1-[3-(4-fluoro-2-nitrophenyl)prop-2-enoyl]-N,N-dimethylpiperidine-4-carboxamide

C17H20FN3O4 — CID 103599105

IUPAC1-[3-(4-fluoro-2-nitrophenyl)prop-2-enoyl]-N,N-dimethylpiperidine-4-carboxamide
SMILESCN(C)C(=O)C1CCN(C(=O)C=Cc2ccc(F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C17H20FN3O4/c1-19(2)17(23)13-7-9-20(10-8-13)16(22)6-4-12-3-5-14(18)11-15(12)21(24)25/h3-6,11,13H,7-10H2,1-2H3
InChIKeyKIUCDKNHHYLNIO-UHFFFAOYSA-N
MW349.36 g/mol
LogP2.07
Rot. Bonds4

About 1-[3-(4-fluoro-2-nitrophenyl)prop-2-enoyl]-N,N-dimethylpiperidine-4-carboxamide

1-[3-(4-fluoro-2-nitrophenyl)prop-2-enoyl]-N,N-dimethylpiperidine-4-carboxamide (PubChem CID 103599105) has the molecular formula C17H20FN3O4 and a molecular weight of 349.36 g/mol. Its IUPAC name is 1-[3-(4-fluoro-2-nitrophenyl)prop-2-enoyl]-N,N-dimethylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-[3-(4-fluoro-2-nitrophenyl)prop-2-enoyl]-N,N-dimethylpiperidine-4-carboxamide
PubChem CID103599105
Molecular FormulaC17H20FN3O4
Molecular Weight349.36 g/mol
Exact Mass349.14
IUPAC Name1-[3-(4-fluoro-2-nitrophenyl)prop-2-enoyl]-N,N-dimethylpiperidine-4-carboxamide
SMILESCN(C)C(=O)C1CCN(C(=O)C=Cc2ccc(F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C17H20FN3O4/c1-19(2)17(23)13-7-9-20(10-8-13)16(22)6-4-12-3-5-14(18)11-15(12)21(24)25/h3-6,11,13H,7-10H2,1-2H3
InChIKeyKIUCDKNHHYLNIO-UHFFFAOYSA-N
XLogP2.07
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.36
LogP ≤ 52.07
H-Bond Donors ≤ 50
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

(E)-3-(4-fluoro-2-nitrophenyl)-1-[(3S)-3-pyrrolidin-1-ylpiperidin-1-yl]prop-2-en-1-one
CID 95616198
3-(4-fluoro-2-nitrophenyl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-en-1-one
CID 111105291
N-cyclopropyl-3-(4-fluoro-2-nitrophenyl)-N-propan-2-ylprop-2-enamide
CID 71882748
1-[3-(2,6-dichlorophenyl)prop-2-enoyl]-N,N-dimethylpiperidine-4-carboxamide
CID 78779450
(E)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-(2-nitrophenyl)prop-2-en-1-one
CID 1314318
3-(4-fluoro-2-nitrophenyl)-N-propan-2-ylprop-2-enamide
CID 103599089
3-(2,4-difluorophenyl)-1-piperidin-1-ylprop-2-en-1-one
CID 91413237
(5-fluoro-2-nitrophenyl)-(4-hydroxy-3-methylpiperidin-1-yl)methanone
CID 114678226
1-[4-(aminomethyl)piperidin-1-yl]-3-(2-nitrophenyl)prop-2-en-1-one
CID 76923156
(E)-1-(4-acetylpiperazin-1-yl)-3-(2,4-difluorophenyl)prop-2-en-1-one
CID 11109165
N-[2-(2-fluorophenyl)ethyl]-1-[3-(2-nitrophenyl)prop-2-enoyl]piperidine-4-carboxamide
CID 55779276
(E)-1-(azepan-1-yl)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 9036654

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-fluoro-2-nitrophenyl)prop-2-enoyl]-N,N-dimethylpiperidine-4-carboxamide?
The IUPAC name of 1-[3-(4-fluoro-2-nitrophenyl)prop-2-enoyl]-N,N-dimethylpiperidine-4-carboxamide (CID 103599105) is 1-[3-(4-fluoro-2-nitrophenyl)prop-2-enoyl]-N,N-dimethylpiperidine-4-carboxamide.
What is the SMILES notation for 1-[3-(4-fluoro-2-nitrophenyl)prop-2-enoyl]-N,N-dimethylpiperidine-4-carboxamide?
The canonical SMILES for 1-[3-(4-fluoro-2-nitrophenyl)prop-2-enoyl]-N,N-dimethylpiperidine-4-carboxamide is CN(C)C(=O)C1CCN(C(=O)C=Cc2ccc(F)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-[3-(4-fluoro-2-nitrophenyl)prop-2-enoyl]-N,N-dimethylpiperidine-4-carboxamide?
The InChIKey is KIUCDKNHHYLNIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3O4/c1-19(2)17(23)13-7-9-20(10-8-13)16(22)6-4-12-3-5-14(18)11-15(12)21(24)25/h3-6,11,13H,7-10H2,1-2H3.
What are the key properties of 1-[3-(4-fluoro-2-nitrophenyl)prop-2-enoyl]-N,N-dimethylpiperidine-4-carboxamide?
1-[3-(4-fluoro-2-nitrophenyl)prop-2-enoyl]-N,N-dimethylpiperidine-4-carboxamide has a molecular weight of 349.36 g/mol, XLogP of 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-fluoro-2-nitrophenyl)prop-2-enoyl]-N,N-dimethylpiperidine-4-carboxamide is sourced from PubChem (CID 103599105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).