[(2S)-1,1,1-trifluorohexan-2-yl] 4-[4-(5-hexylpyrimidin-2-yl)benzoyl]oxy-2-methylbenzoate

C31H35F3N2O4 — CID 139608278

IUPAC[(2S)-1,1,1-trifluorohexan-2-yl] 4-[4-(5-hexylpyrimidin-2-yl)benzoyl]oxy-2-methylbenzoate
SMILESCCCCCCc1cnc(-c2ccc(C(=O)Oc3ccc(C(=O)O[C@@H](CCCC)C(F)(F)F)c(C)c3)cc2)nc1
InChIInChI=1S/C31H35F3N2O4/c1-4-6-8-9-10-22-19-35-28(36-20-22)23-12-14-24(15-13-23)29(37)39-25-16-17-26(21(3)18-25)30(38)40-27(11-7-5-2)31(32,33)34/h12-20,27H,4-11H2,1-3H3/t27-/m0/s1
InChIKeyVELGCFOLEOBWDL-MHZLTWQESA-N
MW556.63 g/mol
LogP8.07
Rot. Bonds13

About [(2S)-1,1,1-trifluorohexan-2-yl] 4-[4-(5-hexylpyrimidin-2-yl)benzoyl]oxy-2-methylbenzoate

[(2S)-1,1,1-trifluorohexan-2-yl] 4-[4-(5-hexylpyrimidin-2-yl)benzoyl]oxy-2-methylbenzoate (PubChem CID 139608278) has the molecular formula C31H35F3N2O4 and a molecular weight of 556.63 g/mol. Its IUPAC name is [(2S)-1,1,1-trifluorohexan-2-yl] 4-[4-(5-hexylpyrimidin-2-yl)benzoyl]oxy-2-methylbenzoate.

Molecular Properties

Compound Name[(2S)-1,1,1-trifluorohexan-2-yl] 4-[4-(5-hexylpyrimidin-2-yl)benzoyl]oxy-2-methylbenzoate
PubChem CID139608278
Molecular FormulaC31H35F3N2O4
Molecular Weight556.63 g/mol
Exact Mass556.25
IUPAC Name[(2S)-1,1,1-trifluorohexan-2-yl] 4-[4-(5-hexylpyrimidin-2-yl)benzoyl]oxy-2-methylbenzoate
SMILESCCCCCCc1cnc(-c2ccc(C(=O)Oc3ccc(C(=O)O[C@@H](CCCC)C(F)(F)F)c(C)c3)cc2)nc1
InChIInChI=1S/C31H35F3N2O4/c1-4-6-8-9-10-22-19-35-28(36-20-22)23-12-14-24(15-13-23)29(37)39-25-16-17-26(21(3)18-25)30(38)40-27(11-7-5-2)31(32,33)34/h12-20,27H,4-11H2,1-3H3/t27-/m0/s1
InChIKeyVELGCFOLEOBWDL-MHZLTWQESA-N
XLogP8.07
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.63
LogP ≤ 58.07
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'}

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Related Compounds

(S)-2-(5-(3-((2-(4-isopropylphenyl)-5-methylpyrimidin-4-yl)(methyl)amino)propoxy)-2,3-dihydro-1H-inden-1-yl)acetic acid
CID 10367602
((1S)-5-{3-[[2-(4-ethylphenyl)-5-methyl-4-pyrimidinyl](methyl)amino]propoxy}-2,3-dihydro-1H-inden-1-yl)acetic acid
CID 10411897
(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-((2-(4-ethylphenyl)-5-fluoropyrimidin-4-yl)(methyl)amino)propoxy)-2,3-dihydro-1H-inden-1-yl)acetic acid
CID 44439725
(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
2-[2-(4-methoxyphenyl)-2-oxoethyl]-N-methyl-N-[3-[4-(trifluoromethyl)phenoxy]propyl]pyrimidine-5-carboxamide
CID 168268905
[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

Frequently Asked Questions

What is the IUPAC name of [(2S)-1,1,1-trifluorohexan-2-yl] 4-[4-(5-hexylpyrimidin-2-yl)benzoyl]oxy-2-methylbenzoate?
The IUPAC name of [(2S)-1,1,1-trifluorohexan-2-yl] 4-[4-(5-hexylpyrimidin-2-yl)benzoyl]oxy-2-methylbenzoate (CID 139608278) is [(2S)-1,1,1-trifluorohexan-2-yl] 4-[4-(5-hexylpyrimidin-2-yl)benzoyl]oxy-2-methylbenzoate.
What is the SMILES notation for [(2S)-1,1,1-trifluorohexan-2-yl] 4-[4-(5-hexylpyrimidin-2-yl)benzoyl]oxy-2-methylbenzoate?
The canonical SMILES for [(2S)-1,1,1-trifluorohexan-2-yl] 4-[4-(5-hexylpyrimidin-2-yl)benzoyl]oxy-2-methylbenzoate is CCCCCCc1cnc(-c2ccc(C(=O)Oc3ccc(C(=O)O[C@@H](CCCC)C(F)(F)F)c(C)c3)cc2)nc1.
What is the InChIKey of [(2S)-1,1,1-trifluorohexan-2-yl] 4-[4-(5-hexylpyrimidin-2-yl)benzoyl]oxy-2-methylbenzoate?
The InChIKey is VELGCFOLEOBWDL-MHZLTWQESA-N. The full InChI is InChI=1S/C31H35F3N2O4/c1-4-6-8-9-10-22-19-35-28(36-20-22)23-12-14-24(15-13-23)29(37)39-25-16-17-26(21(3)18-25)30(38)40-27(11-7-5-2)31(32,33)34/h12-20,27H,4-11H2,1-3H3/t27-/m0/s1.
What are the key properties of [(2S)-1,1,1-trifluorohexan-2-yl] 4-[4-(5-hexylpyrimidin-2-yl)benzoyl]oxy-2-methylbenzoate?
[(2S)-1,1,1-trifluorohexan-2-yl] 4-[4-(5-hexylpyrimidin-2-yl)benzoyl]oxy-2-methylbenzoate has a molecular weight of 556.63 g/mol, XLogP of 8.07, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1,1,1-trifluorohexan-2-yl] 4-[4-(5-hexylpyrimidin-2-yl)benzoyl]oxy-2-methylbenzoate is sourced from PubChem (CID 139608278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).