tert-butyl 4-[[2-[4-(1,1-difluoroethyl)phenoxy]phenyl]carbamoyl]piperidine-1-carboxylate

C25H30F2N2O4 — CID 143387902

IUPACtert-butyl 4-[[2-[4-(1,1-difluoroethyl)phenoxy]phenyl]carbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)Nc2ccccc2Oc2ccc(C(C)(F)F)cc2)CC1
InChIInChI=1S/C25H30F2N2O4/c1-24(2,3)33-23(31)29-15-13-17(14-16-29)22(30)28-20-7-5-6-8-21(20)32-19-11-9-18(10-12-19)25(4,26)27/h5-12,17H,13-16H2,1-4H3,(H,28,30)
InChIKeyRZMAYGBASYXSED-UHFFFAOYSA-N
MW460.52 g/mol
LogP6.18
Rot. Bonds5

About tert-butyl 4-[[2-[4-(1,1-difluoroethyl)phenoxy]phenyl]carbamoyl]piperidine-1-carboxylate

tert-butyl 4-[[2-[4-(1,1-difluoroethyl)phenoxy]phenyl]carbamoyl]piperidine-1-carboxylate (PubChem CID 143387902) has the molecular formula C25H30F2N2O4 and a molecular weight of 460.52 g/mol. Its IUPAC name is tert-butyl 4-[[2-[4-(1,1-difluoroethyl)phenoxy]phenyl]carbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[2-[4-(1,1-difluoroethyl)phenoxy]phenyl]carbamoyl]piperidine-1-carboxylate
PubChem CID143387902
Molecular FormulaC25H30F2N2O4
Molecular Weight460.52 g/mol
Exact Mass460.22
IUPAC Nametert-butyl 4-[[2-[4-(1,1-difluoroethyl)phenoxy]phenyl]carbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)Nc2ccccc2Oc2ccc(C(C)(F)F)cc2)CC1
InChIInChI=1S/C25H30F2N2O4/c1-24(2,3)33-23(31)29-15-13-17(14-16-29)22(30)28-20-7-5-6-8-21(20)32-19-11-9-18(10-12-19)25(4,26)27/h5-12,17H,13-16H2,1-4H3,(H,28,30)
InChIKeyRZMAYGBASYXSED-UHFFFAOYSA-N
XLogP6.18
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.52
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-[[2-[4-(trifluoromethoxy)phenoxy]phenyl]carbamoyl]piperidine-1-carboxylate
CID 15952444
tert-butyl 4-[[2-(3,5-dichlorophenoxy)phenyl]carbamoyl]piperidine-1-carboxylate
CID 15952943
1-(2-methylpropanoyl)-N-(2-phenoxyphenyl)piperidine-4-carboxamide
CID 31821899
tert-butyl 4-[(2,4-difluorophenyl)carbamoyl]piperidine-1-carboxylate
CID 9209463
tert-butyl 4-[(5-fluoro-2-methylphenyl)carbamoyl]piperidine-1-carboxylate
CID 17421893
tert-butyl 4-[(2-ethoxycarbonylphenyl)carbamoyl]piperidine-1-carboxylate
CID 110428314
1-N,1-N-diethyl-4-N-[2-(4-methylphenoxy)phenyl]piperidine-1,4-dicarboxamide
CID 55915074
1-(2,2-dimethylpropanoyl)-N-(2-methoxyphenyl)piperidine-4-carboxamide
CID 17224335
1-methylsulfonyl-N-(2-phenoxyphenyl)piperidine-4-carboxamide
CID 2991510
1-(4-tert-butylbenzoyl)-N-(2-ethoxyphenyl)piperidine-4-carboxamide
CID 126062025
1-acetyl-N-(2-methoxyphenyl)piperidine-4-carboxamide
CID 6468496
tert-butyl 4-[(2-methoxy-5-methylphenyl)carbamoyl]piperidine-1-carboxylate
CID 29206094

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-[4-(1,1-difluoroethyl)phenoxy]phenyl]carbamoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[2-[4-(1,1-difluoroethyl)phenoxy]phenyl]carbamoyl]piperidine-1-carboxylate (CID 143387902) is tert-butyl 4-[[2-[4-(1,1-difluoroethyl)phenoxy]phenyl]carbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[2-[4-(1,1-difluoroethyl)phenoxy]phenyl]carbamoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[2-[4-(1,1-difluoroethyl)phenoxy]phenyl]carbamoyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C(=O)Nc2ccccc2Oc2ccc(C(C)(F)F)cc2)CC1.
What is the InChIKey of tert-butyl 4-[[2-[4-(1,1-difluoroethyl)phenoxy]phenyl]carbamoyl]piperidine-1-carboxylate?
The InChIKey is RZMAYGBASYXSED-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F2N2O4/c1-24(2,3)33-23(31)29-15-13-17(14-16-29)22(30)28-20-7-5-6-8-21(20)32-19-11-9-18(10-12-19)25(4,26)27/h5-12,17H,13-16H2,1-4H3,(H,28,30).
What are the key properties of tert-butyl 4-[[2-[4-(1,1-difluoroethyl)phenoxy]phenyl]carbamoyl]piperidine-1-carboxylate?
tert-butyl 4-[[2-[4-(1,1-difluoroethyl)phenoxy]phenyl]carbamoyl]piperidine-1-carboxylate has a molecular weight of 460.52 g/mol, XLogP of 6.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-[4-(1,1-difluoroethyl)phenoxy]phenyl]carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 143387902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).