4-tert-butyl-N-[4-(cyclopropanecarbonylamino)-2-(trifluoromethyl)phenyl]-3-nitrobenzamide

C22H22F3N3O4 — CID 30214792

IUPAC4-tert-butyl-N-[4-(cyclopropanecarbonylamino)-2-(trifluoromethyl)phenyl]-3-nitrobenzamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2ccc(NC(=O)C3CC3)cc2C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C22H22F3N3O4/c1-21(2,3)15-8-6-13(10-18(15)28(31)32)20(30)27-17-9-7-14(11-16(17)22(23,24)25)26-19(29)12-4-5-12/h6-12H,4-5H2,1-3H3,(H,26,29)(H,27,30)
InChIKeyJAJDLBHRFAQWTA-UHFFFAOYSA-N
MW449.43 g/mol
LogP5.51
Rot. Bonds5

About 4-tert-butyl-N-[4-(cyclopropanecarbonylamino)-2-(trifluoromethyl)phenyl]-3-nitrobenzamide

4-tert-butyl-N-[4-(cyclopropanecarbonylamino)-2-(trifluoromethyl)phenyl]-3-nitrobenzamide (PubChem CID 30214792) has the molecular formula C22H22F3N3O4 and a molecular weight of 449.43 g/mol. Its IUPAC name is 4-tert-butyl-N-[4-(cyclopropanecarbonylamino)-2-(trifluoromethyl)phenyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[4-(cyclopropanecarbonylamino)-2-(trifluoromethyl)phenyl]-3-nitrobenzamide
PubChem CID30214792
Molecular FormulaC22H22F3N3O4
Molecular Weight449.43 g/mol
Exact Mass449.16
IUPAC Name4-tert-butyl-N-[4-(cyclopropanecarbonylamino)-2-(trifluoromethyl)phenyl]-3-nitrobenzamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2ccc(NC(=O)C3CC3)cc2C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C22H22F3N3O4/c1-21(2,3)15-8-6-13(10-18(15)28(31)32)20(30)27-17-9-7-14(11-16(17)22(23,24)25)26-19(29)12-4-5-12/h6-12H,4-5H2,1-3H3,(H,26,29)(H,27,30)
InChIKeyJAJDLBHRFAQWTA-UHFFFAOYSA-N
XLogP5.51
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.43
LogP ≤ 55.51
H-Bond Donors ≤ 52
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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Related Compounds

N-[4-(cyclopropanecarbonylamino)-2-(trifluoromethyl)phenyl]pyridine-4-carboxamide
CID 17462810
N-[4-[(4-chloro-3-nitrobenzoyl)amino]-3-(trifluoromethyl)phenyl]oxolane-2-carboxamide
CID 55782239
N-[4-(cyclopropanecarbonylamino)-2-(trifluoromethyl)phenyl]furan-3-carboxamide
CID 30089718
N-[4-(cyclopropanecarbonylamino)-2-(trifluoromethyl)phenyl]-2,3-diethylquinoxaline-6-carboxamide
CID 30214766
N-[4-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]-3-(trifluoromethyl)phenyl]furan-3-carboxamide
CID 55782409
4-chloro-N-[4-chloro-2-(trifluoromethyl)phenyl]-3-nitrobenzamide
CID 1336327
N-[4-[(4-fluorobenzoyl)amino]-2-(trifluoromethyl)phenyl]-2-nitrobenzamide
CID 52598903
N-[4-(cyclopropanecarbonylamino)-2-(trifluoromethyl)phenyl]-6-methylpyridine-2-carboxamide
CID 32898423
N-[4-chloro-2-(trifluoromethyl)phenyl]-3-methyl-4-nitrobenzamide
CID 4512622
4-tert-butyl-N-[4-[2-(methylamino)-2-oxoethyl]phenyl]-3-nitrobenzamide
CID 36545358
N-[3-(4-acetyl-2-nitroanilino)phenyl]cyclopropanecarboxamide
CID 36725051
4-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]benzamide
CID 3834916

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[4-(cyclopropanecarbonylamino)-2-(trifluoromethyl)phenyl]-3-nitrobenzamide?
The IUPAC name of 4-tert-butyl-N-[4-(cyclopropanecarbonylamino)-2-(trifluoromethyl)phenyl]-3-nitrobenzamide (CID 30214792) is 4-tert-butyl-N-[4-(cyclopropanecarbonylamino)-2-(trifluoromethyl)phenyl]-3-nitrobenzamide.
What is the SMILES notation for 4-tert-butyl-N-[4-(cyclopropanecarbonylamino)-2-(trifluoromethyl)phenyl]-3-nitrobenzamide?
The canonical SMILES for 4-tert-butyl-N-[4-(cyclopropanecarbonylamino)-2-(trifluoromethyl)phenyl]-3-nitrobenzamide is CC(C)(C)c1ccc(C(=O)Nc2ccc(NC(=O)C3CC3)cc2C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 4-tert-butyl-N-[4-(cyclopropanecarbonylamino)-2-(trifluoromethyl)phenyl]-3-nitrobenzamide?
The InChIKey is JAJDLBHRFAQWTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O4/c1-21(2,3)15-8-6-13(10-18(15)28(31)32)20(30)27-17-9-7-14(11-16(17)22(23,24)25)26-19(29)12-4-5-12/h6-12H,4-5H2,1-3H3,(H,26,29)(H,27,30).
What are the key properties of 4-tert-butyl-N-[4-(cyclopropanecarbonylamino)-2-(trifluoromethyl)phenyl]-3-nitrobenzamide?
4-tert-butyl-N-[4-(cyclopropanecarbonylamino)-2-(trifluoromethyl)phenyl]-3-nitrobenzamide has a molecular weight of 449.43 g/mol, XLogP of 5.51, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[4-(cyclopropanecarbonylamino)-2-(trifluoromethyl)phenyl]-3-nitrobenzamide is sourced from PubChem (CID 30214792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).