N-cyclohexyl-4-(cyclopropylamino)-5-nitro-N-propan-2-yl-2-(trifluoromethyl)benzamide

C20H26F3N3O3 — CID 58376522

IUPACN-cyclohexyl-4-(cyclopropylamino)-5-nitro-N-propan-2-yl-2-(trifluoromethyl)benzamide
SMILESCC(C)N(C(=O)c1cc([N+](=O)[O-])c(NC2CC2)cc1C(F)(F)F)C1CCCCC1
InChIInChI=1S/C20H26F3N3O3/c1-12(2)25(14-6-4-3-5-7-14)19(27)15-10-18(26(28)29)17(24-13-8-9-13)11-16(15)20(21,22)23/h10-14,24H,3-9H2,1-2H3
InChIKeyHUBMGXRUKVWSIP-UHFFFAOYSA-N
MW413.44 g/mol
LogP5.37
Rot. Bonds6

About N-cyclohexyl-4-(cyclopropylamino)-5-nitro-N-propan-2-yl-2-(trifluoromethyl)benzamide

N-cyclohexyl-4-(cyclopropylamino)-5-nitro-N-propan-2-yl-2-(trifluoromethyl)benzamide (PubChem CID 58376522) has the molecular formula C20H26F3N3O3 and a molecular weight of 413.44 g/mol. Its IUPAC name is N-cyclohexyl-4-(cyclopropylamino)-5-nitro-N-propan-2-yl-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-cyclohexyl-4-(cyclopropylamino)-5-nitro-N-propan-2-yl-2-(trifluoromethyl)benzamide
PubChem CID58376522
Molecular FormulaC20H26F3N3O3
Molecular Weight413.44 g/mol
Exact Mass413.19
IUPAC NameN-cyclohexyl-4-(cyclopropylamino)-5-nitro-N-propan-2-yl-2-(trifluoromethyl)benzamide
SMILESCC(C)N(C(=O)c1cc([N+](=O)[O-])c(NC2CC2)cc1C(F)(F)F)C1CCCCC1
InChIInChI=1S/C20H26F3N3O3/c1-12(2)25(14-6-4-3-5-7-14)19(27)15-10-18(26(28)29)17(24-13-8-9-13)11-16(15)20(21,22)23/h10-14,24H,3-9H2,1-2H3
InChIKeyHUBMGXRUKVWSIP-UHFFFAOYSA-N
XLogP5.37
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.44
LogP ≤ 55.37
H-Bond Donors ≤ 51
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

tert-butyl (3R)-3-[[4-(ethylamino)-5-nitro-2-(trifluoromethyl)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate
CID 58376069
N-cyclohexyl-4-fluoro-3-nitro-N-propan-2-ylbenzamide
CID 58376199
2-methyl-2-[4-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-propan-2-ylcarbamoyl]-2-nitro-5-(trifluoromethyl)phenoxy]propanedioic acid
CID 67547830
4-[5-chloro-2-nitro-4-(trifluoromethyl)anilino]piperidine-1-carboxylic acid
CID 123421873
(3R)-3-[4-bromo-2-nitro-5-(trifluoromethyl)anilino]piperidine-1-carboxylic acid
CID 155272623
N-cyclohexyl-5-nitro-2-(trifluoromethyl)pyridin-4-amine
CID 106748879
(3R)-3-[(4-hydroxy-2-methyl-5-nitrobenzoyl)-propan-2-ylamino]piperidine-1-carboxylic acid
CID 67512872
4-hydroxy-2-methyl-5-nitro-N-piperidin-3-yl-N-propan-2-ylbenzamide
CID 143821163
2-[5-chloro-2-nitro-4-(trifluoromethyl)anilino]cyclohexane-1-carboxamide
CID 133365751
N-cyclopentyl-4-nitro-2-(trifluoromethyl)aniline
CID 54935524
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-(cyclopropylamino)-3-nitrobenzoate
CID 7649945
3-[(4-methylcyclohexyl)amino]-4-nitrobenzoic acid
CID 82783813

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-4-(cyclopropylamino)-5-nitro-N-propan-2-yl-2-(trifluoromethyl)benzamide?
The IUPAC name of N-cyclohexyl-4-(cyclopropylamino)-5-nitro-N-propan-2-yl-2-(trifluoromethyl)benzamide (CID 58376522) is N-cyclohexyl-4-(cyclopropylamino)-5-nitro-N-propan-2-yl-2-(trifluoromethyl)benzamide.
What is the SMILES notation for N-cyclohexyl-4-(cyclopropylamino)-5-nitro-N-propan-2-yl-2-(trifluoromethyl)benzamide?
The canonical SMILES for N-cyclohexyl-4-(cyclopropylamino)-5-nitro-N-propan-2-yl-2-(trifluoromethyl)benzamide is CC(C)N(C(=O)c1cc([N+](=O)[O-])c(NC2CC2)cc1C(F)(F)F)C1CCCCC1.
What is the InChIKey of N-cyclohexyl-4-(cyclopropylamino)-5-nitro-N-propan-2-yl-2-(trifluoromethyl)benzamide?
The InChIKey is HUBMGXRUKVWSIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F3N3O3/c1-12(2)25(14-6-4-3-5-7-14)19(27)15-10-18(26(28)29)17(24-13-8-9-13)11-16(15)20(21,22)23/h10-14,24H,3-9H2,1-2H3.
What are the key properties of N-cyclohexyl-4-(cyclopropylamino)-5-nitro-N-propan-2-yl-2-(trifluoromethyl)benzamide?
N-cyclohexyl-4-(cyclopropylamino)-5-nitro-N-propan-2-yl-2-(trifluoromethyl)benzamide has a molecular weight of 413.44 g/mol, XLogP of 5.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-4-(cyclopropylamino)-5-nitro-N-propan-2-yl-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 58376522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).