(E)-1-(4-chlorophenyl)-3-[5-nitro-2-[4-(trifluoromethyl)piperidin-1-yl]phenyl]prop-2-en-1-one

C21H18ClF3N2O3 — CID 110208627

IUPAC(E)-1-(4-chlorophenyl)-3-[5-nitro-2-[4-(trifluoromethyl)piperidin-1-yl]phenyl]prop-2-en-1-one
SMILESO=C(/C=C/c1cc([N+](=O)[O-])ccc1N1CCC(C(F)(F)F)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C21H18ClF3N2O3/c22-17-4-1-14(2-5-17)20(28)8-3-15-13-18(27(29)30)6-7-19(15)26-11-9-16(10-12-26)21(23,24)25/h1-8,13,16H,9-12H2/b8-3+
InChIKeyMJCGIQBSBMWTHX-FPYGCLRLSA-N
MW438.83 g/mol
LogP5.92
Rot. Bonds5

About (E)-1-(4-chlorophenyl)-3-[5-nitro-2-[4-(trifluoromethyl)piperidin-1-yl]phenyl]prop-2-en-1-one

(E)-1-(4-chlorophenyl)-3-[5-nitro-2-[4-(trifluoromethyl)piperidin-1-yl]phenyl]prop-2-en-1-one (PubChem CID 110208627) has the molecular formula C21H18ClF3N2O3 and a molecular weight of 438.83 g/mol. Its IUPAC name is (E)-1-(4-chlorophenyl)-3-[5-nitro-2-[4-(trifluoromethyl)piperidin-1-yl]phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-chlorophenyl)-3-[5-nitro-2-[4-(trifluoromethyl)piperidin-1-yl]phenyl]prop-2-en-1-one
PubChem CID110208627
Molecular FormulaC21H18ClF3N2O3
Molecular Weight438.83 g/mol
Exact Mass438.10
IUPAC Name(E)-1-(4-chlorophenyl)-3-[5-nitro-2-[4-(trifluoromethyl)piperidin-1-yl]phenyl]prop-2-en-1-one
SMILESO=C(/C=C/c1cc([N+](=O)[O-])ccc1N1CCC(C(F)(F)F)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C21H18ClF3N2O3/c22-17-4-1-14(2-5-17)20(28)8-3-15-13-18(27(29)30)6-7-19(15)26-11-9-16(10-12-26)21(23,24)25/h1-8,13,16H,9-12H2/b8-3+
InChIKeyMJCGIQBSBMWTHX-FPYGCLRLSA-N
XLogP5.92
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.83
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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

5-chloro-2-[4-(trifluoromethyl)piperidin-1-yl]benzaldehyde
CID 114844393
(E)-3-(2-chloro-5-nitrophenyl)-1-phenylprop-2-en-1-one
CID 5349234
[2-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] 3-nitrobenzoate
CID 3545267
[4-nitro-2-[3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]methanol
CID 168862371
[4-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] 3-nitrobenzoate
CID 3545269
5-nitro-2-(4-propan-2-ylpiperidin-1-yl)benzaldehyde
CID 103497725
4-[3-(2-chloro-5-nitrophenyl)prop-2-enoyl]-3-hydroxybenzoic acid
CID 154757882
1-(2-fluoro-4-nitrophenyl)piperidine-4-carboxylic acid
CID 19624566
(E)-3-(2-chloro-5-nitrophenyl)-1-(3-fluorophenyl)prop-2-en-1-one
CID 35863944
2-(azetidin-1-yl)-5-nitrobenzaldehyde
CID 130156798
(4-chlorophenyl)-[2-(4-methylpiperazin-4-ium-1-yl)-5-nitrophenyl]methanone
CID 7067203
(E)-3-[2-(2-methylpyrrolidin-1-yl)-5-nitrophenyl]prop-2-enoic acid
CID 60973467

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-chlorophenyl)-3-[5-nitro-2-[4-(trifluoromethyl)piperidin-1-yl]phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(4-chlorophenyl)-3-[5-nitro-2-[4-(trifluoromethyl)piperidin-1-yl]phenyl]prop-2-en-1-one (CID 110208627) is (E)-1-(4-chlorophenyl)-3-[5-nitro-2-[4-(trifluoromethyl)piperidin-1-yl]phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-chlorophenyl)-3-[5-nitro-2-[4-(trifluoromethyl)piperidin-1-yl]phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-chlorophenyl)-3-[5-nitro-2-[4-(trifluoromethyl)piperidin-1-yl]phenyl]prop-2-en-1-one is O=C(/C=C/c1cc([N+](=O)[O-])ccc1N1CCC(C(F)(F)F)CC1)c1ccc(Cl)cc1.
What is the InChIKey of (E)-1-(4-chlorophenyl)-3-[5-nitro-2-[4-(trifluoromethyl)piperidin-1-yl]phenyl]prop-2-en-1-one?
The InChIKey is MJCGIQBSBMWTHX-FPYGCLRLSA-N. The full InChI is InChI=1S/C21H18ClF3N2O3/c22-17-4-1-14(2-5-17)20(28)8-3-15-13-18(27(29)30)6-7-19(15)26-11-9-16(10-12-26)21(23,24)25/h1-8,13,16H,9-12H2/b8-3+.
What are the key properties of (E)-1-(4-chlorophenyl)-3-[5-nitro-2-[4-(trifluoromethyl)piperidin-1-yl]phenyl]prop-2-en-1-one?
(E)-1-(4-chlorophenyl)-3-[5-nitro-2-[4-(trifluoromethyl)piperidin-1-yl]phenyl]prop-2-en-1-one has a molecular weight of 438.83 g/mol, XLogP of 5.92, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-chlorophenyl)-3-[5-nitro-2-[4-(trifluoromethyl)piperidin-1-yl]phenyl]prop-2-en-1-one is sourced from PubChem (CID 110208627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).