tert-butyl 4-[2-[(3-chloro-4-fluorobenzoyl)amino]-2-phenylethyl]piperidine-1-carboxylate

C25H30ClFN2O3 — CID 137373137

IUPACtert-butyl 4-[2-[(3-chloro-4-fluorobenzoyl)amino]-2-phenylethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CC(NC(=O)c2ccc(F)c(Cl)c2)c2ccccc2)CC1
InChIInChI=1S/C25H30ClFN2O3/c1-25(2,3)32-24(31)29-13-11-17(12-14-29)15-22(18-7-5-4-6-8-18)28-23(30)19-9-10-21(27)20(26)16-19/h4-10,16-17,22H,11-15H2,1-3H3,(H,28,30)
InChIKeyVKIFPMJMVHFJHG-UHFFFAOYSA-N
MW460.98 g/mol
LogP5.99
Rot. Bonds5

About tert-butyl 4-[2-[(3-chloro-4-fluorobenzoyl)amino]-2-phenylethyl]piperidine-1-carboxylate

tert-butyl 4-[2-[(3-chloro-4-fluorobenzoyl)amino]-2-phenylethyl]piperidine-1-carboxylate (PubChem CID 137373137) has the molecular formula C25H30ClFN2O3 and a molecular weight of 460.98 g/mol. Its IUPAC name is tert-butyl 4-[2-[(3-chloro-4-fluorobenzoyl)amino]-2-phenylethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[(3-chloro-4-fluorobenzoyl)amino]-2-phenylethyl]piperidine-1-carboxylate
PubChem CID137373137
Molecular FormulaC25H30ClFN2O3
Molecular Weight460.98 g/mol
Exact Mass460.19
IUPAC Nametert-butyl 4-[2-[(3-chloro-4-fluorobenzoyl)amino]-2-phenylethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CC(NC(=O)c2ccc(F)c(Cl)c2)c2ccccc2)CC1
InChIInChI=1S/C25H30ClFN2O3/c1-25(2,3)32-24(31)29-13-11-17(12-14-29)15-22(18-7-5-4-6-8-18)28-23(30)19-9-10-21(27)20(26)16-19/h4-10,16-17,22H,11-15H2,1-3H3,(H,28,30)
InChIKeyVKIFPMJMVHFJHG-UHFFFAOYSA-N
XLogP5.99
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.98
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-[2-[(3,4-dichlorobenzoyl)amino]-2-phenylethyl]piperidine-1-carboxylate
CID 137373331
tert-butyl 4-[2-[(4-cyclopropylbenzoyl)amino]-2-phenylethyl]piperidine-1-carboxylate
CID 137373103
tert-butyl 4-[2-[(5-methylthiophene-3-carbonyl)amino]-2-phenylethyl]piperidine-1-carboxylate
CID 137373079
2,2-dimethylpropyl 4-[2-[(4-chlorobenzoyl)amino]-2-phenylethyl]piperidine-1-carboxylate
CID 137373327
tert-butyl 4-[2-phenyl-2-(thiophene-2-carbonylamino)ethyl]piperidine-1-carboxylate
CID 137373194
tert-butyl 4-[2-(cyclohexanecarbonylamino)-2-phenylethyl]piperidine-1-carboxylate
CID 137373058
tert-butyl 4-[[(2S)-2-[(3-chloro-1H-indole-6-carbonyl)amino]-2-phenylethoxy]methyl]piperidine-1-carboxylate
CID 69310756
tert-butyl 4-[(2S)-2-[(4-chlorobenzoyl)amino]-2-cyclopropylethyl]piperidine-1-carboxylate
CID 137373052
tert-butyl 4-[[2-[(3-chloro-1H-indole-6-carbonyl)amino]-2-(4-fluorophenyl)ethoxy]methyl]piperidine-1-carboxylate
CID 69307946
tert-butyl 4-[(2S)-2-amino-2-phenylethyl]piperidine-1-carboxylate
CID 124671052
tert-butyl 4-[[[(1R)-2-hydroxy-1-phenylethyl]amino]methyl]piperidine-1-carboxylate
CID 113257732
tert-butyl 4-[3-(benzylamino)-2-[(4-fluorobenzoyl)amino]propyl]piperidine-1-carboxylate
CID 137373334

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[(3-chloro-4-fluorobenzoyl)amino]-2-phenylethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[(3-chloro-4-fluorobenzoyl)amino]-2-phenylethyl]piperidine-1-carboxylate (CID 137373137) is tert-butyl 4-[2-[(3-chloro-4-fluorobenzoyl)amino]-2-phenylethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[(3-chloro-4-fluorobenzoyl)amino]-2-phenylethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[(3-chloro-4-fluorobenzoyl)amino]-2-phenylethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CC(NC(=O)c2ccc(F)c(Cl)c2)c2ccccc2)CC1.
What is the InChIKey of tert-butyl 4-[2-[(3-chloro-4-fluorobenzoyl)amino]-2-phenylethyl]piperidine-1-carboxylate?
The InChIKey is VKIFPMJMVHFJHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClFN2O3/c1-25(2,3)32-24(31)29-13-11-17(12-14-29)15-22(18-7-5-4-6-8-18)28-23(30)19-9-10-21(27)20(26)16-19/h4-10,16-17,22H,11-15H2,1-3H3,(H,28,30).
What are the key properties of tert-butyl 4-[2-[(3-chloro-4-fluorobenzoyl)amino]-2-phenylethyl]piperidine-1-carboxylate?
tert-butyl 4-[2-[(3-chloro-4-fluorobenzoyl)amino]-2-phenylethyl]piperidine-1-carboxylate has a molecular weight of 460.98 g/mol, XLogP of 5.99, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[(3-chloro-4-fluorobenzoyl)amino]-2-phenylethyl]piperidine-1-carboxylate is sourced from PubChem (CID 137373137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).