N-[3-[[(1S)-1-(3,4-difluorophenyl)ethyl]-methylamino]-3-oxopropyl]-4-nitrobenzamide

C19H19F2N3O4 — CID 31159071

IUPACN-[3-[[(1S)-1-(3,4-difluorophenyl)ethyl]-methylamino]-3-oxopropyl]-4-nitrobenzamide
SMILESC[C@@H](c1ccc(F)c(F)c1)N(C)C(=O)CCNC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H19F2N3O4/c1-12(14-5-8-16(20)17(21)11-14)23(2)18(25)9-10-22-19(26)13-3-6-15(7-4-13)24(27)28/h3-8,11-12H,9-10H2,1-2H3,(H,22,26)/t12-/m0/s1
InChIKeyPFIYIJXEXRATPE-LBPRGKRZSA-N
MW391.37 g/mol
LogP3.21
Rot. Bonds7

About N-[3-[[(1S)-1-(3,4-difluorophenyl)ethyl]-methylamino]-3-oxopropyl]-4-nitrobenzamide

N-[3-[[(1S)-1-(3,4-difluorophenyl)ethyl]-methylamino]-3-oxopropyl]-4-nitrobenzamide (PubChem CID 31159071) has the molecular formula C19H19F2N3O4 and a molecular weight of 391.37 g/mol. Its IUPAC name is N-[3-[[(1S)-1-(3,4-difluorophenyl)ethyl]-methylamino]-3-oxopropyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[3-[[(1S)-1-(3,4-difluorophenyl)ethyl]-methylamino]-3-oxopropyl]-4-nitrobenzamide
PubChem CID31159071
Molecular FormulaC19H19F2N3O4
Molecular Weight391.37 g/mol
Exact Mass391.13
IUPAC NameN-[3-[[(1S)-1-(3,4-difluorophenyl)ethyl]-methylamino]-3-oxopropyl]-4-nitrobenzamide
SMILESC[C@@H](c1ccc(F)c(F)c1)N(C)C(=O)CCNC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H19F2N3O4/c1-12(14-5-8-16(20)17(21)11-14)23(2)18(25)9-10-22-19(26)13-3-6-15(7-4-13)24(27)28/h3-8,11-12H,9-10H2,1-2H3,(H,22,26)/t12-/m0/s1
InChIKeyPFIYIJXEXRATPE-LBPRGKRZSA-N
XLogP3.21
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.37
LogP ≤ 53.21
H-Bond Donors ≤ 51
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

4-chloro-N-[4-[[(1R)-1-(3,4-difluorophenyl)ethyl]-methylamino]-4-oxobutyl]benzamide
CID 31350252
4-chloro-N-[4-[[(1S)-1-(3,4-difluorophenyl)ethyl]-methylamino]-4-oxobutyl]benzamide
CID 31350253
N-[3-[[(1S)-1-(3,4-difluorophenyl)ethyl]-methylamino]-3-oxopropyl]thiophene-3-carboxamide
CID 31160526
N-[4-[methyl-[1-(3-nitrophenyl)ethyl]amino]-4-oxobutyl]benzamide
CID 46565406
N-[2-[1-(3,4-difluorophenyl)ethyl-methylamino]-2-oxoethyl]-4-phenylbenzamide
CID 55509696
N-[3-[[(1R)-1-(3,4-difluorophenyl)ethyl]-methylamino]-3-oxopropyl]adamantane-1-carboxamide
CID 31160209
N-[3-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-3-oxopropyl]-4-nitrobenzamide
CID 9440821
N-[3-(2,5-difluoroanilino)-3-oxopropyl]-4-nitrobenzamide
CID 4794523
N-[3-[[2-(2,6-difluoroanilino)-2-oxoethyl]-ethylamino]-3-oxopropyl]-4-nitrobenzamide
CID 24982594
4-fluoro-N-[2-(4-nitrophenyl)propyl]benzamide
CID 4702481
2-[3-[(4-nitrobenzoyl)amino]propanoylamino]propanoic acid
CID 119224934
N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-3-oxopropyl]-4-nitrobenzamide
CID 9468439

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(1S)-1-(3,4-difluorophenyl)ethyl]-methylamino]-3-oxopropyl]-4-nitrobenzamide?
The IUPAC name of N-[3-[[(1S)-1-(3,4-difluorophenyl)ethyl]-methylamino]-3-oxopropyl]-4-nitrobenzamide (CID 31159071) is N-[3-[[(1S)-1-(3,4-difluorophenyl)ethyl]-methylamino]-3-oxopropyl]-4-nitrobenzamide.
What is the SMILES notation for N-[3-[[(1S)-1-(3,4-difluorophenyl)ethyl]-methylamino]-3-oxopropyl]-4-nitrobenzamide?
The canonical SMILES for N-[3-[[(1S)-1-(3,4-difluorophenyl)ethyl]-methylamino]-3-oxopropyl]-4-nitrobenzamide is C[C@@H](c1ccc(F)c(F)c1)N(C)C(=O)CCNC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[3-[[(1S)-1-(3,4-difluorophenyl)ethyl]-methylamino]-3-oxopropyl]-4-nitrobenzamide?
The InChIKey is PFIYIJXEXRATPE-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H19F2N3O4/c1-12(14-5-8-16(20)17(21)11-14)23(2)18(25)9-10-22-19(26)13-3-6-15(7-4-13)24(27)28/h3-8,11-12H,9-10H2,1-2H3,(H,22,26)/t12-/m0/s1.
What are the key properties of N-[3-[[(1S)-1-(3,4-difluorophenyl)ethyl]-methylamino]-3-oxopropyl]-4-nitrobenzamide?
N-[3-[[(1S)-1-(3,4-difluorophenyl)ethyl]-methylamino]-3-oxopropyl]-4-nitrobenzamide has a molecular weight of 391.37 g/mol, XLogP of 3.21, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(1S)-1-(3,4-difluorophenyl)ethyl]-methylamino]-3-oxopropyl]-4-nitrobenzamide is sourced from PubChem (CID 31159071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).