N-[1-[3-(3-nitrophenyl)prop-2-enoyl]-6-(trifluoromethyl)piperidin-3-yl]acetamide

C17H18F3N3O4 — CID 126801268

IUPACN-[1-[3-(3-nitrophenyl)prop-2-enoyl]-6-(trifluoromethyl)piperidin-3-yl]acetamide
SMILESCC(=O)NC1CCC(C(F)(F)F)N(C(=O)C=Cc2cccc([N+](=O)[O-])c2)C1
InChIInChI=1S/C17H18F3N3O4/c1-11(24)21-13-6-7-15(17(18,19)20)22(10-13)16(25)8-5-12-3-2-4-14(9-12)23(26)27/h2-5,8-9,13,15H,6-7,10H2,1H3,(H,21,24)
InChIKeyYZTCAPCHHMTNPD-UHFFFAOYSA-N
MW385.34 g/mol
LogP2.67
Rot. Bonds4

About N-[1-[3-(3-nitrophenyl)prop-2-enoyl]-6-(trifluoromethyl)piperidin-3-yl]acetamide

N-[1-[3-(3-nitrophenyl)prop-2-enoyl]-6-(trifluoromethyl)piperidin-3-yl]acetamide (PubChem CID 126801268) has the molecular formula C17H18F3N3O4 and a molecular weight of 385.34 g/mol. Its IUPAC name is N-[1-[3-(3-nitrophenyl)prop-2-enoyl]-6-(trifluoromethyl)piperidin-3-yl]acetamide.

Molecular Properties

Compound NameN-[1-[3-(3-nitrophenyl)prop-2-enoyl]-6-(trifluoromethyl)piperidin-3-yl]acetamide
PubChem CID126801268
Molecular FormulaC17H18F3N3O4
Molecular Weight385.34 g/mol
Exact Mass385.12
IUPAC NameN-[1-[3-(3-nitrophenyl)prop-2-enoyl]-6-(trifluoromethyl)piperidin-3-yl]acetamide
SMILESCC(=O)NC1CCC(C(F)(F)F)N(C(=O)C=Cc2cccc([N+](=O)[O-])c2)C1
InChIInChI=1S/C17H18F3N3O4/c1-11(24)21-13-6-7-15(17(18,19)20)22(10-13)16(25)8-5-12-3-2-4-14(9-12)23(26)27/h2-5,8-9,13,15H,6-7,10H2,1H3,(H,21,24)
InChIKeyYZTCAPCHHMTNPD-UHFFFAOYSA-N
XLogP2.67
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.34
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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

[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 8760464
1-(2,5-dimethylpiperazin-1-yl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 77052210
(E)-N-(1-methylpiperidin-4-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 98271556
ethyl N-[(3R)-1-[(E)-3-(3-nitrophenyl)prop-2-enoyl]piperidin-3-yl]carbamate
CID 94140903
(Z)-3-(3-nitrophenyl)-N-[4-[[4-[[(Z)-3-(3-nitrophenyl)prop-2-enoyl]amino]cyclohexyl]methyl]cyclohexyl]prop-2-enamide
CID 99060409
3-(3-nitrophenyl)prop-2-enamide
CID 692292
(E)-N-[(1S,2R)-2-methylcyclohexyl]-3-(3-nitrophenyl)prop-2-enamide
CID 7478919
1-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 77104142
(E)-3-(3-nitrophenyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide
CID 43008648
(E)-1-(4-methylpiperazin-4-ium-1-yl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 7040099
(Z)-3-(3-nitrophenyl)-1-[(3R)-3-pyrrolidin-1-ylpiperidin-1-yl]prop-2-en-1-one
CID 98513021
(E)-1-(2-benzylpiperidin-1-yl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 47091880

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(3-nitrophenyl)prop-2-enoyl]-6-(trifluoromethyl)piperidin-3-yl]acetamide?
The IUPAC name of N-[1-[3-(3-nitrophenyl)prop-2-enoyl]-6-(trifluoromethyl)piperidin-3-yl]acetamide (CID 126801268) is N-[1-[3-(3-nitrophenyl)prop-2-enoyl]-6-(trifluoromethyl)piperidin-3-yl]acetamide.
What is the SMILES notation for N-[1-[3-(3-nitrophenyl)prop-2-enoyl]-6-(trifluoromethyl)piperidin-3-yl]acetamide?
The canonical SMILES for N-[1-[3-(3-nitrophenyl)prop-2-enoyl]-6-(trifluoromethyl)piperidin-3-yl]acetamide is CC(=O)NC1CCC(C(F)(F)F)N(C(=O)C=Cc2cccc([N+](=O)[O-])c2)C1.
What is the InChIKey of N-[1-[3-(3-nitrophenyl)prop-2-enoyl]-6-(trifluoromethyl)piperidin-3-yl]acetamide?
The InChIKey is YZTCAPCHHMTNPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3O4/c1-11(24)21-13-6-7-15(17(18,19)20)22(10-13)16(25)8-5-12-3-2-4-14(9-12)23(26)27/h2-5,8-9,13,15H,6-7,10H2,1H3,(H,21,24).
What are the key properties of N-[1-[3-(3-nitrophenyl)prop-2-enoyl]-6-(trifluoromethyl)piperidin-3-yl]acetamide?
N-[1-[3-(3-nitrophenyl)prop-2-enoyl]-6-(trifluoromethyl)piperidin-3-yl]acetamide has a molecular weight of 385.34 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(3-nitrophenyl)prop-2-enoyl]-6-(trifluoromethyl)piperidin-3-yl]acetamide is sourced from PubChem (CID 126801268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).