2-[[1-(3-chloro-2-fluorophenyl)cyclobutyl]amino]-N'-(2,2,2-trifluoroacetyl)pyrimidine-5-carbohydrazide

C17H14ClF4N5O2 — CID 129033067

IUPAC2-[[1-(3-chloro-2-fluorophenyl)cyclobutyl]amino]-N'-(2,2,2-trifluoroacetyl)pyrimidine-5-carbohydrazide
SMILESO=C(NNC(=O)C(F)(F)F)c1cnc(NC2(c3cccc(Cl)c3F)CCC2)nc1
InChIInChI=1S/C17H14ClF4N5O2/c18-11-4-1-3-10(12(11)19)16(5-2-6-16)25-15-23-7-9(8-24-15)13(28)26-27-14(29)17(20,21)22/h1,3-4,7-8H,2,5-6H2,(H,26,28)(H,27,29)(H,23,24,25)
InChIKeyXZMFJTRSSMYGPH-UHFFFAOYSA-N
MW431.78 g/mol
LogP3.08
Rot. Bonds4

About 2-[[1-(3-chloro-2-fluorophenyl)cyclobutyl]amino]-N'-(2,2,2-trifluoroacetyl)pyrimidine-5-carbohydrazide

2-[[1-(3-chloro-2-fluorophenyl)cyclobutyl]amino]-N'-(2,2,2-trifluoroacetyl)pyrimidine-5-carbohydrazide (PubChem CID 129033067) has the molecular formula C17H14ClF4N5O2 and a molecular weight of 431.78 g/mol. Its IUPAC name is 2-[[1-(3-chloro-2-fluorophenyl)cyclobutyl]amino]-N'-(2,2,2-trifluoroacetyl)pyrimidine-5-carbohydrazide.

Molecular Properties

Compound Name2-[[1-(3-chloro-2-fluorophenyl)cyclobutyl]amino]-N'-(2,2,2-trifluoroacetyl)pyrimidine-5-carbohydrazide
PubChem CID129033067
Molecular FormulaC17H14ClF4N5O2
Molecular Weight431.78 g/mol
Exact Mass431.08
IUPAC Name2-[[1-(3-chloro-2-fluorophenyl)cyclobutyl]amino]-N'-(2,2,2-trifluoroacetyl)pyrimidine-5-carbohydrazide
SMILESO=C(NNC(=O)C(F)(F)F)c1cnc(NC2(c3cccc(Cl)c3F)CCC2)nc1
InChIInChI=1S/C17H14ClF4N5O2/c18-11-4-1-3-10(12(11)19)16(5-2-6-16)25-15-23-7-9(8-24-15)13(28)26-27-14(29)17(20,21)22/h1,3-4,7-8H,2,5-6H2,(H,26,28)(H,27,29)(H,23,24,25)
InChIKeyXZMFJTRSSMYGPH-UHFFFAOYSA-N
XLogP3.08
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.78
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(3-chlorophenyl)cyclopropyl]amino]-N'-(2,2,2-trifluoroacetyl)pyrimidine-5-carbohydrazide
CID 129033045
2-[[1-(3-chloro-4-fluorophenyl)cyclopropyl]amino]-N'-(2,2,2-trifluoroacetyl)pyrimidine-5-carbohydrazide
CID 129032907
ethane;2-[[1-(3-fluorophenyl)cyclopropyl]amino]-N'-(2,2,2-trifluoroacetyl)pyrimidine-5-carbohydrazide
CID 145295784
2-[[1-(5-chloro-2-fluorophenyl)cyclobutyl]amino]-N'-(2,2-difluoroacetyl)pyrimidine-5-carbohydrazide
CID 129032833
2-[[1-(2,4-dichlorophenyl)cyclobutyl]amino]-N'-(2,2-difluoroacetyl)pyrimidine-5-carbohydrazide
CID 129032983
N'-(2,2-difluoroacetyl)-2-[[1-[2-(trifluoromethoxy)phenyl]cyclobutyl]amino]pyrimidine-5-carbohydrazide;ethane
CID 145295819
ethane;ethyl 2-[[1-(2,3-difluorophenyl)cyclobutyl]amino]pyrimidine-5-carboxylate
CID 145295552
2-[[1-(4-chloro-2-fluorophenyl)cyclopropyl]amino]-N'-(2,2-difluoroacetyl)pyrimidine-5-carbohydrazide;ethane
CID 145295882
N'-(3,3-difluoroprop-1-en-2-yl)-2-[[1-(4-methylphenyl)cyclobutyl]amino]pyrimidine-5-carbohydrazide
CID 129056588
1-[2-[[1-(2,4-difluorophenyl)cyclobutyl]amino]pyrimidin-5-yl]ethanone
CID 163957565
N-[2-[2-[[1-(3-chloro-2-fluorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]-2-oxoethyl]-2,2,2-trifluoroacetamide;2-[2-[[1-(3-chloro-2-fluorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]-5-(trifluoromethyl)-1,3,4-oxadiazole
CID 159319150

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3-chloro-2-fluorophenyl)cyclobutyl]amino]-N'-(2,2,2-trifluoroacetyl)pyrimidine-5-carbohydrazide?
The IUPAC name of 2-[[1-(3-chloro-2-fluorophenyl)cyclobutyl]amino]-N'-(2,2,2-trifluoroacetyl)pyrimidine-5-carbohydrazide (CID 129033067) is 2-[[1-(3-chloro-2-fluorophenyl)cyclobutyl]amino]-N'-(2,2,2-trifluoroacetyl)pyrimidine-5-carbohydrazide.
What is the SMILES notation for 2-[[1-(3-chloro-2-fluorophenyl)cyclobutyl]amino]-N'-(2,2,2-trifluoroacetyl)pyrimidine-5-carbohydrazide?
The canonical SMILES for 2-[[1-(3-chloro-2-fluorophenyl)cyclobutyl]amino]-N'-(2,2,2-trifluoroacetyl)pyrimidine-5-carbohydrazide is O=C(NNC(=O)C(F)(F)F)c1cnc(NC2(c3cccc(Cl)c3F)CCC2)nc1.
What is the InChIKey of 2-[[1-(3-chloro-2-fluorophenyl)cyclobutyl]amino]-N'-(2,2,2-trifluoroacetyl)pyrimidine-5-carbohydrazide?
The InChIKey is XZMFJTRSSMYGPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClF4N5O2/c18-11-4-1-3-10(12(11)19)16(5-2-6-16)25-15-23-7-9(8-24-15)13(28)26-27-14(29)17(20,21)22/h1,3-4,7-8H,2,5-6H2,(H,26,28)(H,27,29)(H,23,24,25).
What are the key properties of 2-[[1-(3-chloro-2-fluorophenyl)cyclobutyl]amino]-N'-(2,2,2-trifluoroacetyl)pyrimidine-5-carbohydrazide?
2-[[1-(3-chloro-2-fluorophenyl)cyclobutyl]amino]-N'-(2,2,2-trifluoroacetyl)pyrimidine-5-carbohydrazide has a molecular weight of 431.78 g/mol, XLogP of 3.08, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3-chloro-2-fluorophenyl)cyclobutyl]amino]-N'-(2,2,2-trifluoroacetyl)pyrimidine-5-carbohydrazide is sourced from PubChem (CID 129033067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).