tert-butyl N-[5-[3-(1,1-difluoroethyl)phenyl]-2-(2-methylpropanoyl)-3-pyridinyl]carbamate

C22H26F2N2O3 — CID 177118835

IUPACtert-butyl N-[5-[3-(1,1-difluoroethyl)phenyl]-2-(2-methylpropanoyl)-3-pyridinyl]carbamate
SMILESCC(C)C(=O)c1ncc(-c2cccc(C(C)(F)F)c2)cc1NC(=O)OC(C)(C)C
InChIInChI=1S/C22H26F2N2O3/c1-13(2)19(27)18-17(26-20(28)29-21(3,4)5)11-15(12-25-18)14-8-7-9-16(10-14)22(6,23)24/h7-13H,1-6H3,(H,26,28)
InChIKeyDMGHAYRNLXUNGP-UHFFFAOYSA-N
MW404.46 g/mol
LogP6.05
Rot. Bonds5

About tert-butyl N-[5-[3-(1,1-difluoroethyl)phenyl]-2-(2-methylpropanoyl)-3-pyridinyl]carbamate

tert-butyl N-[5-[3-(1,1-difluoroethyl)phenyl]-2-(2-methylpropanoyl)-3-pyridinyl]carbamate (PubChem CID 177118835) has the molecular formula C22H26F2N2O3 and a molecular weight of 404.46 g/mol. Its IUPAC name is tert-butyl N-[5-[3-(1,1-difluoroethyl)phenyl]-2-(2-methylpropanoyl)-3-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[3-(1,1-difluoroethyl)phenyl]-2-(2-methylpropanoyl)-3-pyridinyl]carbamate
PubChem CID177118835
Molecular FormulaC22H26F2N2O3
Molecular Weight404.46 g/mol
Exact Mass404.19
IUPAC Nametert-butyl N-[5-[3-(1,1-difluoroethyl)phenyl]-2-(2-methylpropanoyl)-3-pyridinyl]carbamate
SMILESCC(C)C(=O)c1ncc(-c2cccc(C(C)(F)F)c2)cc1NC(=O)OC(C)(C)C
InChIInChI=1S/C22H26F2N2O3/c1-13(2)19(27)18-17(26-20(28)29-21(3,4)5)11-15(12-25-18)14-8-7-9-16(10-14)22(6,23)24/h7-13H,1-6H3,(H,26,28)
InChIKeyDMGHAYRNLXUNGP-UHFFFAOYSA-N
XLogP6.05
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.46
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[5-(3-cyclopropylphenyl)-2-(2-methylpropanoyl)-3-pyridinyl]carbamate
CID 176579345
N-[2-(2-methylpropanoyl)-5-[3-(trifluoromethyl)phenyl]-3-pyridinyl]acetamide
CID 177119035
methyl 5-[3-(2,2-difluoroethyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate
CID 177119180
tert-butyl N-[2-acetyl-5-(3-methoxyphenyl)-3-pyridinyl]carbamate;ethane
CID 176580229
tert-butyl N-[2-[2-(2-aminoethoxy)ethylcarbamoyl]-5-(3-ethylphenyl)-3-pyridinyl]carbamate
CID 176581654
tert-butyl N-[4-(3-fluorophenyl)-2-pyridinyl]carbamate
CID 173186178
5-(3-ethylphenyl)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyridine-2-carboxylic acid
CID 176581566
N-[2-(2-methylpropanoyl)-5-[3-(2,2,2-trifluoroethyl)phenyl]-3-pyridinyl]-2-morpholin-4-ylacetamide
CID 176581624
1-[3-amino-5-(3-fluorophenyl)-2-pyridinyl]-2-methylpropan-1-one
CID 176580025
2-(benzylamino)-N-[5-(3-ethylphenyl)-2-(2-methylpropanoyl)-3-pyridinyl]acetamide
CID 176582208
bicyclo[3.1.0]hexa-1(6),2,4-triene;tert-butyl N-(3-ethynyl-2-fluorophenyl)carbamate
CID 87649694
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-[3-(trifluoromethyl)phenyl]phenyl]acetate
CID 162534582

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[3-(1,1-difluoroethyl)phenyl]-2-(2-methylpropanoyl)-3-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[5-[3-(1,1-difluoroethyl)phenyl]-2-(2-methylpropanoyl)-3-pyridinyl]carbamate (CID 177118835) is tert-butyl N-[5-[3-(1,1-difluoroethyl)phenyl]-2-(2-methylpropanoyl)-3-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[3-(1,1-difluoroethyl)phenyl]-2-(2-methylpropanoyl)-3-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[5-[3-(1,1-difluoroethyl)phenyl]-2-(2-methylpropanoyl)-3-pyridinyl]carbamate is CC(C)C(=O)c1ncc(-c2cccc(C(C)(F)F)c2)cc1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[5-[3-(1,1-difluoroethyl)phenyl]-2-(2-methylpropanoyl)-3-pyridinyl]carbamate?
The InChIKey is DMGHAYRNLXUNGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F2N2O3/c1-13(2)19(27)18-17(26-20(28)29-21(3,4)5)11-15(12-25-18)14-8-7-9-16(10-14)22(6,23)24/h7-13H,1-6H3,(H,26,28).
What are the key properties of tert-butyl N-[5-[3-(1,1-difluoroethyl)phenyl]-2-(2-methylpropanoyl)-3-pyridinyl]carbamate?
tert-butyl N-[5-[3-(1,1-difluoroethyl)phenyl]-2-(2-methylpropanoyl)-3-pyridinyl]carbamate has a molecular weight of 404.46 g/mol, XLogP of 6.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[3-(1,1-difluoroethyl)phenyl]-2-(2-methylpropanoyl)-3-pyridinyl]carbamate is sourced from PubChem (CID 177118835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).