tert-butyl 4-benzyl-4-[benzyl(trifluoromethyl)carbamoyl]piperidine-1-carboxylate

C26H31F3N2O3 — CID 91126915

IUPACtert-butyl 4-benzyl-4-[benzyl(trifluoromethyl)carbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Cc2ccccc2)(C(=O)N(Cc2ccccc2)C(F)(F)F)CC1
InChIInChI=1S/C26H31F3N2O3/c1-24(2,3)34-23(33)30-16-14-25(15-17-30,18-20-10-6-4-7-11-20)22(32)31(26(27,28)29)19-21-12-8-5-9-13-21/h4-13H,14-19H2,1-3H3
InChIKeyPHWIQKYVOPUUQR-UHFFFAOYSA-N
MW476.54 g/mol
LogP5.80
Rot. Bonds5

About tert-butyl 4-benzyl-4-[benzyl(trifluoromethyl)carbamoyl]piperidine-1-carboxylate

tert-butyl 4-benzyl-4-[benzyl(trifluoromethyl)carbamoyl]piperidine-1-carboxylate (PubChem CID 91126915) has the molecular formula C26H31F3N2O3 and a molecular weight of 476.54 g/mol. Its IUPAC name is tert-butyl 4-benzyl-4-[benzyl(trifluoromethyl)carbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-benzyl-4-[benzyl(trifluoromethyl)carbamoyl]piperidine-1-carboxylate
PubChem CID91126915
Molecular FormulaC26H31F3N2O3
Molecular Weight476.54 g/mol
Exact Mass476.23
IUPAC Nametert-butyl 4-benzyl-4-[benzyl(trifluoromethyl)carbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Cc2ccccc2)(C(=O)N(Cc2ccccc2)C(F)(F)F)CC1
InChIInChI=1S/C26H31F3N2O3/c1-24(2,3)34-23(33)30-16-14-25(15-17-30,18-20-10-6-4-7-11-20)22(32)31(26(27,28)29)19-21-12-8-5-9-13-21/h4-13H,14-19H2,1-3H3
InChIKeyPHWIQKYVOPUUQR-UHFFFAOYSA-N
XLogP5.80
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.54
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

1-O-tert-butyl 4-O-methyl 4-benzylpiperidine-1,4-dicarboxylate
CID 20664732
tert-butyl 4-benzyl-4-(dimethylamino)piperidine-1-carboxylate
CID 170993454
tert-butyl 4-benzyl-4-(hydroxymethyl)piperidine-1-carboxylate
CID 20664723
tert-butyl 4-benzyl-4-methoxypiperidine-1-carboxylate
CID 22730796
tert-butyl 4-[benzyl(methyl)carbamoyl]-4-prop-2-enylpiperidine-1-carboxylate
CID 24747715
tert-butyl 4-fluoro-4-(2-phenylethynyl)piperidine-1-carboxylate
CID 10685859
1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(pyridin-4-ylmethyl)pyrrolidine-3-carboxylic acid
CID 103719549
tert-butyl 4-[3-(dibenzylamino)phenyl]-4-fluoropiperidine-1-carboxylate
CID 129320067
tert-butyl 4-(N-benzylanilino)piperidine-1-carboxylate
CID 118798320
tert-butyl 3-acetyl-3-benzylpiperidine-1-carboxylate
CID 20592687
tert-butyl 4-benzyl-4-(2-methoxy-2-oxoethyl)piperidine-1-carboxylate
CID 143220733
tert-butyl 4-[4-(N-benzylanilino)piperidin-1-yl]-4-methylpiperidine-1-carboxylate
CID 68810453

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-benzyl-4-[benzyl(trifluoromethyl)carbamoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-benzyl-4-[benzyl(trifluoromethyl)carbamoyl]piperidine-1-carboxylate (CID 91126915) is tert-butyl 4-benzyl-4-[benzyl(trifluoromethyl)carbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-benzyl-4-[benzyl(trifluoromethyl)carbamoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-benzyl-4-[benzyl(trifluoromethyl)carbamoyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Cc2ccccc2)(C(=O)N(Cc2ccccc2)C(F)(F)F)CC1.
What is the InChIKey of tert-butyl 4-benzyl-4-[benzyl(trifluoromethyl)carbamoyl]piperidine-1-carboxylate?
The InChIKey is PHWIQKYVOPUUQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3N2O3/c1-24(2,3)34-23(33)30-16-14-25(15-17-30,18-20-10-6-4-7-11-20)22(32)31(26(27,28)29)19-21-12-8-5-9-13-21/h4-13H,14-19H2,1-3H3.
What are the key properties of tert-butyl 4-benzyl-4-[benzyl(trifluoromethyl)carbamoyl]piperidine-1-carboxylate?
tert-butyl 4-benzyl-4-[benzyl(trifluoromethyl)carbamoyl]piperidine-1-carboxylate has a molecular weight of 476.54 g/mol, XLogP of 5.80, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-benzyl-4-[benzyl(trifluoromethyl)carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 91126915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).