentyl]methyl]-6-oxo-5-phenylmethoxy-1H-pyrimidine-4-carboxylic acid?
2-[[1-[3-methyl-5-(trifluoromethyl)phenyl]cyclopentyl]methyl]-6-oxo-5-phenylmethoxy-1H-pyrimidine-4-carboxylic acid has a molecular weight of 486.49 g/mol, XLogP of 5.43, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[3-methyl-5-(trifluoromethyl)phenyl]cyclopentyl]methyl]-6-oxo-5-phenylmethoxy-1H-pyrimidine-4-carboxylic acid is sourced from PubChem (CID 136509283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).