N-(1-cyanocyclopentyl)-2-[5-nitro-2-[3-(trifluoromethyl)anilino]anilino]acetamide

C21H20F3N5O3 — CID 42126150

IUPACN-(1-cyanocyclopentyl)-2-[5-nitro-2-[3-(trifluoromethyl)anilino]anilino]acetamide
SMILESN#CC1(NC(=O)CNc2cc([N+](=O)[O-])ccc2Nc2cccc(C(F)(F)F)c2)CCCC1
InChIInChI=1S/C21H20F3N5O3/c22-21(23,24)14-4-3-5-15(10-14)27-17-7-6-16(29(31)32)11-18(17)26-12-19(30)28-20(13-25)8-1-2-9-20/h3-7,10-11,26-27H,1-2,8-9,12H2,(H,28,30)
InChIKeyHJDWZTXTTVBEGD-UHFFFAOYSA-N
MW447.42 g/mol
LogP4.72
Rot. Bonds7

About N-(1-cyanocyclopentyl)-2-[5-nitro-2-[3-(trifluoromethyl)anilino]anilino]acetamide

N-(1-cyanocyclopentyl)-2-[5-nitro-2-[3-(trifluoromethyl)anilino]anilino]acetamide (PubChem CID 42126150) has the molecular formula C21H20F3N5O3 and a molecular weight of 447.42 g/mol. Its IUPAC name is N-(1-cyanocyclopentyl)-2-[5-nitro-2-[3-(trifluoromethyl)anilino]anilino]acetamide.

Molecular Properties

Compound NameN-(1-cyanocyclopentyl)-2-[5-nitro-2-[3-(trifluoromethyl)anilino]anilino]acetamide
PubChem CID42126150
Molecular FormulaC21H20F3N5O3
Molecular Weight447.42 g/mol
Exact Mass447.15
IUPAC NameN-(1-cyanocyclopentyl)-2-[5-nitro-2-[3-(trifluoromethyl)anilino]anilino]acetamide
SMILESN#CC1(NC(=O)CNc2cc([N+](=O)[O-])ccc2Nc2cccc(C(F)(F)F)c2)CCCC1
InChIInChI=1S/C21H20F3N5O3/c22-21(23,24)14-4-3-5-15(10-14)27-17-7-6-16(29(31)32)11-18(17)26-12-19(30)28-20(13-25)8-1-2-9-20/h3-7,10-11,26-27H,1-2,8-9,12H2,(H,28,30)
InChIKeyHJDWZTXTTVBEGD-UHFFFAOYSA-N
XLogP4.72
TPSA120.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.42
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-(2-methoxy-4-nitrophenyl)-2-[3-(trifluoromethyl)anilino]acetamide
CID 4792980
2-(2-anilino-5-nitroanilino)-N-(3-cyanophenyl)acetamide
CID 9106651
N-(1-cyanocyclohexyl)-3-(trifluoromethyl)benzamide
CID 60592180
1-nitro-3-(trifluoromethyl)benzene;oxalonitrile
CID 159395487
2-[4-chloro-3-(trifluoromethyl)anilino]-N-(1-cyanocyclopentyl)acetamide
CID 37479013
N-(1-cyanocyclopentyl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 60704808
N-(1-cyanocyclopentyl)-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9435604
4-anilino-N-(1-cyanocyclopentyl)-3-nitrobenzamide
CID 86917732
2-(2-anilino-5-nitroanilino)-N-(2,6-diethylphenyl)acetamide
CID 9106654
2-(4-chloro-3-nitroanilino)-N-(1-cyanocyclohexyl)acetamide
CID 37478786
2-nitro-4-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]aniline
CID 71380493
N-(3-nitrophenyl)-2-[2-pyrrolidin-1-yl-5-(trifluoromethyl)anilino]acetamide
CID 17494582

Frequently Asked Questions

What is the IUPAC name of N-(1-cyanocyclopentyl)-2-[5-nitro-2-[3-(trifluoromethyl)anilino]anilino]acetamide?
The IUPAC name of N-(1-cyanocyclopentyl)-2-[5-nitro-2-[3-(trifluoromethyl)anilino]anilino]acetamide (CID 42126150) is N-(1-cyanocyclopentyl)-2-[5-nitro-2-[3-(trifluoromethyl)anilino]anilino]acetamide.
What is the SMILES notation for N-(1-cyanocyclopentyl)-2-[5-nitro-2-[3-(trifluoromethyl)anilino]anilino]acetamide?
The canonical SMILES for N-(1-cyanocyclopentyl)-2-[5-nitro-2-[3-(trifluoromethyl)anilino]anilino]acetamide is N#CC1(NC(=O)CNc2cc([N+](=O)[O-])ccc2Nc2cccc(C(F)(F)F)c2)CCCC1.
What is the InChIKey of N-(1-cyanocyclopentyl)-2-[5-nitro-2-[3-(trifluoromethyl)anilino]anilino]acetamide?
The InChIKey is HJDWZTXTTVBEGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N5O3/c22-21(23,24)14-4-3-5-15(10-14)27-17-7-6-16(29(31)32)11-18(17)26-12-19(30)28-20(13-25)8-1-2-9-20/h3-7,10-11,26-27H,1-2,8-9,12H2,(H,28,30).
What are the key properties of N-(1-cyanocyclopentyl)-2-[5-nitro-2-[3-(trifluoromethyl)anilino]anilino]acetamide?
N-(1-cyanocyclopentyl)-2-[5-nitro-2-[3-(trifluoromethyl)anilino]anilino]acetamide has a molecular weight of 447.42 g/mol, XLogP of 4.72, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanocyclopentyl)-2-[5-nitro-2-[3-(trifluoromethyl)anilino]anilino]acetamide is sourced from PubChem (CID 42126150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).