tert-butyl N-[1-[2-(5-chloro-2-fluoroanilino)-2-oxoethyl]piperidin-4-yl]carbamate

C18H25ClFN3O3 — CID 60512994

IUPACtert-butyl N-[1-[2-(5-chloro-2-fluoroanilino)-2-oxoethyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(CC(=O)Nc2cc(Cl)ccc2F)CC1
InChIInChI=1S/C18H25ClFN3O3/c1-18(2,3)26-17(25)21-13-6-8-23(9-7-13)11-16(24)22-15-10-12(19)4-5-14(15)20/h4-5,10,13H,6-9,11H2,1-3H3,(H,21,25)(H,22,24)
InChIKeyFGYCQGWAYJSLLU-UHFFFAOYSA-N
MW385.87 g/mol
LogP3.41
Rot. Bonds4

About tert-butyl N-[1-[2-(5-chloro-2-fluoroanilino)-2-oxoethyl]piperidin-4-yl]carbamate

tert-butyl N-[1-[2-(5-chloro-2-fluoroanilino)-2-oxoethyl]piperidin-4-yl]carbamate (PubChem CID 60512994) has the molecular formula C18H25ClFN3O3 and a molecular weight of 385.87 g/mol. Its IUPAC name is tert-butyl N-[1-[2-(5-chloro-2-fluoroanilino)-2-oxoethyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2-(5-chloro-2-fluoroanilino)-2-oxoethyl]piperidin-4-yl]carbamate
PubChem CID60512994
Molecular FormulaC18H25ClFN3O3
Molecular Weight385.87 g/mol
Exact Mass385.16
IUPAC Nametert-butyl N-[1-[2-(5-chloro-2-fluoroanilino)-2-oxoethyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(CC(=O)Nc2cc(Cl)ccc2F)CC1
InChIInChI=1S/C18H25ClFN3O3/c1-18(2,3)26-17(25)21-13-6-8-23(9-7-13)11-16(24)22-15-10-12(19)4-5-14(15)20/h4-5,10,13H,6-9,11H2,1-3H3,(H,21,25)(H,22,24)
InChIKeyFGYCQGWAYJSLLU-UHFFFAOYSA-N
XLogP3.41
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.87
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]piperidin-4-yl]carbamate
CID 55736744
tert-butyl N-[1-[2-oxo-2-(2,3,5,6-tetrachloroanilino)ethyl]piperidin-4-yl]carbamate
CID 60512864
tert-butyl N-[1-[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethyl]piperidin-4-yl]carbamate
CID 166226334
methyl 2-[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]acetyl]amino]benzoate
CID 90085065
N-(5-chloro-2-fluorophenyl)-2-(4-methylpiperazin-1-yl)acetamide
CID 8896475
tert-butyl N-[1-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]piperidin-4-yl]carbamate
CID 55736834
tert-butyl N-[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]carbamate
CID 56771206
tert-butyl N-[1-[2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl]piperidin-4-yl]carbamate
CID 60512696
tert-butyl N-[1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]carbamate
CID 75480519
2-(4-amino-3,3-dimethylpiperidin-1-yl)-N-(5-chloro-2-fluorophenyl)acetamide
CID 120774607
tert-butyl N-[1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]carbamate
CID 18426224
tert-butyl N-[1-[2-(4-methylphenyl)-2-oxoethyl]piperidin-4-yl]carbamate
CID 56771205

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-(5-chloro-2-fluoroanilino)-2-oxoethyl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[2-(5-chloro-2-fluoroanilino)-2-oxoethyl]piperidin-4-yl]carbamate (CID 60512994) is tert-butyl N-[1-[2-(5-chloro-2-fluoroanilino)-2-oxoethyl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[2-(5-chloro-2-fluoroanilino)-2-oxoethyl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[2-(5-chloro-2-fluoroanilino)-2-oxoethyl]piperidin-4-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(CC(=O)Nc2cc(Cl)ccc2F)CC1.
What is the InChIKey of tert-butyl N-[1-[2-(5-chloro-2-fluoroanilino)-2-oxoethyl]piperidin-4-yl]carbamate?
The InChIKey is FGYCQGWAYJSLLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClFN3O3/c1-18(2,3)26-17(25)21-13-6-8-23(9-7-13)11-16(24)22-15-10-12(19)4-5-14(15)20/h4-5,10,13H,6-9,11H2,1-3H3,(H,21,25)(H,22,24).
What are the key properties of tert-butyl N-[1-[2-(5-chloro-2-fluoroanilino)-2-oxoethyl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[2-(5-chloro-2-fluoroanilino)-2-oxoethyl]piperidin-4-yl]carbamate has a molecular weight of 385.87 g/mol, XLogP of 3.41, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[2-(5-chloro-2-fluoroanilino)-2-oxoethyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 60512994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).