N'-(2,2-difluoroacetyl)-2-[[1-[2-(trifluoromethoxy)phenyl]cyclobutyl]amino]pyrimidine-5-carbohydrazide;ethane

C20H22F5N5O3 — CID 145295819

IUPACN'-(2,2-difluoroacetyl)-2-[[1-[2-(trifluoromethoxy)phenyl]cyclobutyl]amino]pyrimidine-5-carbohydrazide;ethane
SMILESCC.O=C(NNC(=O)C(F)F)c1cnc(NC2(c3ccccc3OC(F)(F)F)CCC2)nc1
InChIInChI=1S/C18H16F5N5O3.C2H6/c19-13(20)15(30)28-27-14(29)10-8-24-16(25-9-10)26-17(6-3-7-17)11-4-1-2-5-12(11)31-18(21,22)23;1-2/h1-2,4-5,8-9,13H,3,6-7H2,(H,27,29)(H,28,30)(H,24,25,26);1-2H3
InChIKeyMCVHCYYRIGZIMM-UHFFFAOYSA-N
MW475.42 g/mol
LogP3.92
Rot. Bonds6

About N'-(2,2-difluoroacetyl)-2-[[1-[2-(trifluoromethoxy)phenyl]cyclobutyl]amino]pyrimidine-5-carbohydrazide;ethane

N'-(2,2-difluoroacetyl)-2-[[1-[2-(trifluoromethoxy)phenyl]cyclobutyl]amino]pyrimidine-5-carbohydrazide;ethane (PubChem CID 145295819) has the molecular formula C20H22F5N5O3 and a molecular weight of 475.42 g/mol. Its IUPAC name is N'-(2,2-difluoroacetyl)-2-[[1-[2-(trifluoromethoxy)phenyl]cyclobutyl]amino]pyrimidine-5-carbohydrazide;ethane.

Molecular Properties

Compound NameN'-(2,2-difluoroacetyl)-2-[[1-[2-(trifluoromethoxy)phenyl]cyclobutyl]amino]pyrimidine-5-carbohydrazide;ethane
PubChem CID145295819
Molecular FormulaC20H22F5N5O3
Molecular Weight475.42 g/mol
Exact Mass475.16
IUPAC NameN'-(2,2-difluoroacetyl)-2-[[1-[2-(trifluoromethoxy)phenyl]cyclobutyl]amino]pyrimidine-5-carbohydrazide;ethane
SMILESCC.O=C(NNC(=O)C(F)F)c1cnc(NC2(c3ccccc3OC(F)(F)F)CCC2)nc1
InChIInChI=1S/C18H16F5N5O3.C2H6/c19-13(20)15(30)28-27-14(29)10-8-24-16(25-9-10)26-17(6-3-7-17)11-4-1-2-5-12(11)31-18(21,22)23;1-2/h1-2,4-5,8-9,13H,3,6-7H2,(H,27,29)(H,28,30)(H,24,25,26);1-2H3
InChIKeyMCVHCYYRIGZIMM-UHFFFAOYSA-N
XLogP3.92
TPSA105.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.42
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[1-(2-chlorophenyl)cyclobutyl]amino]-N'-(2,2,2-trifluoroacetyl)pyrimidine-5-carbohydrazide;ethane
CID 145295624
2-[[1-(4-chloro-2-fluorophenyl)cyclopropyl]amino]-N'-(2,2-difluoroacetyl)pyrimidine-5-carbohydrazide;ethane
CID 145295882
1-[2-[[1-(2,4-difluorophenyl)cyclobutyl]amino]pyrimidin-5-yl]ethanone
CID 163957565
ethane;ethyl 2-[[1-(2,3-difluorophenyl)cyclobutyl]amino]pyrimidine-5-carboxylate
CID 145295552
2,2,2-trifluoro-N-[2-oxo-2-[2-[[1-[2-(trifluoromethoxy)phenyl]cyclobutyl]methyl]pyrimidin-5-yl]ethyl]acetamide
CID 159976252
ethyl 2-[[1-(2,4-difluorophenyl)cyclobutyl]amino]pyrimidine-5-carboxylate
CID 129033012
2-[[1-(3-chlorophenyl)cyclopropyl]amino]-N'-(2,2,2-trifluoroacetyl)pyrimidine-5-carbohydrazide
CID 129033045
1-[2-(trifluoromethoxy)phenyl]cyclobutane-1-carbonitrile;1-[2-(trifluoromethoxy)phenyl]cyclobutane-1-carboxamide
CID 159463673
1-[2-(trifluoromethoxy)phenyl]cyclopentan-1-ol
CID 55115980
N'-[2-(trifluoromethoxy)phenyl]sulfanylquinoline-3-carbohydrazide
CID 142129835
ethyl 2-[[1-[4-(trifluoromethoxy)phenyl]cyclobutyl]amino]pyrimidine-5-carboxylate;propyl 2-chloropyrimidine-5-carboxylate
CID 145295771
1-[2-(trifluoromethoxy)phenyl]cyclobutan-1-amine;hydrochloride
CID 129033013

Frequently Asked Questions

What is the IUPAC name of N'-(2,2-difluoroacetyl)-2-[[1-[2-(trifluoromethoxy)phenyl]cyclobutyl]amino]pyrimidine-5-carbohydrazide;ethane?
The IUPAC name of N'-(2,2-difluoroacetyl)-2-[[1-[2-(trifluoromethoxy)phenyl]cyclobutyl]amino]pyrimidine-5-carbohydrazide;ethane (CID 145295819) is N'-(2,2-difluoroacetyl)-2-[[1-[2-(trifluoromethoxy)phenyl]cyclobutyl]amino]pyrimidine-5-carbohydrazide;ethane.
What is the SMILES notation for N'-(2,2-difluoroacetyl)-2-[[1-[2-(trifluoromethoxy)phenyl]cyclobutyl]amino]pyrimidine-5-carbohydrazide;ethane?
The canonical SMILES for N'-(2,2-difluoroacetyl)-2-[[1-[2-(trifluoromethoxy)phenyl]cyclobutyl]amino]pyrimidine-5-carbohydrazide;ethane is CC.O=C(NNC(=O)C(F)F)c1cnc(NC2(c3ccccc3OC(F)(F)F)CCC2)nc1.
What is the InChIKey of N'-(2,2-difluoroacetyl)-2-[[1-[2-(trifluoromethoxy)phenyl]cyclobutyl]amino]pyrimidine-5-carbohydrazide;ethane?
The InChIKey is MCVHCYYRIGZIMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F5N5O3.C2H6/c19-13(20)15(30)28-27-14(29)10-8-24-16(25-9-10)26-17(6-3-7-17)11-4-1-2-5-12(11)31-18(21,22)23;1-2/h1-2,4-5,8-9,13H,3,6-7H2,(H,27,29)(H,28,30)(H,24,25,26);1-2H3.
What are the key properties of N'-(2,2-difluoroacetyl)-2-[[1-[2-(trifluoromethoxy)phenyl]cyclobutyl]amino]pyrimidine-5-carbohydrazide;ethane?
N'-(2,2-difluoroacetyl)-2-[[1-[2-(trifluoromethoxy)phenyl]cyclobutyl]amino]pyrimidine-5-carbohydrazide;ethane has a molecular weight of 475.42 g/mol, XLogP of 3.92, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2,2-difluoroacetyl)-2-[[1-[2-(trifluoromethoxy)phenyl]cyclobutyl]amino]pyrimidine-5-carbohydrazide;ethane is sourced from PubChem (CID 145295819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).