N-[(1S)-3-(4-fluoro-3-nitroanilino)-3-oxo-1-phenylpropyl]benzamide

C22H18FN3O4 — CID 9207747

IUPACN-[(1S)-3-(4-fluoro-3-nitroanilino)-3-oxo-1-phenylpropyl]benzamide
SMILESO=C(C[C@H](NC(=O)c1ccccc1)c1ccccc1)Nc1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C22H18FN3O4/c23-18-12-11-17(13-20(18)26(29)30)24-21(27)14-19(15-7-3-1-4-8-15)25-22(28)16-9-5-2-6-10-16/h1-13,19H,14H2,(H,24,27)(H,25,28)/t19-/m0/s1
InChIKeyOIECMQSULAKYJT-IBGZPJMESA-N
MW407.40 g/mol
LogP4.23
Rot. Bonds7

About N-[(1S)-3-(4-fluoro-3-nitroanilino)-3-oxo-1-phenylpropyl]benzamide

N-[(1S)-3-(4-fluoro-3-nitroanilino)-3-oxo-1-phenylpropyl]benzamide (PubChem CID 9207747) has the molecular formula C22H18FN3O4 and a molecular weight of 407.40 g/mol. Its IUPAC name is N-[(1S)-3-(4-fluoro-3-nitroanilino)-3-oxo-1-phenylpropyl]benzamide.

Molecular Properties

Compound NameN-[(1S)-3-(4-fluoro-3-nitroanilino)-3-oxo-1-phenylpropyl]benzamide
PubChem CID9207747
Molecular FormulaC22H18FN3O4
Molecular Weight407.40 g/mol
Exact Mass407.13
IUPAC NameN-[(1S)-3-(4-fluoro-3-nitroanilino)-3-oxo-1-phenylpropyl]benzamide
SMILESO=C(C[C@H](NC(=O)c1ccccc1)c1ccccc1)Nc1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C22H18FN3O4/c23-18-12-11-17(13-20(18)26(29)30)24-21(27)14-19(15-7-3-1-4-8-15)25-22(28)16-9-5-2-6-10-16/h1-13,19H,14H2,(H,24,27)(H,25,28)/t19-/m0/s1
InChIKeyOIECMQSULAKYJT-IBGZPJMESA-N
XLogP4.23
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.40
LogP ≤ 54.23
H-Bond Donors ≤ 52
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

N-[3-(4-fluoro-3-nitroanilino)-3-oxo-1-phenylpropyl]benzamide
CID 55363388
N-[(1S)-3-(3-acetylanilino)-3-oxo-1-phenylpropyl]benzamide
CID 2464081
N-[(1S)-3-(4-methylanilino)-3-oxo-1-phenylpropyl]benzamide
CID 7899822
4-[(3-benzamido-3-phenylpropanoyl)amino]-N-methylbenzamide
CID 55333107
N-[3-[4-(carbamoylamino)anilino]-3-oxo-1-phenylpropyl]benzamide
CID 55527938
N-[3-[3-fluoro-4-(1,2,4-triazol-1-yl)anilino]-3-oxo-1-phenylpropyl]benzamide
CID 55813284
(2S)-N-(4-fluoro-3-nitrophenyl)-2-[[(1R)-3-methyl-1-phenylbutyl]amino]propanamide
CID 8645952
N-[(1R)-3-[(6-nitro-1,3-benzothiazol-2-yl)amino]-3-oxo-1-phenylpropyl]benzamide
CID 1135920
N,N'-bis(4-fluoro-3-nitrophenyl)pentanediamide
CID 4303961
N-[(1S)-3-[(2Z)-2-[(4-hydroxy-3-iodo-5-nitrophenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]benzamide
CID 137127393
(4-fluoro-3-nitrophenyl)carbamic acid
CID 22238368
N-[3-[3-(cyclopropanecarbonylamino)anilino]-3-oxo-1-phenylpropyl]benzamide
CID 55573209

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-3-(4-fluoro-3-nitroanilino)-3-oxo-1-phenylpropyl]benzamide?
The IUPAC name of N-[(1S)-3-(4-fluoro-3-nitroanilino)-3-oxo-1-phenylpropyl]benzamide (CID 9207747) is N-[(1S)-3-(4-fluoro-3-nitroanilino)-3-oxo-1-phenylpropyl]benzamide.
What is the SMILES notation for N-[(1S)-3-(4-fluoro-3-nitroanilino)-3-oxo-1-phenylpropyl]benzamide?
The canonical SMILES for N-[(1S)-3-(4-fluoro-3-nitroanilino)-3-oxo-1-phenylpropyl]benzamide is O=C(C[C@H](NC(=O)c1ccccc1)c1ccccc1)Nc1ccc(F)c([N+](=O)[O-])c1.
What is the InChIKey of N-[(1S)-3-(4-fluoro-3-nitroanilino)-3-oxo-1-phenylpropyl]benzamide?
The InChIKey is OIECMQSULAKYJT-IBGZPJMESA-N. The full InChI is InChI=1S/C22H18FN3O4/c23-18-12-11-17(13-20(18)26(29)30)24-21(27)14-19(15-7-3-1-4-8-15)25-22(28)16-9-5-2-6-10-16/h1-13,19H,14H2,(H,24,27)(H,25,28)/t19-/m0/s1.
What are the key properties of N-[(1S)-3-(4-fluoro-3-nitroanilino)-3-oxo-1-phenylpropyl]benzamide?
N-[(1S)-3-(4-fluoro-3-nitroanilino)-3-oxo-1-phenylpropyl]benzamide has a molecular weight of 407.40 g/mol, XLogP of 4.23, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-3-(4-fluoro-3-nitroanilino)-3-oxo-1-phenylpropyl]benzamide is sourced from PubChem (CID 9207747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).