[4-(1,1,1-trifluoro-3-methoxypropan-2-yl)oxycarbonylphenyl] 4-(5-nonylpyrimidin-2-yl)benzoate

C31H35F3N2O5 — CID 22913219

IUPAC[4-(1,1,1-trifluoro-3-methoxypropan-2-yl)oxycarbonylphenyl] 4-(5-nonylpyrimidin-2-yl)benzoate
SMILESCCCCCCCCCc1cnc(-c2ccc(C(=O)Oc3ccc(C(=O)OC(COC)C(F)(F)F)cc3)cc2)nc1
InChIInChI=1S/C31H35F3N2O5/c1-3-4-5-6-7-8-9-10-22-19-35-28(36-20-22)23-11-13-24(14-12-23)29(37)40-26-17-15-25(16-18-26)30(38)41-27(21-39-2)31(32,33)34/h11-20,27H,3-10,21H2,1-2H3
InChIKeyAGTZHSWFZCFCDH-UHFFFAOYSA-N
MW572.62 g/mol
LogP7.39
Rot. Bonds15

About [4-(1,1,1-trifluoro-3-methoxypropan-2-yl)oxycarbonylphenyl] 4-(5-nonylpyrimidin-2-yl)benzoate

[4-(1,1,1-trifluoro-3-methoxypropan-2-yl)oxycarbonylphenyl] 4-(5-nonylpyrimidin-2-yl)benzoate (PubChem CID 22913219) has the molecular formula C31H35F3N2O5 and a molecular weight of 572.62 g/mol. Its IUPAC name is [4-(1,1,1-trifluoro-3-methoxypropan-2-yl)oxycarbonylphenyl] 4-(5-nonylpyrimidin-2-yl)benzoate.

Molecular Properties

Compound Name[4-(1,1,1-trifluoro-3-methoxypropan-2-yl)oxycarbonylphenyl] 4-(5-nonylpyrimidin-2-yl)benzoate
PubChem CID22913219
Molecular FormulaC31H35F3N2O5
Molecular Weight572.62 g/mol
Exact Mass572.25
IUPAC Name[4-(1,1,1-trifluoro-3-methoxypropan-2-yl)oxycarbonylphenyl] 4-(5-nonylpyrimidin-2-yl)benzoate
SMILESCCCCCCCCCc1cnc(-c2ccc(C(=O)Oc3ccc(C(=O)OC(COC)C(F)(F)F)cc3)cc2)nc1
InChIInChI=1S/C31H35F3N2O5/c1-3-4-5-6-7-8-9-10-22-19-35-28(36-20-22)23-11-13-24(14-12-23)29(37)40-26-17-15-25(16-18-26)30(38)41-27(21-39-2)31(32,33)34/h11-20,27H,3-10,21H2,1-2H3
InChIKeyAGTZHSWFZCFCDH-UHFFFAOYSA-N
XLogP7.39
TPSA87.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.62
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-{[4''-(2-Aminopyrimidin-5-yl)-3''-fluorobiphenyl-2-yl]oxy}benzoic acid
CID 90320113
[3-[2-(2-Methoxypyrimidin-5-yl)phenyl]piperidin-1-yl]-[4-(2,2,2-trifluoroethoxy)phenyl]methanone
CID 117902696
2-[2-(4-methoxyphenyl)-2-oxoethyl]-N-methyl-N-[3-[4-(trifluoromethyl)phenoxy]propyl]pyrimidine-5-carboxamide
CID 168268905
2-[2-(4-methoxyphenyl)-2-oxoethyl]-N-methyl-N-[3-(2,3,4,5,6-pentafluorophenoxy)propyl]pyrimidine-5-carboxamide
CID 168279901
[3-[(2,4-Diaminopyrimidin-5-yl)methyl]phenyl] benzoate
CID 44337557
3-(2,4-Diaminophenyl)-1-(3-(4-methylbenzyloxy)phenyl)prop-2-en-1-one
CID 46888230
Ethyl 6-[3-[[[4-(2,4-dimethoxypyrimidin-5-yl)benzoyl]-isopropyl-amino]methyl]phenoxy]hexanoate
CID 70694678
(1,1,1-Trifluoro-4-oxopentadecan-2-yl) 4-[5-(4-octoxyphenyl)pyrimidin-2-yl]benzoate
CID 53787535
(2-Fluoro-4-heptylphenyl) 4-(5-butylpyrimidin-2-yl)benzoate
CID 53789171
1,1,1-Trifluorodecan-2-yl 3-fluoro-4-[4-(5-undecoxypyrimidin-2-yl)benzoyl]oxybenzoate
CID 53789674
US10308615, Example 157
CID 134539232
Pyrimidine, 5-nonyl-2-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-
CID 13931859

Frequently Asked Questions

What is the IUPAC name of [4-(1,1,1-trifluoro-3-methoxypropan-2-yl)oxycarbonylphenyl] 4-(5-nonylpyrimidin-2-yl)benzoate?
The IUPAC name of [4-(1,1,1-trifluoro-3-methoxypropan-2-yl)oxycarbonylphenyl] 4-(5-nonylpyrimidin-2-yl)benzoate (CID 22913219) is [4-(1,1,1-trifluoro-3-methoxypropan-2-yl)oxycarbonylphenyl] 4-(5-nonylpyrimidin-2-yl)benzoate.
What is the SMILES notation for [4-(1,1,1-trifluoro-3-methoxypropan-2-yl)oxycarbonylphenyl] 4-(5-nonylpyrimidin-2-yl)benzoate?
The canonical SMILES for [4-(1,1,1-trifluoro-3-methoxypropan-2-yl)oxycarbonylphenyl] 4-(5-nonylpyrimidin-2-yl)benzoate is CCCCCCCCCc1cnc(-c2ccc(C(=O)Oc3ccc(C(=O)OC(COC)C(F)(F)F)cc3)cc2)nc1.
What is the InChIKey of [4-(1,1,1-trifluoro-3-methoxypropan-2-yl)oxycarbonylphenyl] 4-(5-nonylpyrimidin-2-yl)benzoate?
The InChIKey is AGTZHSWFZCFCDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F3N2O5/c1-3-4-5-6-7-8-9-10-22-19-35-28(36-20-22)23-11-13-24(14-12-23)29(37)40-26-17-15-25(16-18-26)30(38)41-27(21-39-2)31(32,33)34/h11-20,27H,3-10,21H2,1-2H3.
What are the key properties of [4-(1,1,1-trifluoro-3-methoxypropan-2-yl)oxycarbonylphenyl] 4-(5-nonylpyrimidin-2-yl)benzoate?
[4-(1,1,1-trifluoro-3-methoxypropan-2-yl)oxycarbonylphenyl] 4-(5-nonylpyrimidin-2-yl)benzoate has a molecular weight of 572.62 g/mol, XLogP of 7.39, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,1,1-trifluoro-3-methoxypropan-2-yl)oxycarbonylphenyl] 4-(5-nonylpyrimidin-2-yl)benzoate is sourced from PubChem (CID 22913219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).