N-[(R)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-morpholin-4-yl-3-nitrobenzamide

C22H22FN5O4 — CID 34164693

IUPACN-[(R)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-morpholin-4-yl-3-nitrobenzamide
SMILESCn1ccnc1[C@H](NC(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)c1ccccc1F
InChIInChI=1S/C22H22FN5O4/c1-26-9-8-24-21(26)20(16-4-2-3-5-17(16)23)25-22(29)15-6-7-18(19(14-15)28(30)31)27-10-12-32-13-11-27/h2-9,14,20H,10-13H2,1H3,(H,25,29)/t20-/m1/s1
InChIKeyQUTJYQKMDQHCHI-HXUWFJFHSA-N
MW439.45 g/mol
LogP2.82
Rot. Bonds6

About N-[(R)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-morpholin-4-yl-3-nitrobenzamide

N-[(R)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-morpholin-4-yl-3-nitrobenzamide (PubChem CID 34164693) has the molecular formula C22H22FN5O4 and a molecular weight of 439.45 g/mol. Its IUPAC name is N-[(R)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-morpholin-4-yl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(R)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-morpholin-4-yl-3-nitrobenzamide
PubChem CID34164693
Molecular FormulaC22H22FN5O4
Molecular Weight439.45 g/mol
Exact Mass439.17
IUPAC NameN-[(R)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-morpholin-4-yl-3-nitrobenzamide
SMILESCn1ccnc1[C@H](NC(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)c1ccccc1F
InChIInChI=1S/C22H22FN5O4/c1-26-9-8-24-21(26)20(16-4-2-3-5-17(16)23)25-22(29)15-6-7-18(19(14-15)28(30)31)27-10-12-32-13-11-27/h2-9,14,20H,10-13H2,1H3,(H,25,29)/t20-/m1/s1
InChIKeyQUTJYQKMDQHCHI-HXUWFJFHSA-N
XLogP2.82
TPSA102.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.45
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-nitrobenzamide
CID 41036704
N-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 46528319
(1-methylimidazol-2-yl)-(4-morpholin-4-yl-3-nitrophenyl)methanone
CID 51194340
4-morpholin-4-yl-3-nitro-N-pyrimidin-2-ylbenzamide
CID 23931407
N-[2-(2-fluorophenyl)ethyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 39709211
N-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-(methoxymethyl)benzamide
CID 18102497
N-[(R)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-(2-oxopyrrolidin-1-yl)benzamide
CID 25325508
4-amino-N-[(S)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-nitrobenzamide
CID 26076514
(2S)-2-[(4-morpholin-4-yl-3-nitrobenzoyl)amino]butanoic acid
CID 100650393
N-(2-butan-2-ylphenyl)-4-morpholin-4-yl-3-nitrobenzamide
CID 4812370
4-morpholin-4-yl-3-nitro-N-(2-nitrophenyl)benzamide
CID 4089078
N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4-(3-methylpiperidin-1-yl)-3-nitrobenzamide
CID 24625712

Frequently Asked Questions

What is the IUPAC name of N-[(R)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-morpholin-4-yl-3-nitrobenzamide?
The IUPAC name of N-[(R)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-morpholin-4-yl-3-nitrobenzamide (CID 34164693) is N-[(R)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-morpholin-4-yl-3-nitrobenzamide.
What is the SMILES notation for N-[(R)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-morpholin-4-yl-3-nitrobenzamide?
The canonical SMILES for N-[(R)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-morpholin-4-yl-3-nitrobenzamide is Cn1ccnc1[C@H](NC(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)c1ccccc1F.
What is the InChIKey of N-[(R)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-morpholin-4-yl-3-nitrobenzamide?
The InChIKey is QUTJYQKMDQHCHI-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H22FN5O4/c1-26-9-8-24-21(26)20(16-4-2-3-5-17(16)23)25-22(29)15-6-7-18(19(14-15)28(30)31)27-10-12-32-13-11-27/h2-9,14,20H,10-13H2,1H3,(H,25,29)/t20-/m1/s1.
What are the key properties of N-[(R)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-morpholin-4-yl-3-nitrobenzamide?
N-[(R)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-morpholin-4-yl-3-nitrobenzamide has a molecular weight of 439.45 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(R)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-morpholin-4-yl-3-nitrobenzamide is sourced from PubChem (CID 34164693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).