tert-butyl (2R)-2-[[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoyl]piperidine-1-carboxylate

C24H26ClF3N2O4 — CID 130292493

IUPACtert-butyl (2R)-2-[[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC[C@@H]1C(=O)Nc1ccc(-c2ccccc2OC(F)(F)F)c(Cl)c1
InChIInChI=1S/C24H26ClF3N2O4/c1-23(2,3)34-22(32)30-13-7-6-9-19(30)21(31)29-15-11-12-16(18(25)14-15)17-8-4-5-10-20(17)33-24(26,27)28/h4-5,8,10-12,14,19H,6-7,9,13H2,1-3H3,(H,29,31)/t19-/m1/s1
InChIKeyMLIYRYQGMAWKTI-LJQANCHMSA-N
MW498.93 g/mol
LogP6.63
Rot. Bonds4

About tert-butyl (2R)-2-[[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoyl]piperidine-1-carboxylate

tert-butyl (2R)-2-[[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoyl]piperidine-1-carboxylate (PubChem CID 130292493) has the molecular formula C24H26ClF3N2O4 and a molecular weight of 498.93 g/mol. Its IUPAC name is tert-butyl (2R)-2-[[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoyl]piperidine-1-carboxylate
PubChem CID130292493
Molecular FormulaC24H26ClF3N2O4
Molecular Weight498.93 g/mol
Exact Mass498.15
IUPAC Nametert-butyl (2R)-2-[[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC[C@@H]1C(=O)Nc1ccc(-c2ccccc2OC(F)(F)F)c(Cl)c1
InChIInChI=1S/C24H26ClF3N2O4/c1-23(2,3)34-22(32)30-13-7-6-9-19(30)21(31)29-15-11-12-16(18(25)14-15)17-8-4-5-10-20(17)33-24(26,27)28/h4-5,8,10-12,14,19H,6-7,9,13H2,1-3H3,(H,29,31)/t19-/m1/s1
InChIKeyMLIYRYQGMAWKTI-LJQANCHMSA-N
XLogP6.63
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.93
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-1-(2,2,2-trifluoroacetyl)piperidine-2-carboxamide
CID 130292250
(2R)-N-[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-1-[3-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]propanoyl]piperidine-2-carboxamide
CID 162611326
[2-[2-[[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoyl]piperidin-1-yl]-2-oxoethyl]-methylcarbamic acid
CID 135389516
N-[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-1-(1-methylpyrazole-4-carbonyl)piperidine-2-carboxamide
CID 130292248
N-[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-1-(1-hydroxy-3-methylsulfanylpropyl)piperidine-2-carboxamide
CID 137454143
tert-butyl (2S)-2-[(3-chloro-4-methoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 11934895
tert-butyl (2S)-2-[[3-methyl-4-[2-methyl-4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 118691654
tert-butyl (2R)-2-(phenylcarbamoyl)piperidine-1-carboxylate
CID 52774591
4-[2-chloro-5-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carbonyl]amino]phenyl]benzoic acid
CID 67373093
1-(3-aminopropanoyl)-N-[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]piperidine-4-carboxamide
CID 135389535
tert-butyl (2S)-2-(naphthalen-2-ylcarbamoyl)pyrrolidine-1-carboxylate
CID 11937062
tert-butyl (2R)-2-[(3-chlorophenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 9138621

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-[[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoyl]piperidine-1-carboxylate (CID 130292493) is tert-butyl (2R)-2-[[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-[[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-[[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC[C@@H]1C(=O)Nc1ccc(-c2ccccc2OC(F)(F)F)c(Cl)c1.
What is the InChIKey of tert-butyl (2R)-2-[[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoyl]piperidine-1-carboxylate?
The InChIKey is MLIYRYQGMAWKTI-LJQANCHMSA-N. The full InChI is InChI=1S/C24H26ClF3N2O4/c1-23(2,3)34-22(32)30-13-7-6-9-19(30)21(31)29-15-11-12-16(18(25)14-15)17-8-4-5-10-20(17)33-24(26,27)28/h4-5,8,10-12,14,19H,6-7,9,13H2,1-3H3,(H,29,31)/t19-/m1/s1.
What are the key properties of tert-butyl (2R)-2-[[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoyl]piperidine-1-carboxylate?
tert-butyl (2R)-2-[[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoyl]piperidine-1-carboxylate has a molecular weight of 498.93 g/mol, XLogP of 6.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 130292493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).