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

C23H24F6N2O4 — CID 136509419

IUPAC2-[[1-[3,5-bis(trifluoromethyl)phenyl]cyclopentyl]methyl]-5-butoxy-6-oxo-1H-pyrimidine-4-carboxylic acid
SMILESCCCCOc1c(C(=O)O)nc(CC2(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CCCC2)[nH]c1=O
InChIInChI=1S/C23H24F6N2O4/c1-2-3-8-35-18-17(20(33)34)30-16(31-19(18)32)12-21(6-4-5-7-21)13-9-14(22(24,25)26)11-15(10-13)23(27,28)29/h9-11H,2-8,12H2,1H3,(H,33,34)(H,30,31,32)
InChIKeySTEPZPMBVPMRBU-UHFFFAOYSA-N
MW506.44 g/mol
LogP5.74
Rot. Bonds8

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

2-[[1-[3,5-bis(trifluoromethyl)phenyl]cyclopentyl]methyl]-5-butoxy-6-oxo-1H-pyrimidine-4-carboxylic acid (PubChem CID 136509419) has the molecular formula C23H24F6N2O4 and a molecular weight of 506.44 g/mol. Its IUPAC name is 2-[[1-[3,5-bis(trifluoromethyl)phenyl]cyclopentyl]methyl]-5-butoxy-6-oxo-1H-pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-[[1-[3,5-bis(trifluoromethyl)phenyl]cyclopentyl]methyl]-5-butoxy-6-oxo-1H-pyrimidine-4-carboxylic acid
PubChem CID136509419
Molecular FormulaC23H24F6N2O4
Molecular Weight506.44 g/mol
Exact Mass506.16
IUPAC Name2-[[1-[3,5-bis(trifluoromethyl)phenyl]cyclopentyl]methyl]-5-butoxy-6-oxo-1H-pyrimidine-4-carboxylic acid
SMILESCCCCOc1c(C(=O)O)nc(CC2(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CCCC2)[nH]c1=O
InChIInChI=1S/C23H24F6N2O4/c1-2-3-8-35-18-17(20(33)34)30-16(31-19(18)32)12-21(6-4-5-7-21)13-9-14(22(24,25)26)11-15(10-13)23(27,28)29/h9-11H,2-8,12H2,1H3,(H,33,34)(H,30,31,32)
InChIKeySTEPZPMBVPMRBU-UHFFFAOYSA-N
XLogP5.74
TPSA92.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.44
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[[1-[3,5-bis(trifluoromethyl)phenyl]cyclopentyl]methyl]-5-butoxy-6-oxo-1H-pyrimidine-4-carboxylic acid with MolForge

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Related Compounds

(E)-2-amino-3-butoxy-4-oxo-4-[3-[1-[4-(trifluoromethyl)phenyl]cyclopentyl]prop-1-en-2-ylamino]but-2-enoic acid
CID 90290058
5-Benzyloxy-6-hydroxy-2-[1-(4-trifluoromethyl-phenyl)-cyclopentylmethyl]-pyrimidine-4-carboxylic acid
CID 136348566
5-(Benzyloxy)-2-((1-(3,5-bis(trifluoromethyl)phenyl)cyclopentyl)methyl)-6-hydroxypyrimidine-4-carboxylic acid
CID 136348641
Tert-butyl 5-(benzyloxy)-2-((1-(3,5-bis(trifluoromethyl)phenyl)cyclopentyl)methyl)-6-hydroxypyrimidine-4-carboxylate
CID 136348642
5-(Benzyloxy)-6-hydroxy-2-((1-(3-(trifluoromethyl)phenyl)cyclopentyl)methyl)pyrimidine-4-carboxylic acid
CID 136348645
tert-Butyl 5-(benzyloxy)-6-hydroxy-2-((1-(3-(trifluoromethyl)phenyl)cyclo-pentyl)methyl)pyrimidine-4-carboxylate
CID 136348646
tert-butyl 5-butoxy-6-oxo-2-[[1-[3-(trifluoromethyl)phenyl]cyclopentyl]methyl]-1H-pyrimidine-4-carboxylate
CID 136493878
2-[[1-[3,5-bis(trifluoromethyl)phenyl]cyclopentyl]methyl]-5-butoxy-N-(2-hydroxyethyl)-6-oxo-N-propan-2-yl-1H-pyrimidine-4-carboxamide
CID 136493887
tert-butyl 2-[[1-[3-methyl-5-(trifluoromethyl)phenyl]cyclopentyl]methyl]-6-oxo-5-phenylmethoxy-1H-pyrimidine-4-carboxylate
CID 136509281
2-[[1-[3-methyl-5-(trifluoromethyl)phenyl]cyclopentyl]methyl]-6-oxo-5-phenylmethoxy-1H-pyrimidine-4-carboxylic acid
CID 136509283
5-butoxy-2-[[2-(2,3-difluorophenyl)phenyl]methyl]-6-oxo-1H-pyrimidine-4-carboxylic acid
CID 136509312
tert-butyl 5-butoxy-6-oxo-2-[[1-[4-(trifluoromethyl)phenyl]cyclopentyl]methyl]-1H-pyrimidine-4-carboxylate
CID 136509398

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[3,5-bis(trifluoromethyl)phenyl]cyclopentyl]methyl]-5-butoxy-6-oxo-1H-pyrimidine-4-carboxylic acid?
The IUPAC name of 2-[[1-[3,5-bis(trifluoromethyl)phenyl]cyclopentyl]methyl]-5-butoxy-6-oxo-1H-pyrimidine-4-carboxylic acid (CID 136509419) is 2-[[1-[3,5-bis(trifluoromethyl)phenyl]cyclopentyl]methyl]-5-butoxy-6-oxo-1H-pyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-[[1-[3,5-bis(trifluoromethyl)phenyl]cyclopentyl]methyl]-5-butoxy-6-oxo-1H-pyrimidine-4-carboxylic acid?
The canonical SMILES for 2-[[1-[3,5-bis(trifluoromethyl)phenyl]cyclopentyl]methyl]-5-butoxy-6-oxo-1H-pyrimidine-4-carboxylic acid is CCCCOc1c(C(=O)O)nc(CC2(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CCCC2)[nH]c1=O.
What is the InChIKey of 2-[[1-[3,5-bis(trifluoromethyl)phenyl]cyclopentyl]methyl]-5-butoxy-6-oxo-1H-pyrimidine-4-carboxylic acid?
The InChIKey is STEPZPMBVPMRBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F6N2O4/c1-2-3-8-35-18-17(20(33)34)30-16(31-19(18)32)12-21(6-4-5-7-21)13-9-14(22(24,25)26)11-15(10-13)23(27,28)29/h9-11H,2-8,12H2,1H3,(H,33,34)(H,30,31,32).
What are the key properties of 2-[[1-[3,5-bis(trifluoromethyl)phenyl]cyclopentyl]methyl]-5-butoxy-6-oxo-1H-pyrimidine-4-carboxylic acid?
2-[[1-[3,5-bis(trifluoromethyl)phenyl]cyclopentyl]methyl]-5-butoxy-6-oxo-1H-pyrimidine-4-carboxylic acid has a molecular weight of 506.44 g/mol, XLogP of 5.74, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[3,5-bis(trifluoromethyl)phenyl]cyclopentyl]methyl]-5-butoxy-6-oxo-1H-pyrimidine-4-carboxylic acid is sourced from PubChem (CID 136509419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).