(3R)-3-methyl-1-(4-nitrophenyl)-4-[4-(trifluoromethyl)benzoyl]piperazin-2-one

C19H16F3N3O4 — CID 93322737

IUPAC(3R)-3-methyl-1-(4-nitrophenyl)-4-[4-(trifluoromethyl)benzoyl]piperazin-2-one
SMILESC[C@@H]1C(=O)N(c2ccc([N+](=O)[O-])cc2)CCN1C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H16F3N3O4/c1-12-17(26)24(15-6-8-16(9-7-15)25(28)29)11-10-23(12)18(27)13-2-4-14(5-3-13)19(20,21)22/h2-9,12H,10-11H2,1H3/t12-/m1/s1
InChIKeyJPVOYKAWHRIAQO-GFCCVEGCSA-N
MW407.35 g/mol
LogP3.49
Rot. Bonds3

About (3R)-3-methyl-1-(4-nitrophenyl)-4-[4-(trifluoromethyl)benzoyl]piperazin-2-one

(3R)-3-methyl-1-(4-nitrophenyl)-4-[4-(trifluoromethyl)benzoyl]piperazin-2-one (PubChem CID 93322737) has the molecular formula C19H16F3N3O4 and a molecular weight of 407.35 g/mol. Its IUPAC name is (3R)-3-methyl-1-(4-nitrophenyl)-4-[4-(trifluoromethyl)benzoyl]piperazin-2-one.

Molecular Properties

Compound Name(3R)-3-methyl-1-(4-nitrophenyl)-4-[4-(trifluoromethyl)benzoyl]piperazin-2-one
PubChem CID93322737
Molecular FormulaC19H16F3N3O4
Molecular Weight407.35 g/mol
Exact Mass407.11
IUPAC Name(3R)-3-methyl-1-(4-nitrophenyl)-4-[4-(trifluoromethyl)benzoyl]piperazin-2-one
SMILESC[C@@H]1C(=O)N(c2ccc([N+](=O)[O-])cc2)CCN1C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H16F3N3O4/c1-12-17(26)24(15-6-8-16(9-7-15)25(28)29)11-10-23(12)18(27)13-2-4-14(5-3-13)19(20,21)22/h2-9,12H,10-11H2,1H3/t12-/m1/s1
InChIKeyJPVOYKAWHRIAQO-GFCCVEGCSA-N
XLogP3.49
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.35
LogP ≤ 53.49
H-Bond Donors ≤ 50
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

(3S)-1-(3,4-dimethoxyphenyl)-3-methyl-4-(4-nitrobenzoyl)piperazin-2-one
CID 93322608
(3S)-3-methyl-1-(3-methylphenyl)-4-(4-nitrobenzoyl)piperazin-2-one
CID 93290707
1-(1,3-benzodioxol-5-yl)-3-methyl-4-[4-(trifluoromethyl)benzoyl]piperazin-2-one
CID 46036109
1-(3-methoxyphenyl)-3-methyl-4-(4-nitrobenzoyl)piperazin-2-one
CID 46036257
(3S)-3-methyl-1-(2-methylphenyl)-4-(4-nitrobenzoyl)piperazin-2-one
CID 93322052
4-(cyclopentanecarbonyl)-3-methyl-1-(4-nitrophenyl)piperazin-2-one
CID 24716171
(3S)-1-(3-chloro-2-methylphenyl)-3-methyl-4-(4-nitrobenzoyl)piperazin-2-one
CID 93321874
(3R)-1-(2,4-dichlorophenyl)-3-methyl-4-(4-nitrobenzoyl)piperazin-2-one
CID 93322651
1-(2,4-difluorophenyl)-3-methyl-4-[4-(trifluoromethyl)benzoyl]piperazin-2-one
CID 46036261
(3S)-1-(3-chloro-2-methylphenyl)-3-methyl-4-[4-(trifluoromethyl)benzoyl]piperazin-2-one
CID 93321267
(3S)-3-methyl-1-(4-nitrophenyl)-4-(3-phenylpropanoyl)piperazin-2-one
CID 93321618
3-methyl-1-(4-nitrophenyl)-4-(3-phenylpropanoyl)piperazin-2-one
CID 46036176

Frequently Asked Questions

What is the IUPAC name of (3R)-3-methyl-1-(4-nitrophenyl)-4-[4-(trifluoromethyl)benzoyl]piperazin-2-one?
The IUPAC name of (3R)-3-methyl-1-(4-nitrophenyl)-4-[4-(trifluoromethyl)benzoyl]piperazin-2-one (CID 93322737) is (3R)-3-methyl-1-(4-nitrophenyl)-4-[4-(trifluoromethyl)benzoyl]piperazin-2-one.
What is the SMILES notation for (3R)-3-methyl-1-(4-nitrophenyl)-4-[4-(trifluoromethyl)benzoyl]piperazin-2-one?
The canonical SMILES for (3R)-3-methyl-1-(4-nitrophenyl)-4-[4-(trifluoromethyl)benzoyl]piperazin-2-one is C[C@@H]1C(=O)N(c2ccc([N+](=O)[O-])cc2)CCN1C(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (3R)-3-methyl-1-(4-nitrophenyl)-4-[4-(trifluoromethyl)benzoyl]piperazin-2-one?
The InChIKey is JPVOYKAWHRIAQO-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H16F3N3O4/c1-12-17(26)24(15-6-8-16(9-7-15)25(28)29)11-10-23(12)18(27)13-2-4-14(5-3-13)19(20,21)22/h2-9,12H,10-11H2,1H3/t12-/m1/s1.
What are the key properties of (3R)-3-methyl-1-(4-nitrophenyl)-4-[4-(trifluoromethyl)benzoyl]piperazin-2-one?
(3R)-3-methyl-1-(4-nitrophenyl)-4-[4-(trifluoromethyl)benzoyl]piperazin-2-one has a molecular weight of 407.35 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-methyl-1-(4-nitrophenyl)-4-[4-(trifluoromethyl)benzoyl]piperazin-2-one is sourced from PubChem (CID 93322737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).