N-[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]-2-morpholin-4-yl-5-nitrobenzamide

C24H21FN6O4 — CID 3909196

IUPACN-[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]-2-morpholin-4-yl-5-nitrobenzamide
SMILESCc1cc2nn(-c3ccc(F)cc3)nc2cc1NC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1
InChIInChI=1S/C24H21FN6O4/c1-15-12-21-22(28-30(27-21)17-4-2-16(25)3-5-17)14-20(15)26-24(32)19-13-18(31(33)34)6-7-23(19)29-8-10-35-11-9-29/h2-7,12-14H,8-11H2,1H3,(H,26,32)
InChIKeyOIEGMIFDNDHGJB-UHFFFAOYSA-N
MW476.47 g/mol
LogP3.87
Rot. Bonds5

About N-[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]-2-morpholin-4-yl-5-nitrobenzamide

N-[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]-2-morpholin-4-yl-5-nitrobenzamide (PubChem CID 3909196) has the molecular formula C24H21FN6O4 and a molecular weight of 476.47 g/mol. Its IUPAC name is N-[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]-2-morpholin-4-yl-5-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]-2-morpholin-4-yl-5-nitrobenzamide
PubChem CID3909196
Molecular FormulaC24H21FN6O4
Molecular Weight476.47 g/mol
Exact Mass476.16
IUPAC NameN-[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]-2-morpholin-4-yl-5-nitrobenzamide
SMILESCc1cc2nn(-c3ccc(F)cc3)nc2cc1NC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1
InChIInChI=1S/C24H21FN6O4/c1-15-12-21-22(28-30(27-21)17-4-2-16(25)3-5-17)14-20(15)26-24(32)19-13-18(31(33)34)6-7-23(19)29-8-10-35-11-9-29/h2-7,12-14H,8-11H2,1H3,(H,26,32)
InChIKeyOIEGMIFDNDHGJB-UHFFFAOYSA-N
XLogP3.87
TPSA115.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.47
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

N-(4-chloro-2-methylphenyl)-2-morpholin-4-yl-5-nitrobenzamide
CID 7408771
N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 55335619
N-(2,6-difluorophenyl)-2-morpholin-4-yl-5-nitrobenzamide
CID 51158852
N-[[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]carbamothioyl]-5-nitro-2-piperidin-1-ylbenzamide
CID 43913923
N-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]-2-morpholin-4-yl-5-nitrobenzamide
CID 23095630
N-(5-methyl-1,2-oxazol-3-yl)-2-morpholin-4-yl-5-nitrobenzamide
CID 5298951
2-morpholin-4-yl-5-nitro-N-(2-nitrophenyl)benzamide
CID 3524695
N-(2-ethyl-6-methylphenyl)-2-morpholin-4-yl-5-nitrobenzamide
CID 4028000
N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-morpholin-4-yl-5-nitrobenzamide
CID 5298949
2-morpholin-4-yl-N-naphthalen-1-yl-5-nitrobenzamide
CID 7900478
N-(3,4-difluorophenyl)-2-morpholin-4-yl-5-nitrobenzamide
CID 9210247
N-(4-bromo-3-methylphenyl)-2-morpholin-4-yl-5-nitrobenzamide
CID 22777311

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]-2-morpholin-4-yl-5-nitrobenzamide?
The IUPAC name of N-[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]-2-morpholin-4-yl-5-nitrobenzamide (CID 3909196) is N-[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]-2-morpholin-4-yl-5-nitrobenzamide.
What is the SMILES notation for N-[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]-2-morpholin-4-yl-5-nitrobenzamide?
The canonical SMILES for N-[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]-2-morpholin-4-yl-5-nitrobenzamide is Cc1cc2nn(-c3ccc(F)cc3)nc2cc1NC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1.
What is the InChIKey of N-[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]-2-morpholin-4-yl-5-nitrobenzamide?
The InChIKey is OIEGMIFDNDHGJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN6O4/c1-15-12-21-22(28-30(27-21)17-4-2-16(25)3-5-17)14-20(15)26-24(32)19-13-18(31(33)34)6-7-23(19)29-8-10-35-11-9-29/h2-7,12-14H,8-11H2,1H3,(H,26,32).
What are the key properties of N-[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]-2-morpholin-4-yl-5-nitrobenzamide?
N-[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]-2-morpholin-4-yl-5-nitrobenzamide has a molecular weight of 476.47 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]-2-morpholin-4-yl-5-nitrobenzamide is sourced from PubChem (CID 3909196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).