4-[(3R)-3-methylpiperidin-1-yl]-3-nitro-N-[3-(trifluoromethyl)phenyl]benzamide

C20H20F3N3O3 — CID 7900719

IUPAC4-[(3R)-3-methylpiperidin-1-yl]-3-nitro-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESC[C@@H]1CCCN(c2ccc(C(=O)Nc3cccc(C(F)(F)F)c3)cc2[N+](=O)[O-])C1
InChIInChI=1S/C20H20F3N3O3/c1-13-4-3-9-25(12-13)17-8-7-14(10-18(17)26(28)29)19(27)24-16-6-2-5-15(11-16)20(21,22)23/h2,5-8,10-11,13H,3-4,9,12H2,1H3,(H,24,27)/t13-/m1/s1
InChIKeyZLVQBCZECVZEFM-CYBMUJFWSA-N
MW407.39 g/mol
LogP5.10
Rot. Bonds4

About 4-[(3R)-3-methylpiperidin-1-yl]-3-nitro-N-[3-(trifluoromethyl)phenyl]benzamide

4-[(3R)-3-methylpiperidin-1-yl]-3-nitro-N-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 7900719) has the molecular formula C20H20F3N3O3 and a molecular weight of 407.39 g/mol. Its IUPAC name is 4-[(3R)-3-methylpiperidin-1-yl]-3-nitro-N-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name4-[(3R)-3-methylpiperidin-1-yl]-3-nitro-N-[3-(trifluoromethyl)phenyl]benzamide
PubChem CID7900719
Molecular FormulaC20H20F3N3O3
Molecular Weight407.39 g/mol
Exact Mass407.15
IUPAC Name4-[(3R)-3-methylpiperidin-1-yl]-3-nitro-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESC[C@@H]1CCCN(c2ccc(C(=O)Nc3cccc(C(F)(F)F)c3)cc2[N+](=O)[O-])C1
InChIInChI=1S/C20H20F3N3O3/c1-13-4-3-9-25(12-13)17-8-7-14(10-18(17)26(28)29)19(27)24-16-6-2-5-15(11-16)20(21,22)23/h2,5-8,10-11,13H,3-4,9,12H2,1H3,(H,24,27)/t13-/m1/s1
InChIKeyZLVQBCZECVZEFM-CYBMUJFWSA-N
XLogP5.10
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.39
LogP ≤ 55.10
H-Bond Donors ≤ 51
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

4-(azepan-1-yl)-3-nitro-N-[3-(trifluoromethyl)phenyl]benzamide
CID 2948444
N-[3-(cyclopropylsulfamoyl)phenyl]-4-(3-methylpiperidin-1-yl)-3-nitrobenzamide
CID 46677915
N-(3-chloro-4-methylphenyl)-4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide
CID 7900467
N-(3,5-dimethoxyphenyl)-4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzamide
CID 7922620
N-[2,6-di(propan-2-yl)phenyl]-4-(3-methylpiperidin-1-yl)-3-nitrobenzamide
CID 18276209
N-(2-methylphenyl)-4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide
CID 7892873
4-(3-methylpiperidin-1-yl)-3-nitro-N-(3,4,5-trimethoxyphenyl)benzamide
CID 18273584
4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide
CID 7831848
N-(3-acetamido-4-methoxyphenyl)-4-(3-methylpiperidin-1-yl)-3-nitrobenzamide
CID 46540871
N-[3-[(4-tert-butylbenzoyl)amino]phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 23098632
N-(2-ethyl-6-methylphenyl)-4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzamide
CID 7900264
N-(3-hydroxy-2-pyridinyl)-4-(3-methylpiperidin-1-yl)-3-nitrobenzamide
CID 46652921

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-methylpiperidin-1-yl]-3-nitro-N-[3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 4-[(3R)-3-methylpiperidin-1-yl]-3-nitro-N-[3-(trifluoromethyl)phenyl]benzamide (CID 7900719) is 4-[(3R)-3-methylpiperidin-1-yl]-3-nitro-N-[3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 4-[(3R)-3-methylpiperidin-1-yl]-3-nitro-N-[3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 4-[(3R)-3-methylpiperidin-1-yl]-3-nitro-N-[3-(trifluoromethyl)phenyl]benzamide is C[C@@H]1CCCN(c2ccc(C(=O)Nc3cccc(C(F)(F)F)c3)cc2[N+](=O)[O-])C1.
What is the InChIKey of 4-[(3R)-3-methylpiperidin-1-yl]-3-nitro-N-[3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is ZLVQBCZECVZEFM-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H20F3N3O3/c1-13-4-3-9-25(12-13)17-8-7-14(10-18(17)26(28)29)19(27)24-16-6-2-5-15(11-16)20(21,22)23/h2,5-8,10-11,13H,3-4,9,12H2,1H3,(H,24,27)/t13-/m1/s1.
What are the key properties of 4-[(3R)-3-methylpiperidin-1-yl]-3-nitro-N-[3-(trifluoromethyl)phenyl]benzamide?
4-[(3R)-3-methylpiperidin-1-yl]-3-nitro-N-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 407.39 g/mol, XLogP of 5.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-methylpiperidin-1-yl]-3-nitro-N-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 7900719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).