2-[3-[(4-fluorophenyl)carbamoylamino]pyrrolidin-1-yl]-N-methyl-5-nitrobenzamide

C19H20FN5O4 — CID 86947115

IUPAC2-[3-[(4-fluorophenyl)carbamoylamino]pyrrolidin-1-yl]-N-methyl-5-nitrobenzamide
SMILESCNC(=O)c1cc([N+](=O)[O-])ccc1N1CCC(NC(=O)Nc2ccc(F)cc2)C1
InChIInChI=1S/C19H20FN5O4/c1-21-18(26)16-10-15(25(28)29)6-7-17(16)24-9-8-14(11-24)23-19(27)22-13-4-2-12(20)3-5-13/h2-7,10,14H,8-9,11H2,1H3,(H,21,26)(H2,22,23,27)
InChIKeyFATUJOHGZAMJSS-UHFFFAOYSA-N
MW401.40 g/mol
LogP2.49
Rot. Bonds5

About 2-[3-[(4-fluorophenyl)carbamoylamino]pyrrolidin-1-yl]-N-methyl-5-nitrobenzamide

2-[3-[(4-fluorophenyl)carbamoylamino]pyrrolidin-1-yl]-N-methyl-5-nitrobenzamide (PubChem CID 86947115) has the molecular formula C19H20FN5O4 and a molecular weight of 401.40 g/mol. Its IUPAC name is 2-[3-[(4-fluorophenyl)carbamoylamino]pyrrolidin-1-yl]-N-methyl-5-nitrobenzamide.

Molecular Properties

Compound Name2-[3-[(4-fluorophenyl)carbamoylamino]pyrrolidin-1-yl]-N-methyl-5-nitrobenzamide
PubChem CID86947115
Molecular FormulaC19H20FN5O4
Molecular Weight401.40 g/mol
Exact Mass401.15
IUPAC Name2-[3-[(4-fluorophenyl)carbamoylamino]pyrrolidin-1-yl]-N-methyl-5-nitrobenzamide
SMILESCNC(=O)c1cc([N+](=O)[O-])ccc1N1CCC(NC(=O)Nc2ccc(F)cc2)C1
InChIInChI=1S/C19H20FN5O4/c1-21-18(26)16-10-15(25(28)29)6-7-17(16)24-9-8-14(11-24)23-19(27)22-13-4-2-12(20)3-5-13/h2-7,10,14H,8-9,11H2,1H3,(H,21,26)(H2,22,23,27)
InChIKeyFATUJOHGZAMJSS-UHFFFAOYSA-N
XLogP2.49
TPSA116.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.40
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

1-[1-(2-chloro-4-nitrophenyl)piperidin-4-yl]-3-(4-fluorophenyl)urea
CID 47054409
1-[1-(2-cyano-4-nitrophenyl)piperidin-4-yl]-3-(4-fluorophenyl)urea
CID 47054410
N-methyl-2-(3-methylpyrrolidin-1-yl)-5-nitrobenzamide
CID 86879051
1-(4-fluorophenyl)-3-[(3S)-1-(5-nitro-2-pyridinyl)pyrrolidin-3-yl]urea
CID 95275164
2-[4-[acetyl(methyl)amino]piperidin-1-yl]-N-methyl-5-nitrobenzamide
CID 133305484
N-methyl-5-nitro-2-(3-pyrazol-1-ylpiperidin-1-yl)benzamide
CID 133275709
2-[3-(azepan-1-yl)piperidin-1-yl]-N-methyl-5-nitrobenzamide
CID 133454478
1-[1-(2,4-dinitrophenyl)piperidin-4-yl]-3-phenylurea
CID 60570399
N-(2,4-difluorophenyl)-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
CID 9209368
ethane;N-methyl-2-(4-methylpiperazin-1-yl)-5-nitrobenzamide
CID 145134608
N-(2,5-difluorophenyl)-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
CID 26360859
N-methyl-2-[4-(2-methylpropoxy)piperidin-1-yl]-5-nitrobenzamide
CID 87021183

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-fluorophenyl)carbamoylamino]pyrrolidin-1-yl]-N-methyl-5-nitrobenzamide?
The IUPAC name of 2-[3-[(4-fluorophenyl)carbamoylamino]pyrrolidin-1-yl]-N-methyl-5-nitrobenzamide (CID 86947115) is 2-[3-[(4-fluorophenyl)carbamoylamino]pyrrolidin-1-yl]-N-methyl-5-nitrobenzamide.
What is the SMILES notation for 2-[3-[(4-fluorophenyl)carbamoylamino]pyrrolidin-1-yl]-N-methyl-5-nitrobenzamide?
The canonical SMILES for 2-[3-[(4-fluorophenyl)carbamoylamino]pyrrolidin-1-yl]-N-methyl-5-nitrobenzamide is CNC(=O)c1cc([N+](=O)[O-])ccc1N1CCC(NC(=O)Nc2ccc(F)cc2)C1.
What is the InChIKey of 2-[3-[(4-fluorophenyl)carbamoylamino]pyrrolidin-1-yl]-N-methyl-5-nitrobenzamide?
The InChIKey is FATUJOHGZAMJSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN5O4/c1-21-18(26)16-10-15(25(28)29)6-7-17(16)24-9-8-14(11-24)23-19(27)22-13-4-2-12(20)3-5-13/h2-7,10,14H,8-9,11H2,1H3,(H,21,26)(H2,22,23,27).
What are the key properties of 2-[3-[(4-fluorophenyl)carbamoylamino]pyrrolidin-1-yl]-N-methyl-5-nitrobenzamide?
2-[3-[(4-fluorophenyl)carbamoylamino]pyrrolidin-1-yl]-N-methyl-5-nitrobenzamide has a molecular weight of 401.40 g/mol, XLogP of 2.49, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-fluorophenyl)carbamoylamino]pyrrolidin-1-yl]-N-methyl-5-nitrobenzamide is sourced from PubChem (CID 86947115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).