N-carbamimidoyl-4-fluoro-N-[4-fluoro-3-(trifluoromethyl)benzoyl]-3-(trifluoromethyl)benzamide

C17H9F8N3O2 — CID 22986987

IUPACN-carbamimidoyl-4-fluoro-N-[4-fluoro-3-(trifluoromethyl)benzoyl]-3-(trifluoromethyl)benzamide
SMILES[H]/N=C(\N)N(C(=O)c1ccc(F)c(C(F)(F)F)c1)C(=O)c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C17H9F8N3O2/c18-11-3-1-7(5-9(11)16(20,21)22)13(29)28(15(26)27)14(30)8-2-4-12(19)10(6-8)17(23,24)25/h1-6H,(H3,26,27)
InChIKeyIPEVMJROVBURJN-UHFFFAOYSA-N
MW439.26 g/mol
LogP4.18
Rot. Bonds2

About N-carbamimidoyl-4-fluoro-N-[4-fluoro-3-(trifluoromethyl)benzoyl]-3-(trifluoromethyl)benzamide

N-carbamimidoyl-4-fluoro-N-[4-fluoro-3-(trifluoromethyl)benzoyl]-3-(trifluoromethyl)benzamide (PubChem CID 22986987) has the molecular formula C17H9F8N3O2 and a molecular weight of 439.26 g/mol. Its IUPAC name is N-carbamimidoyl-4-fluoro-N-[4-fluoro-3-(trifluoromethyl)benzoyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-carbamimidoyl-4-fluoro-N-[4-fluoro-3-(trifluoromethyl)benzoyl]-3-(trifluoromethyl)benzamide
PubChem CID22986987
Molecular FormulaC17H9F8N3O2
Molecular Weight439.26 g/mol
Exact Mass439.06
IUPAC NameN-carbamimidoyl-4-fluoro-N-[4-fluoro-3-(trifluoromethyl)benzoyl]-3-(trifluoromethyl)benzamide
SMILES[H]/N=C(\N)N(C(=O)c1ccc(F)c(C(F)(F)F)c1)C(=O)c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C17H9F8N3O2/c18-11-3-1-7(5-9(11)16(20,21)22)13(29)28(15(26)27)14(30)8-2-4-12(19)10(6-8)17(23,24)25/h1-6H,(H3,26,27)
InChIKeyIPEVMJROVBURJN-UHFFFAOYSA-N
XLogP4.18
TPSA87.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.26
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-{3-oxo-2-[3-(trifluoromethyl)benzoyl]-2,3-dihydro-1,2,4-thiadiazol-5-yl}benzenecarboxamide
CID 4303516
Benzamide, 3-trifluoromethyl-2-fluoro-N-(3-trifluoromethyl-2-fluorobenzoyl)-N-methyl-
CID 91730966
Benzamide, 3-trifluoromethyl-2-fluoro-N-(3-trifluoromethyl-2-fluorobenzoyl)-N-propyl-
CID 91730967
Benzamide, 3-trifluoromethyl-2-fluoro-N-(3-trifluoromethyl-2-fluorobenzoyl)-N-butyl-
CID 91730968
Benzamide, 3-trifluoromethyl-2-fluoro-N-(3-trifluoromethyl-2-fluorobenzoyl)-N-ethyl-
CID 91731020
2,2-Bis-(benzoylamino)hexafluoropropane
CID 12571619
(e)-N-3-phenylacryloyl-3,5-bis-trifluoromethylbenzamide
CID 102255329
Dibenzoylurea
CID 22323275
N'-dibenzoylguanidine
CID 22986989
3-methyl-N-[(3-methylbenzoyl)carbamoyl]benzamide
CID 134851134
N-(N-benzoylcarbamimidoyl)benzamide
CID 138971088
3-(trifluoromethyl)-N-[3-(trifluoromethyl)benzoyl]benzamide
CID 10948411

Frequently Asked Questions

What is the IUPAC name of N-carbamimidoyl-4-fluoro-N-[4-fluoro-3-(trifluoromethyl)benzoyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-carbamimidoyl-4-fluoro-N-[4-fluoro-3-(trifluoromethyl)benzoyl]-3-(trifluoromethyl)benzamide (CID 22986987) is N-carbamimidoyl-4-fluoro-N-[4-fluoro-3-(trifluoromethyl)benzoyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-carbamimidoyl-4-fluoro-N-[4-fluoro-3-(trifluoromethyl)benzoyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-carbamimidoyl-4-fluoro-N-[4-fluoro-3-(trifluoromethyl)benzoyl]-3-(trifluoromethyl)benzamide is [H]/N=C(\N)N(C(=O)c1ccc(F)c(C(F)(F)F)c1)C(=O)c1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of N-carbamimidoyl-4-fluoro-N-[4-fluoro-3-(trifluoromethyl)benzoyl]-3-(trifluoromethyl)benzamide?
The InChIKey is IPEVMJROVBURJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9F8N3O2/c18-11-3-1-7(5-9(11)16(20,21)22)13(29)28(15(26)27)14(30)8-2-4-12(19)10(6-8)17(23,24)25/h1-6H,(H3,26,27).
What are the key properties of N-carbamimidoyl-4-fluoro-N-[4-fluoro-3-(trifluoromethyl)benzoyl]-3-(trifluoromethyl)benzamide?
N-carbamimidoyl-4-fluoro-N-[4-fluoro-3-(trifluoromethyl)benzoyl]-3-(trifluoromethyl)benzamide has a molecular weight of 439.26 g/mol, XLogP of 4.18, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-carbamimidoyl-4-fluoro-N-[4-fluoro-3-(trifluoromethyl)benzoyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 22986987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).