ethane;2-[[1-(3-fluorophenyl)cyclopropyl]amino]-N'-(2,2,2-trifluoroacetyl)pyrimidine-5-carbohydrazide

C18H19F4N5O2 — CID 145295784

IUPACethane;2-[[1-(3-fluorophenyl)cyclopropyl]amino]-N'-(2,2,2-trifluoroacetyl)pyrimidine-5-carbohydrazide
SMILESCC.O=C(NNC(=O)C(F)(F)F)c1cnc(NC2(c3cccc(F)c3)CC2)nc1
InChIInChI=1S/C16H13F4N5O2.C2H6/c17-11-3-1-2-10(6-11)15(4-5-15)23-14-21-7-9(8-22-14)12(26)24-25-13(27)16(18,19)20;1-2/h1-3,6-8H,4-5H2,(H,24,26)(H,25,27)(H,21,22,23);1-2H3
InChIKeyPDRNLQAWRLHFKQ-UHFFFAOYSA-N
MW413.38 g/mol
LogP3.07
Rot. Bonds4

About ethane;2-[[1-(3-fluorophenyl)cyclopropyl]amino]-N'-(2,2,2-trifluoroacetyl)pyrimidine-5-carbohydrazide

ethane;2-[[1-(3-fluorophenyl)cyclopropyl]amino]-N'-(2,2,2-trifluoroacetyl)pyrimidine-5-carbohydrazide (PubChem CID 145295784) has the molecular formula C18H19F4N5O2 and a molecular weight of 413.38 g/mol. Its IUPAC name is ethane;2-[[1-(3-fluorophenyl)cyclopropyl]amino]-N'-(2,2,2-trifluoroacetyl)pyrimidine-5-carbohydrazide.

Molecular Properties

Compound Nameethane;2-[[1-(3-fluorophenyl)cyclopropyl]amino]-N'-(2,2,2-trifluoroacetyl)pyrimidine-5-carbohydrazide
PubChem CID145295784
Molecular FormulaC18H19F4N5O2
Molecular Weight413.38 g/mol
Exact Mass413.15
IUPAC Nameethane;2-[[1-(3-fluorophenyl)cyclopropyl]amino]-N'-(2,2,2-trifluoroacetyl)pyrimidine-5-carbohydrazide
SMILESCC.O=C(NNC(=O)C(F)(F)F)c1cnc(NC2(c3cccc(F)c3)CC2)nc1
InChIInChI=1S/C16H13F4N5O2.C2H6/c17-11-3-1-2-10(6-11)15(4-5-15)23-14-21-7-9(8-22-14)12(26)24-25-13(27)16(18,19)20;1-2/h1-3,6-8H,4-5H2,(H,24,26)(H,25,27)(H,21,22,23);1-2H3
InChIKeyPDRNLQAWRLHFKQ-UHFFFAOYSA-N
XLogP3.07
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.38
LogP ≤ 53.07
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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Frequently Asked Questions

What is the IUPAC name of ethane;2-[[1-(3-fluorophenyl)cyclopropyl]amino]-N'-(2,2,2-trifluoroacetyl)pyrimidine-5-carbohydrazide?
The IUPAC name of ethane;2-[[1-(3-fluorophenyl)cyclopropyl]amino]-N'-(2,2,2-trifluoroacetyl)pyrimidine-5-carbohydrazide (CID 145295784) is ethane;2-[[1-(3-fluorophenyl)cyclopropyl]amino]-N'-(2,2,2-trifluoroacetyl)pyrimidine-5-carbohydrazide.
What is the SMILES notation for ethane;2-[[1-(3-fluorophenyl)cyclopropyl]amino]-N'-(2,2,2-trifluoroacetyl)pyrimidine-5-carbohydrazide?
The canonical SMILES for ethane;2-[[1-(3-fluorophenyl)cyclopropyl]amino]-N'-(2,2,2-trifluoroacetyl)pyrimidine-5-carbohydrazide is CC.O=C(NNC(=O)C(F)(F)F)c1cnc(NC2(c3cccc(F)c3)CC2)nc1.
What is the InChIKey of ethane;2-[[1-(3-fluorophenyl)cyclopropyl]amino]-N'-(2,2,2-trifluoroacetyl)pyrimidine-5-carbohydrazide?
The InChIKey is PDRNLQAWRLHFKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F4N5O2.C2H6/c17-11-3-1-2-10(6-11)15(4-5-15)23-14-21-7-9(8-22-14)12(26)24-25-13(27)16(18,19)20;1-2/h1-3,6-8H,4-5H2,(H,24,26)(H,25,27)(H,21,22,23);1-2H3.
What are the key properties of ethane;2-[[1-(3-fluorophenyl)cyclopropyl]amino]-N'-(2,2,2-trifluoroacetyl)pyrimidine-5-carbohydrazide?
ethane;2-[[1-(3-fluorophenyl)cyclopropyl]amino]-N'-(2,2,2-trifluoroacetyl)pyrimidine-5-carbohydrazide has a molecular weight of 413.38 g/mol, XLogP of 3.07, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[[1-(3-fluorophenyl)cyclopropyl]amino]-N'-(2,2,2-trifluoroacetyl)pyrimidine-5-carbohydrazide is sourced from PubChem (CID 145295784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).