bis[6-(trifluoromethyl)-3-pyridinyl] 4-butylcyclohexane-1,1-dicarboxylate

C24H24F6N2O4 — CID 57141422

IUPACbis[6-(trifluoromethyl)-3-pyridinyl] 4-butylcyclohexane-1,1-dicarboxylate
SMILESCCCCC1CCC(C(=O)Oc2ccc(C(F)(F)F)nc2)(C(=O)Oc2ccc(C(F)(F)F)nc2)CC1
InChIInChI=1S/C24H24F6N2O4/c1-2-3-4-15-9-11-22(12-10-15,20(33)35-16-5-7-18(31-13-16)23(25,26)27)21(34)36-17-6-8-19(32-14-17)24(28,29)30/h5-8,13-15H,2-4,9-12H2,1H3
InChIKeyAKSPWJHTEZRWOP-UHFFFAOYSA-N
MW518.45 g/mol
LogP6.39
Rot. Bonds7

About bis[6-(trifluoromethyl)-3-pyridinyl] 4-butylcyclohexane-1,1-dicarboxylate

bis[6-(trifluoromethyl)-3-pyridinyl] 4-butylcyclohexane-1,1-dicarboxylate (PubChem CID 57141422) has the molecular formula C24H24F6N2O4 and a molecular weight of 518.45 g/mol. Its IUPAC name is bis[6-(trifluoromethyl)-3-pyridinyl] 4-butylcyclohexane-1,1-dicarboxylate.

Molecular Properties

Compound Namebis[6-(trifluoromethyl)-3-pyridinyl] 4-butylcyclohexane-1,1-dicarboxylate
PubChem CID57141422
Molecular FormulaC24H24F6N2O4
Molecular Weight518.45 g/mol
Exact Mass518.16
IUPAC Namebis[6-(trifluoromethyl)-3-pyridinyl] 4-butylcyclohexane-1,1-dicarboxylate
SMILESCCCCC1CCC(C(=O)Oc2ccc(C(F)(F)F)nc2)(C(=O)Oc2ccc(C(F)(F)F)nc2)CC1
InChIInChI=1S/C24H24F6N2O4/c1-2-3-4-15-9-11-22(12-10-15,20(33)35-16-5-7-18(31-13-16)23(25,26)27)21(34)36-17-6-8-19(32-14-17)24(28,29)30/h5-8,13-15H,2-4,9-12H2,1H3
InChIKeyAKSPWJHTEZRWOP-UHFFFAOYSA-N
XLogP6.39
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.45
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

[6-(trifluoromethyl)-3-pyridinyl] 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate
CID 19765728
[6-(trifluoromethyl)-3-pyridinyl] 4-propylcyclohexane-1-carboxylate
CID 19765795
5-(4-butylcyclohexyl)-2-(trifluoromethyl)pyridine
CID 19765742
[6-(trifluoromethyl)-3-pyridinyl] carbamate
CID 69179111
5-ethoxy-2-(trifluoromethyl)pyridine
CID 126758289
butyl 6-(trifluoromethyl)pyridine-3-carboxylate
CID 112725076
5-[4-(4-pentylcyclohexyl)cyclohexyl]-2-(trifluoromethyl)pyridine
CID 67786067
[4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-butylcyclohexane-1-carboxylate
CID 3093754
5-[4-(4-hexylcyclohexyl)cyclohexyl]-2-(trifluoromethyl)pyridine
CID 67786062
5-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]-2-(trifluoromethyl)pyridine
CID 19765470
[6-[2-(4-butylcyclohexyl)ethyl]-3-pyridinyl] 4-propoxybenzoate
CID 150100464
[4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-propylcyclohexane-1-carboxylate
CID 170898859

Frequently Asked Questions

What is the IUPAC name of bis[6-(trifluoromethyl)-3-pyridinyl] 4-butylcyclohexane-1,1-dicarboxylate?
The IUPAC name of bis[6-(trifluoromethyl)-3-pyridinyl] 4-butylcyclohexane-1,1-dicarboxylate (CID 57141422) is bis[6-(trifluoromethyl)-3-pyridinyl] 4-butylcyclohexane-1,1-dicarboxylate.
What is the SMILES notation for bis[6-(trifluoromethyl)-3-pyridinyl] 4-butylcyclohexane-1,1-dicarboxylate?
The canonical SMILES for bis[6-(trifluoromethyl)-3-pyridinyl] 4-butylcyclohexane-1,1-dicarboxylate is CCCCC1CCC(C(=O)Oc2ccc(C(F)(F)F)nc2)(C(=O)Oc2ccc(C(F)(F)F)nc2)CC1.
What is the InChIKey of bis[6-(trifluoromethyl)-3-pyridinyl] 4-butylcyclohexane-1,1-dicarboxylate?
The InChIKey is AKSPWJHTEZRWOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F6N2O4/c1-2-3-4-15-9-11-22(12-10-15,20(33)35-16-5-7-18(31-13-16)23(25,26)27)21(34)36-17-6-8-19(32-14-17)24(28,29)30/h5-8,13-15H,2-4,9-12H2,1H3.
What are the key properties of bis[6-(trifluoromethyl)-3-pyridinyl] 4-butylcyclohexane-1,1-dicarboxylate?
bis[6-(trifluoromethyl)-3-pyridinyl] 4-butylcyclohexane-1,1-dicarboxylate has a molecular weight of 518.45 g/mol, XLogP of 6.39, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[6-(trifluoromethyl)-3-pyridinyl] 4-butylcyclohexane-1,1-dicarboxylate is sourced from PubChem (CID 57141422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).