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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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).