N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-methoxy-3-(tetrazol-1-yl)anilino]acetamide

C17H14ClF3N6O2 — CID 59708671

IUPACN-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-methoxy-3-(tetrazol-1-yl)anilino]acetamide
SMILESCOc1ccc(NCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1-n1cnnn1
InChIInChI=1S/C17H14ClF3N6O2/c1-29-15-5-3-10(7-14(15)27-9-23-25-26-27)22-8-16(28)24-11-2-4-13(18)12(6-11)17(19,20)21/h2-7,9,22H,8H2,1H3,(H,24,28)
InChIKeyMWJMLYKIPOBLIE-UHFFFAOYSA-N
MW426.79 g/mol
LogP3.39
Rot. Bonds6

About N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-methoxy-3-(tetrazol-1-yl)anilino]acetamide

N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-methoxy-3-(tetrazol-1-yl)anilino]acetamide (PubChem CID 59708671) has the molecular formula C17H14ClF3N6O2 and a molecular weight of 426.79 g/mol. Its IUPAC name is N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-methoxy-3-(tetrazol-1-yl)anilino]acetamide.

Molecular Properties

Compound NameN-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-methoxy-3-(tetrazol-1-yl)anilino]acetamide
PubChem CID59708671
Molecular FormulaC17H14ClF3N6O2
Molecular Weight426.79 g/mol
Exact Mass426.08
IUPAC NameN-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-methoxy-3-(tetrazol-1-yl)anilino]acetamide
SMILESCOc1ccc(NCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1-n1cnnn1
InChIInChI=1S/C17H14ClF3N6O2/c1-29-15-5-3-10(7-14(15)27-9-23-25-26-27)22-8-16(28)24-11-2-4-13(18)12(6-11)17(19,20)21/h2-7,9,22H,8H2,1H3,(H,24,28)
InChIKeyMWJMLYKIPOBLIE-UHFFFAOYSA-N
XLogP3.39
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.79
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-methoxy-3-(tetrazol-1-yl)anilino]acetamide?
The IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-methoxy-3-(tetrazol-1-yl)anilino]acetamide (CID 59708671) is N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-methoxy-3-(tetrazol-1-yl)anilino]acetamide.
What is the SMILES notation for N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-methoxy-3-(tetrazol-1-yl)anilino]acetamide?
The canonical SMILES for N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-methoxy-3-(tetrazol-1-yl)anilino]acetamide is COc1ccc(NCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1-n1cnnn1.
What is the InChIKey of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-methoxy-3-(tetrazol-1-yl)anilino]acetamide?
The InChIKey is MWJMLYKIPOBLIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClF3N6O2/c1-29-15-5-3-10(7-14(15)27-9-23-25-26-27)22-8-16(28)24-11-2-4-13(18)12(6-11)17(19,20)21/h2-7,9,22H,8H2,1H3,(H,24,28).
What are the key properties of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-methoxy-3-(tetrazol-1-yl)anilino]acetamide?
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-methoxy-3-(tetrazol-1-yl)anilino]acetamide has a molecular weight of 426.79 g/mol, XLogP of 3.39, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-methoxy-3-(tetrazol-1-yl)anilino]acetamide is sourced from PubChem (CID 59708671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).