N-[1-(1H-benzimidazol-2-yl)ethyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide

C19H18F3N5O3 — CID 46412452

IUPACN-[1-(1H-benzimidazol-2-yl)ethyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
SMILESCC(NC(=O)CCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1nc2ccccc2[nH]1
InChIInChI=1S/C19H18F3N5O3/c1-11(18-25-13-4-2-3-5-14(13)26-18)24-17(28)8-9-23-15-7-6-12(19(20,21)22)10-16(15)27(29)30/h2-7,10-11,23H,8-9H2,1H3,(H,24,28)(H,25,26)
InChIKeyCRWCMCPUAHVATC-UHFFFAOYSA-N
MW421.38 g/mol
LogP4.17
Rot. Bonds7

About N-[1-(1H-benzimidazol-2-yl)ethyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide

N-[1-(1H-benzimidazol-2-yl)ethyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide (PubChem CID 46412452) has the molecular formula C19H18F3N5O3 and a molecular weight of 421.38 g/mol. Its IUPAC name is N-[1-(1H-benzimidazol-2-yl)ethyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide.

Molecular Properties

Compound NameN-[1-(1H-benzimidazol-2-yl)ethyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
PubChem CID46412452
Molecular FormulaC19H18F3N5O3
Molecular Weight421.38 g/mol
Exact Mass421.14
IUPAC NameN-[1-(1H-benzimidazol-2-yl)ethyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
SMILESCC(NC(=O)CCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1nc2ccccc2[nH]1
InChIInChI=1S/C19H18F3N5O3/c1-11(18-25-13-4-2-3-5-14(13)26-18)24-17(28)8-9-23-15-7-6-12(19(20,21)22)10-16(15)27(29)30/h2-7,10-11,23H,8-9H2,1H3,(H,24,28)(H,25,26)
InChIKeyCRWCMCPUAHVATC-UHFFFAOYSA-N
XLogP4.17
TPSA112.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.38
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
CID 55344925
N-(1-methoxypropan-2-yl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 51265088
N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-nitro-4-(trifluoromethyl)aniline
CID 42939443
N-[2-(methylamino)ethyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 119501915
N-(2-amino-2-methylpropyl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 119627954
N-[1-(1H-benzimidazol-2-yl)ethyl]-2-(2-nitrophenoxy)acetamide
CID 73419926
N-[2-(ethylamino)ethyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide;hydrochloride
CID 119506796
methyl (2S)-3-(4-hydroxyphenyl)-2-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]propanoate
CID 40790636
N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]propanamide
CID 751231
N-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 78866833
N-[1-(1H-benzimidazol-2-yl)ethyl]-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
CID 47094654
N'-(3-ethyl-4-oxoquinazolin-2-yl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanehydrazide
CID 46554418

Frequently Asked Questions

What is the IUPAC name of N-[1-(1H-benzimidazol-2-yl)ethyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide?
The IUPAC name of N-[1-(1H-benzimidazol-2-yl)ethyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide (CID 46412452) is N-[1-(1H-benzimidazol-2-yl)ethyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide.
What is the SMILES notation for N-[1-(1H-benzimidazol-2-yl)ethyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide?
The canonical SMILES for N-[1-(1H-benzimidazol-2-yl)ethyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide is CC(NC(=O)CCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1nc2ccccc2[nH]1.
What is the InChIKey of N-[1-(1H-benzimidazol-2-yl)ethyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide?
The InChIKey is CRWCMCPUAHVATC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N5O3/c1-11(18-25-13-4-2-3-5-14(13)26-18)24-17(28)8-9-23-15-7-6-12(19(20,21)22)10-16(15)27(29)30/h2-7,10-11,23H,8-9H2,1H3,(H,24,28)(H,25,26).
What are the key properties of N-[1-(1H-benzimidazol-2-yl)ethyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide?
N-[1-(1H-benzimidazol-2-yl)ethyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide has a molecular weight of 421.38 g/mol, XLogP of 4.17, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1H-benzimidazol-2-yl)ethyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide is sourced from PubChem (CID 46412452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).