N-[3-[[(4-nitrobenzoyl)amino]carbamoyl]phenyl]-3-(trifluoromethyl)benzamide

C22H15F3N4O5 — CID 126231349

IUPACN-[3-[[(4-nitrobenzoyl)amino]carbamoyl]phenyl]-3-(trifluoromethyl)benzamide
SMILESO=C(NNC(=O)c1cccc(NC(=O)c2cccc(C(F)(F)F)c2)c1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H15F3N4O5/c23-22(24,25)16-5-1-3-14(11-16)19(30)26-17-6-2-4-15(12-17)21(32)28-27-20(31)13-7-9-18(10-8-13)29(33)34/h1-12H,(H,26,30)(H,27,31)(H,28,32)
InChIKeyPBUZDNIQNATOSH-UHFFFAOYSA-N
MW472.38 g/mol
LogP3.94
Rot. Bonds5

About N-[3-[[(4-nitrobenzoyl)amino]carbamoyl]phenyl]-3-(trifluoromethyl)benzamide

N-[3-[[(4-nitrobenzoyl)amino]carbamoyl]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 126231349) has the molecular formula C22H15F3N4O5 and a molecular weight of 472.38 g/mol. Its IUPAC name is N-[3-[[(4-nitrobenzoyl)amino]carbamoyl]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[[(4-nitrobenzoyl)amino]carbamoyl]phenyl]-3-(trifluoromethyl)benzamide
PubChem CID126231349
Molecular FormulaC22H15F3N4O5
Molecular Weight472.38 g/mol
Exact Mass472.10
IUPAC NameN-[3-[[(4-nitrobenzoyl)amino]carbamoyl]phenyl]-3-(trifluoromethyl)benzamide
SMILESO=C(NNC(=O)c1cccc(NC(=O)c2cccc(C(F)(F)F)c2)c1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H15F3N4O5/c23-22(24,25)16-5-1-3-14(11-16)19(30)26-17-6-2-4-15(12-17)21(32)28-27-20(31)13-7-9-18(10-8-13)29(33)34/h1-12H,(H,26,30)(H,27,31)(H,28,32)
InChIKeyPBUZDNIQNATOSH-UHFFFAOYSA-N
XLogP3.94
TPSA130.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.38
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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Related Compounds

4-[(4-nitrobenzoyl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 1118911
3-[(4-nitrobenzoyl)carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 26168227
3-nitro-N-[3-(trifluoromethyl)phenyl]benzamide
CID 767050
N-[3-[[(4-chlorobenzoyl)amino]carbamoyl]phenyl]-3-(trifluoromethyl)benzamide
CID 126224742
N-[3-[[(4-chlorobenzoyl)amino]carbamoyl]phenyl]-4-nitrobenzamide
CID 126229161
4-nitro-N-[3-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]benzamide
CID 26593345
3-[(4-nitrobenzoyl)amino]-N-(3-nitrophenyl)benzamide
CID 17259456
N-(4-fluorophenyl)-3-[(4-nitrobenzoyl)amino]benzamide
CID 26158826
3-nitro-N-[4-(trifluoromethyl)phenyl]benzamide
CID 709324
3-[[2-[(3-nitrobenzoyl)amino]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 24626073
3,4-diethoxy-N-[3-[[(4-nitrobenzoyl)amino]carbamoyl]phenyl]benzamide
CID 126225259
3-[(4-bromobenzoyl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 54791205

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(4-nitrobenzoyl)amino]carbamoyl]phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[[(4-nitrobenzoyl)amino]carbamoyl]phenyl]-3-(trifluoromethyl)benzamide (CID 126231349) is N-[3-[[(4-nitrobenzoyl)amino]carbamoyl]phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[[(4-nitrobenzoyl)amino]carbamoyl]phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[[(4-nitrobenzoyl)amino]carbamoyl]phenyl]-3-(trifluoromethyl)benzamide is O=C(NNC(=O)c1cccc(NC(=O)c2cccc(C(F)(F)F)c2)c1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[3-[[(4-nitrobenzoyl)amino]carbamoyl]phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is PBUZDNIQNATOSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3N4O5/c23-22(24,25)16-5-1-3-14(11-16)19(30)26-17-6-2-4-15(12-17)21(32)28-27-20(31)13-7-9-18(10-8-13)29(33)34/h1-12H,(H,26,30)(H,27,31)(H,28,32).
What are the key properties of N-[3-[[(4-nitrobenzoyl)amino]carbamoyl]phenyl]-3-(trifluoromethyl)benzamide?
N-[3-[[(4-nitrobenzoyl)amino]carbamoyl]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 472.38 g/mol, XLogP of 3.94, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(4-nitrobenzoyl)amino]carbamoyl]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 126231349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).