N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-(4-nitrophenyl)prop-2-enamide

C18H15F2N3O4 — CID 103597755

IUPACN-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-(4-nitrophenyl)prop-2-enamide
SMILESCNC(=O)C(NC(=O)C=Cc1ccc([N+](=O)[O-])cc1)c1ccc(F)c(F)c1
InChIInChI=1S/C18H15F2N3O4/c1-21-18(25)17(12-5-8-14(19)15(20)10-12)22-16(24)9-4-11-2-6-13(7-3-11)23(26)27/h2-10,17H,1H3,(H,21,25)(H,22,24)
InChIKeyUUXWRJAGWKMWGE-UHFFFAOYSA-N
MW375.33 g/mol
LogP2.49
Rot. Bonds6

About N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-(4-nitrophenyl)prop-2-enamide

N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 103597755) has the molecular formula C18H15F2N3O4 and a molecular weight of 375.33 g/mol. Its IUPAC name is N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-(4-nitrophenyl)prop-2-enamide
PubChem CID103597755
Molecular FormulaC18H15F2N3O4
Molecular Weight375.33 g/mol
Exact Mass375.10
IUPAC NameN-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-(4-nitrophenyl)prop-2-enamide
SMILESCNC(=O)C(NC(=O)C=Cc1ccc([N+](=O)[O-])cc1)c1ccc(F)c(F)c1
InChIInChI=1S/C18H15F2N3O4/c1-21-18(25)17(12-5-8-14(19)15(20)10-12)22-16(24)9-4-11-2-6-13(7-3-11)23(26)27/h2-10,17H,1H3,(H,21,25)(H,22,24)
InChIKeyUUXWRJAGWKMWGE-UHFFFAOYSA-N
XLogP2.49
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.33
LogP ≤ 52.49
H-Bond Donors ≤ 52
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-(2,6-dichlorophenyl)-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]prop-2-enamide
CID 78841512
(E)-3-(2-bromophenyl)-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]prop-2-enamide
CID 78841511
2-[(2-chloro-4-nitrophenyl)carbamoylamino]-2-(3,4-difluorophenyl)-N-methylacetamide
CID 86843594
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]prop-2-enamide
CID 78841479
(E)-N-but-3-yn-2-yl-3-(4-nitrophenyl)prop-2-enamide
CID 114419006
(E)-N-[1-(4-methylphenyl)propyl]-3-(4-nitrophenyl)prop-2-enamide
CID 17328319
(E)-N-[1-(4-methoxyphenyl)propyl]-3-(4-nitrophenyl)prop-2-enamide
CID 43916276
(E)-N,3-bis(4-nitrophenyl)prop-2-enamide
CID 6147286
3-(4-fluorophenyl)-N-(4-nitrophenyl)prop-2-enamide
CID 5235335
(E)-N-(methylcarbamothioyl)-3-(4-nitrophenyl)prop-2-enamide
CID 17187248
(E)-N-[3-(methylcarbamoylamino)phenyl]-3-(4-nitrophenyl)prop-2-enamide
CID 36824512
(Z)-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide
CID 16910398

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-(4-nitrophenyl)prop-2-enamide?
The IUPAC name of N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-(4-nitrophenyl)prop-2-enamide (CID 103597755) is N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-(4-nitrophenyl)prop-2-enamide.
What is the SMILES notation for N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-(4-nitrophenyl)prop-2-enamide?
The canonical SMILES for N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-(4-nitrophenyl)prop-2-enamide is CNC(=O)C(NC(=O)C=Cc1ccc([N+](=O)[O-])cc1)c1ccc(F)c(F)c1.
What is the InChIKey of N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-(4-nitrophenyl)prop-2-enamide?
The InChIKey is UUXWRJAGWKMWGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F2N3O4/c1-21-18(25)17(12-5-8-14(19)15(20)10-12)22-16(24)9-4-11-2-6-13(7-3-11)23(26)27/h2-10,17H,1H3,(H,21,25)(H,22,24).
What are the key properties of N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-(4-nitrophenyl)prop-2-enamide?
N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 375.33 g/mol, XLogP of 2.49, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 103597755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).