4-[2-(hydroxycarbamoyl)-4-nitrophenyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide

C19H18F3N5O5 — CID 158123062

IUPAC4-[2-(hydroxycarbamoyl)-4-nitrophenyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
SMILESO=C(NO)c1cc([N+](=O)[O-])ccc1N1CCN(C(=O)Nc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C19H18F3N5O5/c20-19(21,22)12-2-1-3-13(10-12)23-18(29)26-8-6-25(7-9-26)16-5-4-14(27(31)32)11-15(16)17(28)24-30/h1-5,10-11,30H,6-9H2,(H,23,29)(H,24,28)
InChIKeyCVYBKCBOTQONPW-UHFFFAOYSA-N
MW453.38 g/mol
LogP3.09
Rot. Bonds4

About 4-[2-(hydroxycarbamoyl)-4-nitrophenyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide

4-[2-(hydroxycarbamoyl)-4-nitrophenyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide (PubChem CID 158123062) has the molecular formula C19H18F3N5O5 and a molecular weight of 453.38 g/mol. Its IUPAC name is 4-[2-(hydroxycarbamoyl)-4-nitrophenyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[2-(hydroxycarbamoyl)-4-nitrophenyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
PubChem CID158123062
Molecular FormulaC19H18F3N5O5
Molecular Weight453.38 g/mol
Exact Mass453.13
IUPAC Name4-[2-(hydroxycarbamoyl)-4-nitrophenyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
SMILESO=C(NO)c1cc([N+](=O)[O-])ccc1N1CCN(C(=O)Nc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C19H18F3N5O5/c20-19(21,22)12-2-1-3-13(10-12)23-18(29)26-8-6-25(7-9-26)16-5-4-14(27(31)32)11-15(16)17(28)24-30/h1-5,10-11,30H,6-9H2,(H,23,29)(H,24,28)
InChIKeyCVYBKCBOTQONPW-UHFFFAOYSA-N
XLogP3.09
TPSA128.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.38
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-nitro-2-[[3-(trifluoromethyl)phenyl]carbamoyl]benzoic acid
CID 3942380
2-chloro-5-nitro-N-[3-(trifluoromethyl)phenyl]benzamide
CID 774440
4-(2-hydroxyphenyl)-N-(3-nitrophenyl)piperazine-1-carboxamide
CID 27869268
4-[4-(cyclopropanecarbonylamino)-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 42678626
4-(4-hydroxyphenyl)-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 4129039
4-(2-methylphenyl)-N-(3-nitrophenyl)piperazine-1-carboxamide
CID 31771873
4-[(5-nitro-2-piperidin-1-ylbenzoyl)amino]-N-phenylpiperidine-1-carboxamide
CID 55502038
N-(3-nitrophenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
CID 1295436
3-nitro-N-[3-(trifluoromethyl)phenyl]benzamide
CID 767050
2-(azepan-1-yl)-N-(3-methylphenyl)-5-nitrobenzamide
CID 2948692
N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 22614394
4-(azepan-1-yl)-3-nitro-N-[3-(trifluoromethyl)phenyl]benzamide
CID 2948444

Frequently Asked Questions

What is the IUPAC name of 4-[2-(hydroxycarbamoyl)-4-nitrophenyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The IUPAC name of 4-[2-(hydroxycarbamoyl)-4-nitrophenyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide (CID 158123062) is 4-[2-(hydroxycarbamoyl)-4-nitrophenyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-[2-(hydroxycarbamoyl)-4-nitrophenyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The canonical SMILES for 4-[2-(hydroxycarbamoyl)-4-nitrophenyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide is O=C(NO)c1cc([N+](=O)[O-])ccc1N1CCN(C(=O)Nc2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 4-[2-(hydroxycarbamoyl)-4-nitrophenyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The InChIKey is CVYBKCBOTQONPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N5O5/c20-19(21,22)12-2-1-3-13(10-12)23-18(29)26-8-6-25(7-9-26)16-5-4-14(27(31)32)11-15(16)17(28)24-30/h1-5,10-11,30H,6-9H2,(H,23,29)(H,24,28).
What are the key properties of 4-[2-(hydroxycarbamoyl)-4-nitrophenyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
4-[2-(hydroxycarbamoyl)-4-nitrophenyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide has a molecular weight of 453.38 g/mol, XLogP of 3.09, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(hydroxycarbamoyl)-4-nitrophenyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 158123062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).