tert-butyl N-[4-[2-(3,4-difluorophenyl)-2-oxoethyl]-2-pyridinyl]carbamate

C18H18F2N2O3 — CID 23080607

IUPACtert-butyl N-[4-[2-(3,4-difluorophenyl)-2-oxoethyl]-2-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(CC(=O)c2ccc(F)c(F)c2)ccn1
InChIInChI=1S/C18H18F2N2O3/c1-18(2,3)25-17(24)22-16-9-11(6-7-21-16)8-15(23)12-4-5-13(19)14(20)10-12/h4-7,9-10H,8H2,1-3H3,(H,21,22,24)
InChIKeyHHQCSLAKALAFDT-UHFFFAOYSA-N
MW348.35 g/mol
LogP4.13
Rot. Bonds4

About tert-butyl N-[4-[2-(3,4-difluorophenyl)-2-oxoethyl]-2-pyridinyl]carbamate

tert-butyl N-[4-[2-(3,4-difluorophenyl)-2-oxoethyl]-2-pyridinyl]carbamate (PubChem CID 23080607) has the molecular formula C18H18F2N2O3 and a molecular weight of 348.35 g/mol. Its IUPAC name is tert-butyl N-[4-[2-(3,4-difluorophenyl)-2-oxoethyl]-2-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[2-(3,4-difluorophenyl)-2-oxoethyl]-2-pyridinyl]carbamate
PubChem CID23080607
Molecular FormulaC18H18F2N2O3
Molecular Weight348.35 g/mol
Exact Mass348.13
IUPAC Nametert-butyl N-[4-[2-(3,4-difluorophenyl)-2-oxoethyl]-2-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(CC(=O)c2ccc(F)c(F)c2)ccn1
InChIInChI=1S/C18H18F2N2O3/c1-18(2,3)25-17(24)22-16-9-11(6-7-21-16)8-15(23)12-4-5-13(19)14(20)10-12/h4-7,9-10H,8H2,1-3H3,(H,21,22,24)
InChIKeyHHQCSLAKALAFDT-UHFFFAOYSA-N
XLogP4.13
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.35
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[4-[2-(4-methylsulfanylphenyl)-2-oxoethyl]-2-pyridinyl]carbamate
CID 68827357
tert-butyl N-[4-(2-hydroxyethyl)-2-pyridinyl]carbamate;ethane
CID 142453798
methyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]propanoate
CID 22063539
2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]ethyl acetate
CID 139349598
2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]methyl]butanedioic acid
CID 57303768
tert-butyl N-[(2S)-5-(3,4-difluorophenyl)-5-oxopentan-2-yl]carbamate
CID 146634225
tert-butyl N-[4-[(2-acetamido-4-pyridinyl)methoxy]-2-fluorophenyl]carbamate
CID 166647339
tert-butyl N-[4-(3-fluorophenyl)-2-pyridinyl]carbamate
CID 173186178
tert-butyl N-[4-[(4-carbonochloridoyl-4-fluoropiperidin-1-yl)methyl]-2-pyridinyl]carbamate
CID 58793956
1-amino-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]butane-1-sulfonic acid
CID 174445090
tert-butyl [2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl] carbonate
CID 118989818
4-fluoro-1-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]methyl]piperidine-4-carboxylate
CID 58793975

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[2-(3,4-difluorophenyl)-2-oxoethyl]-2-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[4-[2-(3,4-difluorophenyl)-2-oxoethyl]-2-pyridinyl]carbamate (CID 23080607) is tert-butyl N-[4-[2-(3,4-difluorophenyl)-2-oxoethyl]-2-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[2-(3,4-difluorophenyl)-2-oxoethyl]-2-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[2-(3,4-difluorophenyl)-2-oxoethyl]-2-pyridinyl]carbamate is CC(C)(C)OC(=O)Nc1cc(CC(=O)c2ccc(F)c(F)c2)ccn1.
What is the InChIKey of tert-butyl N-[4-[2-(3,4-difluorophenyl)-2-oxoethyl]-2-pyridinyl]carbamate?
The InChIKey is HHQCSLAKALAFDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2N2O3/c1-18(2,3)25-17(24)22-16-9-11(6-7-21-16)8-15(23)12-4-5-13(19)14(20)10-12/h4-7,9-10H,8H2,1-3H3,(H,21,22,24).
What are the key properties of tert-butyl N-[4-[2-(3,4-difluorophenyl)-2-oxoethyl]-2-pyridinyl]carbamate?
tert-butyl N-[4-[2-(3,4-difluorophenyl)-2-oxoethyl]-2-pyridinyl]carbamate has a molecular weight of 348.35 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[2-(3,4-difluorophenyl)-2-oxoethyl]-2-pyridinyl]carbamate is sourced from PubChem (CID 23080607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).