N-[3-methyl-4-(tetrazol-1-yl)phenyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide

C18H16F3N7O3 — CID 55564173

IUPACN-[3-methyl-4-(tetrazol-1-yl)phenyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
SMILESCc1cc(NC(=O)CCNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])ccc1-n1cnnn1
InChIInChI=1S/C18H16F3N7O3/c1-11-8-13(3-5-15(11)27-10-23-25-26-27)24-17(29)6-7-22-14-4-2-12(18(19,20)21)9-16(14)28(30)31/h2-5,8-10,22H,6-7H2,1H3,(H,24,29)
InChIKeyRDNRSMDSNAYXGQ-UHFFFAOYSA-N
MW435.37 g/mol
LogP3.34
Rot. Bonds7

About N-[3-methyl-4-(tetrazol-1-yl)phenyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide

N-[3-methyl-4-(tetrazol-1-yl)phenyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide (PubChem CID 55564173) has the molecular formula C18H16F3N7O3 and a molecular weight of 435.37 g/mol. Its IUPAC name is N-[3-methyl-4-(tetrazol-1-yl)phenyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide.

Molecular Properties

Compound NameN-[3-methyl-4-(tetrazol-1-yl)phenyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
PubChem CID55564173
Molecular FormulaC18H16F3N7O3
Molecular Weight435.37 g/mol
Exact Mass435.13
IUPAC NameN-[3-methyl-4-(tetrazol-1-yl)phenyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
SMILESCc1cc(NC(=O)CCNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])ccc1-n1cnnn1
InChIInChI=1S/C18H16F3N7O3/c1-11-8-13(3-5-15(11)27-10-23-25-26-27)24-17(29)6-7-22-14-4-2-12(18(19,20)21)9-16(14)28(30)31/h2-5,8-10,22H,6-7H2,1H3,(H,24,29)
InChIKeyRDNRSMDSNAYXGQ-UHFFFAOYSA-N
XLogP3.34
TPSA127.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.37
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-tert-butyl-4-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]benzamide
CID 46539790
N-(5-fluoro-2-methylphenyl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 8967586
N-(3-nitrophenyl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 8966109
N-[3-(hydroxymethyl)phenyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 9092335
N-ethyl-4-methyl-3-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]benzamide
CID 55782763
N-[4-(4-ethylpiperazin-1-yl)phenyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 42304424
N-(3,4-dimethylphenyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
CID 26593858
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
3-(4-fluorophenyl)-N-[3-methyl-4-(tetrazol-1-yl)phenyl]propanamide
CID 134044042
2,2-dimethyl-3-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]propanamide
CID 60557990
N-[3-methyl-4-(tetrazol-1-yl)phenyl]-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzamide
CID 55564171

Frequently Asked Questions

What is the IUPAC name of N-[3-methyl-4-(tetrazol-1-yl)phenyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide?
The IUPAC name of N-[3-methyl-4-(tetrazol-1-yl)phenyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide (CID 55564173) is N-[3-methyl-4-(tetrazol-1-yl)phenyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide.
What is the SMILES notation for N-[3-methyl-4-(tetrazol-1-yl)phenyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide?
The canonical SMILES for N-[3-methyl-4-(tetrazol-1-yl)phenyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide is Cc1cc(NC(=O)CCNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])ccc1-n1cnnn1.
What is the InChIKey of N-[3-methyl-4-(tetrazol-1-yl)phenyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide?
The InChIKey is RDNRSMDSNAYXGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N7O3/c1-11-8-13(3-5-15(11)27-10-23-25-26-27)24-17(29)6-7-22-14-4-2-12(18(19,20)21)9-16(14)28(30)31/h2-5,8-10,22H,6-7H2,1H3,(H,24,29).
What are the key properties of N-[3-methyl-4-(tetrazol-1-yl)phenyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide?
N-[3-methyl-4-(tetrazol-1-yl)phenyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide has a molecular weight of 435.37 g/mol, XLogP of 3.34, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methyl-4-(tetrazol-1-yl)phenyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide is sourced from PubChem (CID 55564173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).