N-[5-nitro-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetamide

C16H13F3N4O4 — CID 122485749

IUPACN-[5-nitro-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetamide
SMILESCC(=O)Nc1cc([N+](=O)[O-])ccc1NC(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H13F3N4O4/c1-9(24)20-14-8-12(23(26)27)5-6-13(14)22-15(25)21-11-4-2-3-10(7-11)16(17,18)19/h2-8H,1H3,(H,20,24)(H2,21,22,25)
InChIKeyJGRMFCTUEGOMLS-UHFFFAOYSA-N
MW382.30 g/mol
LogP4.22
Rot. Bonds4

About N-[5-nitro-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetamide

N-[5-nitro-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetamide (PubChem CID 122485749) has the molecular formula C16H13F3N4O4 and a molecular weight of 382.30 g/mol. Its IUPAC name is N-[5-nitro-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetamide.

Molecular Properties

Compound NameN-[5-nitro-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetamide
PubChem CID122485749
Molecular FormulaC16H13F3N4O4
Molecular Weight382.30 g/mol
Exact Mass382.09
IUPAC NameN-[5-nitro-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetamide
SMILESCC(=O)Nc1cc([N+](=O)[O-])ccc1NC(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H13F3N4O4/c1-9(24)20-14-8-12(23(26)27)5-6-13(14)22-15(25)21-11-4-2-3-10(7-11)16(17,18)19/h2-8H,1H3,(H,20,24)(H2,21,22,25)
InChIKeyJGRMFCTUEGOMLS-UHFFFAOYSA-N
XLogP4.22
TPSA113.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.30
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-nitro-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetamide?
The IUPAC name of N-[5-nitro-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetamide (CID 122485749) is N-[5-nitro-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetamide.
What is the SMILES notation for N-[5-nitro-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetamide?
The canonical SMILES for N-[5-nitro-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetamide is CC(=O)Nc1cc([N+](=O)[O-])ccc1NC(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[5-nitro-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetamide?
The InChIKey is JGRMFCTUEGOMLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N4O4/c1-9(24)20-14-8-12(23(26)27)5-6-13(14)22-15(25)21-11-4-2-3-10(7-11)16(17,18)19/h2-8H,1H3,(H,20,24)(H2,21,22,25).
What are the key properties of N-[5-nitro-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetamide?
N-[5-nitro-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetamide has a molecular weight of 382.30 g/mol, XLogP of 4.22, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-nitro-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetamide is sourced from PubChem (CID 122485749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).