4-(methylamino)-5-nitro-N-[4-(trifluoromethyl)cyclohexyl]-2-[3-(trifluoromethyl)-1H-pyrrol-2-yl]benzamide

C20H20F6N4O3 — CID 174708391

IUPAC4-(methylamino)-5-nitro-N-[4-(trifluoromethyl)cyclohexyl]-2-[3-(trifluoromethyl)-1H-pyrrol-2-yl]benzamide
SMILESCNc1cc(-c2[nH]ccc2C(F)(F)F)c(C(=O)NC2CCC(C(F)(F)F)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H20F6N4O3/c1-27-15-8-12(17-14(6-7-28-17)20(24,25)26)13(9-16(15)30(32)33)18(31)29-11-4-2-10(3-5-11)19(21,22)23/h6-11,27-28H,2-5H2,1H3,(H,29,31)
InChIKeySXKNAHMLWAXJPB-UHFFFAOYSA-N
MW478.39 g/mol
LogP5.50
Rot. Bonds5

About 4-(methylamino)-5-nitro-N-[4-(trifluoromethyl)cyclohexyl]-2-[3-(trifluoromethyl)-1H-pyrrol-2-yl]benzamide

4-(methylamino)-5-nitro-N-[4-(trifluoromethyl)cyclohexyl]-2-[3-(trifluoromethyl)-1H-pyrrol-2-yl]benzamide (PubChem CID 174708391) has the molecular formula C20H20F6N4O3 and a molecular weight of 478.39 g/mol. Its IUPAC name is 4-(methylamino)-5-nitro-N-[4-(trifluoromethyl)cyclohexyl]-2-[3-(trifluoromethyl)-1H-pyrrol-2-yl]benzamide.

Molecular Properties

Compound Name4-(methylamino)-5-nitro-N-[4-(trifluoromethyl)cyclohexyl]-2-[3-(trifluoromethyl)-1H-pyrrol-2-yl]benzamide
PubChem CID174708391
Molecular FormulaC20H20F6N4O3
Molecular Weight478.39 g/mol
Exact Mass478.14
IUPAC Name4-(methylamino)-5-nitro-N-[4-(trifluoromethyl)cyclohexyl]-2-[3-(trifluoromethyl)-1H-pyrrol-2-yl]benzamide
SMILESCNc1cc(-c2[nH]ccc2C(F)(F)F)c(C(=O)NC2CCC(C(F)(F)F)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H20F6N4O3/c1-27-15-8-12(17-14(6-7-28-17)20(24,25)26)13(9-16(15)30(32)33)18(31)29-11-4-2-10(3-5-11)19(21,22)23/h6-11,27-28H,2-5H2,1H3,(H,29,31)
InChIKeySXKNAHMLWAXJPB-UHFFFAOYSA-N
XLogP5.50
TPSA100.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.39
LogP ≤ 55.50
H-Bond Donors ≤ 53
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

2-[(2-amino-2-oxoethyl)-methylamino]-4-(methylamino)-5-nitro-N-[4-(trifluoromethyl)cyclohexyl]benzamide
CID 67957525
2-(7-azabicyclo[2.2.1]heptan-7-yl)-4-(methylamino)-N-(4-methylcyclohexyl)-5-nitrobenzamide
CID 67978119
2-chloro-N-cyclopentyl-4-(methylamino)-5-nitrobenzamide
CID 59529848
N-cyclopropyl-4-fluoro-5-(methylamino)-2-nitrobenzamide
CID 55042740
N-cyclopropyl-5-(methylamino)-2-nitrobenzamide
CID 62172017
6-[[2-(dimethylamino)-2-oxoethyl]amino]-5-nitro-N-[4-(trifluoromethyl)cyclohexyl]-2-[4-(trifluoromethyl)piperidin-1-yl]pyridine-3-carboxamide
CID 148614444
N-(4-hydroxycyclohexyl)-2-(methylamino)-5-nitrobenzamide
CID 60656170
N-cyclopropyl-4-fluoro-2-methyl-5-nitrobenzamide
CID 156846136
5-bromo-N-methyl-2-nitro-4-(trifluoromethyl)aniline
CID 170917565
N-cyclopropyl-4-fluoro-2-nitrobenzamide
CID 112698911
2,4-difluoro-N-(4-hydroxycyclohexyl)-5-nitrobenzamide
CID 43508871
4-(methylamino)-N-(4-methylcyclohexyl)-2-[methyl(prop-2-ynyl)amino]-5-nitrobenzamide
CID 88538969

Frequently Asked Questions

What is the IUPAC name of 4-(methylamino)-5-nitro-N-[4-(trifluoromethyl)cyclohexyl]-2-[3-(trifluoromethyl)-1H-pyrrol-2-yl]benzamide?
The IUPAC name of 4-(methylamino)-5-nitro-N-[4-(trifluoromethyl)cyclohexyl]-2-[3-(trifluoromethyl)-1H-pyrrol-2-yl]benzamide (CID 174708391) is 4-(methylamino)-5-nitro-N-[4-(trifluoromethyl)cyclohexyl]-2-[3-(trifluoromethyl)-1H-pyrrol-2-yl]benzamide.
What is the SMILES notation for 4-(methylamino)-5-nitro-N-[4-(trifluoromethyl)cyclohexyl]-2-[3-(trifluoromethyl)-1H-pyrrol-2-yl]benzamide?
The canonical SMILES for 4-(methylamino)-5-nitro-N-[4-(trifluoromethyl)cyclohexyl]-2-[3-(trifluoromethyl)-1H-pyrrol-2-yl]benzamide is CNc1cc(-c2[nH]ccc2C(F)(F)F)c(C(=O)NC2CCC(C(F)(F)F)CC2)cc1[N+](=O)[O-].
What is the InChIKey of 4-(methylamino)-5-nitro-N-[4-(trifluoromethyl)cyclohexyl]-2-[3-(trifluoromethyl)-1H-pyrrol-2-yl]benzamide?
The InChIKey is SXKNAHMLWAXJPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F6N4O3/c1-27-15-8-12(17-14(6-7-28-17)20(24,25)26)13(9-16(15)30(32)33)18(31)29-11-4-2-10(3-5-11)19(21,22)23/h6-11,27-28H,2-5H2,1H3,(H,29,31).
What are the key properties of 4-(methylamino)-5-nitro-N-[4-(trifluoromethyl)cyclohexyl]-2-[3-(trifluoromethyl)-1H-pyrrol-2-yl]benzamide?
4-(methylamino)-5-nitro-N-[4-(trifluoromethyl)cyclohexyl]-2-[3-(trifluoromethyl)-1H-pyrrol-2-yl]benzamide has a molecular weight of 478.39 g/mol, XLogP of 5.50, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylamino)-5-nitro-N-[4-(trifluoromethyl)cyclohexyl]-2-[3-(trifluoromethyl)-1H-pyrrol-2-yl]benzamide is sourced from PubChem (CID 174708391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).