(2S)-N-(4-fluoro-3-nitrophenyl)-2-[[(1S)-1-(4-methoxyphenyl)propyl]amino]propanamide

C19H22FN3O4 — CID 8646157

IUPAC(2S)-N-(4-fluoro-3-nitrophenyl)-2-[[(1S)-1-(4-methoxyphenyl)propyl]amino]propanamide
SMILESCC[C@H](N[C@@H](C)C(=O)Nc1ccc(F)c([N+](=O)[O-])c1)c1ccc(OC)cc1
InChIInChI=1S/C19H22FN3O4/c1-4-17(13-5-8-15(27-3)9-6-13)21-12(2)19(24)22-14-7-10-16(20)18(11-14)23(25)26/h5-12,17,21H,4H2,1-3H3,(H,22,24)/t12-,17-/m0/s1
InChIKeyLMPHVRMGUPGQLC-SJCJKPOMSA-N
MW375.40 g/mol
LogP3.81
Rot. Bonds8

About (2S)-N-(4-fluoro-3-nitrophenyl)-2-[[(1S)-1-(4-methoxyphenyl)propyl]amino]propanamide

(2S)-N-(4-fluoro-3-nitrophenyl)-2-[[(1S)-1-(4-methoxyphenyl)propyl]amino]propanamide (PubChem CID 8646157) has the molecular formula C19H22FN3O4 and a molecular weight of 375.40 g/mol. Its IUPAC name is (2S)-N-(4-fluoro-3-nitrophenyl)-2-[[(1S)-1-(4-methoxyphenyl)propyl]amino]propanamide.

Molecular Properties

Compound Name(2S)-N-(4-fluoro-3-nitrophenyl)-2-[[(1S)-1-(4-methoxyphenyl)propyl]amino]propanamide
PubChem CID8646157
Molecular FormulaC19H22FN3O4
Molecular Weight375.40 g/mol
Exact Mass375.16
IUPAC Name(2S)-N-(4-fluoro-3-nitrophenyl)-2-[[(1S)-1-(4-methoxyphenyl)propyl]amino]propanamide
SMILESCC[C@H](N[C@@H](C)C(=O)Nc1ccc(F)c([N+](=O)[O-])c1)c1ccc(OC)cc1
InChIInChI=1S/C19H22FN3O4/c1-4-17(13-5-8-15(27-3)9-6-13)21-12(2)19(24)22-14-7-10-16(20)18(11-14)23(25)26/h5-12,17,21H,4H2,1-3H3,(H,22,24)/t12-,17-/m0/s1
InChIKeyLMPHVRMGUPGQLC-SJCJKPOMSA-N
XLogP3.81
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.40
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

N-(4-fluoro-3-nitrophenyl)-2-(6-methoxynaphthalen-2-yl)propanamide
CID 72684236
(2S)-N-(4-fluoro-3-nitrophenyl)-2-[[(1R)-3-methyl-1-phenylbutyl]amino]propanamide
CID 8645952
N-(4-fluoro-3-nitrophenyl)-2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanamide
CID 55348406
(2S)-2-amino-N-(4-fluoro-3-nitrophenyl)propanamide
CID 61145688
N-(4-fluoro-3-nitrophenyl)-4-(4-methoxyphenyl)-4-oxobutanamide
CID 49097914
2-(aminomethyl)-N-(4-fluoro-3-nitrophenyl)butanamide
CID 65225395
2-[[4-ethyl-5-[1-(4-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluoro-3-nitrophenyl)propanamide
CID 43883767
(2S)-N-[3-(dimethylsulfamoyl)phenyl]-2-[[(1S)-1-(4-methoxyphenyl)propyl]amino]propanamide
CID 8646220
2-(3,5-dimethylphenoxy)-N-(4-fluoro-3-nitrophenyl)propanamide
CID 3381118
[(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 4-propoxybenzoate
CID 7211789
propan-2-yl N-(4-fluoro-3-nitrophenyl)carbamate
CID 107812713
3-(3,5-dimethoxyphenyl)-N-(4-fluoro-3-nitrophenyl)propanamide
CID 9076945

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-fluoro-3-nitrophenyl)-2-[[(1S)-1-(4-methoxyphenyl)propyl]amino]propanamide?
The IUPAC name of (2S)-N-(4-fluoro-3-nitrophenyl)-2-[[(1S)-1-(4-methoxyphenyl)propyl]amino]propanamide (CID 8646157) is (2S)-N-(4-fluoro-3-nitrophenyl)-2-[[(1S)-1-(4-methoxyphenyl)propyl]amino]propanamide.
What is the SMILES notation for (2S)-N-(4-fluoro-3-nitrophenyl)-2-[[(1S)-1-(4-methoxyphenyl)propyl]amino]propanamide?
The canonical SMILES for (2S)-N-(4-fluoro-3-nitrophenyl)-2-[[(1S)-1-(4-methoxyphenyl)propyl]amino]propanamide is CC[C@H](N[C@@H](C)C(=O)Nc1ccc(F)c([N+](=O)[O-])c1)c1ccc(OC)cc1.
What is the InChIKey of (2S)-N-(4-fluoro-3-nitrophenyl)-2-[[(1S)-1-(4-methoxyphenyl)propyl]amino]propanamide?
The InChIKey is LMPHVRMGUPGQLC-SJCJKPOMSA-N. The full InChI is InChI=1S/C19H22FN3O4/c1-4-17(13-5-8-15(27-3)9-6-13)21-12(2)19(24)22-14-7-10-16(20)18(11-14)23(25)26/h5-12,17,21H,4H2,1-3H3,(H,22,24)/t12-,17-/m0/s1.
What are the key properties of (2S)-N-(4-fluoro-3-nitrophenyl)-2-[[(1S)-1-(4-methoxyphenyl)propyl]amino]propanamide?
(2S)-N-(4-fluoro-3-nitrophenyl)-2-[[(1S)-1-(4-methoxyphenyl)propyl]amino]propanamide has a molecular weight of 375.40 g/mol, XLogP of 3.81, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-fluoro-3-nitrophenyl)-2-[[(1S)-1-(4-methoxyphenyl)propyl]amino]propanamide is sourced from PubChem (CID 8646157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).