[(2R)-1,1,1-trifluorooctan-2-yl] 2-methyl-4-[4-(5-undecylpyrimidin-2-yl)benzoyl]oxybenzoate

C38H49F3N2O4 — CID 139608277

IUPAC[(2R)-1,1,1-trifluorooctan-2-yl] 2-methyl-4-[4-(5-undecylpyrimidin-2-yl)benzoyl]oxybenzoate
SMILESCCCCCCCCCCCc1cnc(-c2ccc(C(=O)Oc3ccc(C(=O)O[C@H](CCCCCC)C(F)(F)F)c(C)c3)cc2)nc1
InChIInChI=1S/C38H49F3N2O4/c1-4-6-8-10-11-12-13-14-15-17-29-26-42-35(43-27-29)30-19-21-31(22-20-30)36(44)46-32-23-24-33(28(3)25-32)37(45)47-34(38(39,40)41)18-16-9-7-5-2/h19-27,34H,4-18H2,1-3H3/t34-/m1/s1
InChIKeyPZDLBOCMOSKHMO-UUWRZZSWSA-N
MW654.81 g/mol
LogP10.80
Rot. Bonds20

About [(2R)-1,1,1-trifluorooctan-2-yl] 2-methyl-4-[4-(5-undecylpyrimidin-2-yl)benzoyl]oxybenzoate

[(2R)-1,1,1-trifluorooctan-2-yl] 2-methyl-4-[4-(5-undecylpyrimidin-2-yl)benzoyl]oxybenzoate (PubChem CID 139608277) has the molecular formula C38H49F3N2O4 and a molecular weight of 654.81 g/mol. Its IUPAC name is [(2R)-1,1,1-trifluorooctan-2-yl] 2-methyl-4-[4-(5-undecylpyrimidin-2-yl)benzoyl]oxybenzoate.

Molecular Properties

Compound Name[(2R)-1,1,1-trifluorooctan-2-yl] 2-methyl-4-[4-(5-undecylpyrimidin-2-yl)benzoyl]oxybenzoate
PubChem CID139608277
Molecular FormulaC38H49F3N2O4
Molecular Weight654.81 g/mol
Exact Mass654.36
IUPAC Name[(2R)-1,1,1-trifluorooctan-2-yl] 2-methyl-4-[4-(5-undecylpyrimidin-2-yl)benzoyl]oxybenzoate
SMILESCCCCCCCCCCCc1cnc(-c2ccc(C(=O)Oc3ccc(C(=O)O[C@H](CCCCCC)C(F)(F)F)c(C)c3)cc2)nc1
InChIInChI=1S/C38H49F3N2O4/c1-4-6-8-10-11-12-13-14-15-17-29-26-42-35(43-27-29)30-19-21-31(22-20-30)36(44)46-32-23-24-33(28(3)25-32)37(45)47-34(38(39,40)41)18-16-9-7-5-2/h19-27,34H,4-18H2,1-3H3/t34-/m1/s1
InChIKeyPZDLBOCMOSKHMO-UUWRZZSWSA-N
XLogP10.80
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.81
LogP ≤ 510.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2R)-1,1,1-trifluorooctan-2-yl] 2-methyl-4-[4-(5-undecylpyrimidin-2-yl)benzoyl]oxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(S)-2-(5-(3-((2-(4-acetylphenyl)-5-methylpyrimidin-4-yl)(methyl)amino)propoxy)-2,3-dihydro-1H-inden-1-yl)acetic acid
CID 44439713
(S)-2-(5-(3-((5-ethyl-2-(4-ethylphenyl)pyrimidin-4-yl)(methyl)amino)propoxy)-2,3-dihydro-1H-inden-1-yl)acetic acid
CID 44439726
4-{[4''-(2-Aminopyrimidin-5-yl)-3''-fluorobiphenyl-2-yl]oxy}benzoic acid
CID 90320113
[3-[2-[2-(Dimethylamino)pyrimidin-5-yl]phenyl]piperidin-1-yl]-[4-(2,2,2-trifluoroethoxy)phenyl]methanone
CID 90659742
[3-[2-(2-Methoxypyrimidin-5-yl)phenyl]piperidin-1-yl]-[4-(2,2,2-trifluoroethoxy)phenyl]methanone
CID 117902696
[3-[(2,4-Diaminopyrimidin-5-yl)methyl]phenyl] benzoate
CID 44337557
Ethyl 6-[3-[[[4-(2,4-dimethoxypyrimidin-5-yl)benzoyl]-isopropyl-amino]methyl]phenoxy]hexanoate
CID 70694678
4-Trifluoromethyl-benzoic acid 4-(5-hexyl-pyrimidin-2-yl)-phenyl ester
CID 13931875
2-Fluoro-4-(5-hexyl-pyrimidin-2-yl)-benzoic acid 4-(2-ethoxy-ethyl)-2,3-difluoro-phenyl ester
CID 14495709
p-(5-Nonylpyrimidin-2-yl)-phenyl p-(trifluoromethyl)-benzoate
CID 19021184
2,3-Difluoro-4-propyl-benzoic acid 4-(5-heptyl-pyrimidin-2-yl)-phenyl ester
CID 19103780
4-(5-Dodecylpyrimidin-2-yl)phenyl 4-fluorobenzoate
CID 15332710

Frequently Asked Questions

What is the IUPAC name of [(2R)-1,1,1-trifluorooctan-2-yl] 2-methyl-4-[4-(5-undecylpyrimidin-2-yl)benzoyl]oxybenzoate?
The IUPAC name of [(2R)-1,1,1-trifluorooctan-2-yl] 2-methyl-4-[4-(5-undecylpyrimidin-2-yl)benzoyl]oxybenzoate (CID 139608277) is [(2R)-1,1,1-trifluorooctan-2-yl] 2-methyl-4-[4-(5-undecylpyrimidin-2-yl)benzoyl]oxybenzoate.
What is the SMILES notation for [(2R)-1,1,1-trifluorooctan-2-yl] 2-methyl-4-[4-(5-undecylpyrimidin-2-yl)benzoyl]oxybenzoate?
The canonical SMILES for [(2R)-1,1,1-trifluorooctan-2-yl] 2-methyl-4-[4-(5-undecylpyrimidin-2-yl)benzoyl]oxybenzoate is CCCCCCCCCCCc1cnc(-c2ccc(C(=O)Oc3ccc(C(=O)O[C@H](CCCCCC)C(F)(F)F)c(C)c3)cc2)nc1.
What is the InChIKey of [(2R)-1,1,1-trifluorooctan-2-yl] 2-methyl-4-[4-(5-undecylpyrimidin-2-yl)benzoyl]oxybenzoate?
The InChIKey is PZDLBOCMOSKHMO-UUWRZZSWSA-N. The full InChI is InChI=1S/C38H49F3N2O4/c1-4-6-8-10-11-12-13-14-15-17-29-26-42-35(43-27-29)30-19-21-31(22-20-30)36(44)46-32-23-24-33(28(3)25-32)37(45)47-34(38(39,40)41)18-16-9-7-5-2/h19-27,34H,4-18H2,1-3H3/t34-/m1/s1.
What are the key properties of [(2R)-1,1,1-trifluorooctan-2-yl] 2-methyl-4-[4-(5-undecylpyrimidin-2-yl)benzoyl]oxybenzoate?
[(2R)-1,1,1-trifluorooctan-2-yl] 2-methyl-4-[4-(5-undecylpyrimidin-2-yl)benzoyl]oxybenzoate has a molecular weight of 654.81 g/mol, XLogP of 10.80, 20 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1,1,1-trifluorooctan-2-yl] 2-methyl-4-[4-(5-undecylpyrimidin-2-yl)benzoyl]oxybenzoate is sourced from PubChem (CID 139608277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).