1-O-tert-butyl 4-O-ethyl 4-[chloro-bis[4-(trifluoromethyl)phenyl]methyl]piperidine-1,4-dicarboxylate

C28H30ClF6NO4 — CID 86633665

IUPAC1-O-tert-butyl 4-O-ethyl 4-[chloro-bis[4-(trifluoromethyl)phenyl]methyl]piperidine-1,4-dicarboxylate
SMILESCCOC(=O)C1(C(Cl)(c2ccc(C(F)(F)F)cc2)c2ccc(C(F)(F)F)cc2)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C28H30ClF6NO4/c1-5-39-22(37)25(14-16-36(17-15-25)23(38)40-24(2,3)4)26(29,18-6-10-20(11-7-18)27(30,31)32)19-8-12-21(13-9-19)28(33,34)35/h6-13H,5,14-17H2,1-4H3
InChIKeyRKWFXQZHBBFGKR-UHFFFAOYSA-N
MW593.99 g/mol
LogP7.79
Rot. Bonds5

About 1-O-tert-butyl 4-O-ethyl 4-[chloro-bis[4-(trifluoromethyl)phenyl]methyl]piperidine-1,4-dicarboxylate

1-O-tert-butyl 4-O-ethyl 4-[chloro-bis[4-(trifluoromethyl)phenyl]methyl]piperidine-1,4-dicarboxylate (PubChem CID 86633665) has the molecular formula C28H30ClF6NO4 and a molecular weight of 593.99 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O-ethyl 4-[chloro-bis[4-(trifluoromethyl)phenyl]methyl]piperidine-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 4-O-ethyl 4-[chloro-bis[4-(trifluoromethyl)phenyl]methyl]piperidine-1,4-dicarboxylate
PubChem CID86633665
Molecular FormulaC28H30ClF6NO4
Molecular Weight593.99 g/mol
Exact Mass593.18
IUPAC Name1-O-tert-butyl 4-O-ethyl 4-[chloro-bis[4-(trifluoromethyl)phenyl]methyl]piperidine-1,4-dicarboxylate
SMILESCCOC(=O)C1(C(Cl)(c2ccc(C(F)(F)F)cc2)c2ccc(C(F)(F)F)cc2)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C28H30ClF6NO4/c1-5-39-22(37)25(14-16-36(17-15-25)23(38)40-24(2,3)4)26(29,18-6-10-20(11-7-18)27(30,31)32)19-8-12-21(13-9-19)28(33,34)35/h6-13H,5,14-17H2,1-4H3
InChIKeyRKWFXQZHBBFGKR-UHFFFAOYSA-N
XLogP7.79
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.99
LogP ≤ 57.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-amino-4-[[4-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate
CID 86276711
tert-butyl 4-hydroxy-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperidine-1-carboxylate
CID 163385509
1-O-tert-butyl 4-O-ethyl 4-(2,2,2-trifluoroethyl)piperidine-1,4-dicarboxylate
CID 59527747
1-O-tert-butyl 3-O-ethyl 3-[[4-(trifluoromethyl)phenyl]methylamino]azetidine-1,3-dicarboxylate
CID 146425858
1-O-tert-butyl 4-O-ethyl 4-acetylpiperidine-1,4-dicarboxylate
CID 82124676
1-O-tert-butyl 4-O-ethyl 4-pyridin-4-ylpiperidine-1,4-dicarboxylate
CID 58993693
tert-butyl 4-formyl-4-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 139270563
4-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylate
CID 132989321
1-O-tert-butyl 3-O-[(2-chloroacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino] 3-methylpyrrolidine-1,3-dicarboxylate
CID 146465182
1-O-tert-butyl 4-O-ethyl 4-propan-2-ylpiperidine-1,4-dicarboxylate
CID 53393416
1-O-tert-butyl 4-O-ethyl 4-ethenylpiperidine-1,4-dicarboxylate
CID 118176170
tert-butyl (2R)-1-methyl-3-[2-(4-methylphenyl)ethyl]-4-oxo-2-[4-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]decane-8-carboxylate
CID 143600030

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 4-O-ethyl 4-[chloro-bis[4-(trifluoromethyl)phenyl]methyl]piperidine-1,4-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 4-O-ethyl 4-[chloro-bis[4-(trifluoromethyl)phenyl]methyl]piperidine-1,4-dicarboxylate (CID 86633665) is 1-O-tert-butyl 4-O-ethyl 4-[chloro-bis[4-(trifluoromethyl)phenyl]methyl]piperidine-1,4-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 4-O-ethyl 4-[chloro-bis[4-(trifluoromethyl)phenyl]methyl]piperidine-1,4-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 4-O-ethyl 4-[chloro-bis[4-(trifluoromethyl)phenyl]methyl]piperidine-1,4-dicarboxylate is CCOC(=O)C1(C(Cl)(c2ccc(C(F)(F)F)cc2)c2ccc(C(F)(F)F)cc2)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of 1-O-tert-butyl 4-O-ethyl 4-[chloro-bis[4-(trifluoromethyl)phenyl]methyl]piperidine-1,4-dicarboxylate?
The InChIKey is RKWFXQZHBBFGKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClF6NO4/c1-5-39-22(37)25(14-16-36(17-15-25)23(38)40-24(2,3)4)26(29,18-6-10-20(11-7-18)27(30,31)32)19-8-12-21(13-9-19)28(33,34)35/h6-13H,5,14-17H2,1-4H3.
What are the key properties of 1-O-tert-butyl 4-O-ethyl 4-[chloro-bis[4-(trifluoromethyl)phenyl]methyl]piperidine-1,4-dicarboxylate?
1-O-tert-butyl 4-O-ethyl 4-[chloro-bis[4-(trifluoromethyl)phenyl]methyl]piperidine-1,4-dicarboxylate has a molecular weight of 593.99 g/mol, XLogP of 7.79, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 4-O-ethyl 4-[chloro-bis[4-(trifluoromethyl)phenyl]methyl]piperidine-1,4-dicarboxylate is sourced from PubChem (CID 86633665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).