(E)-N-[5-chloro-2-(2H-tetrazol-5-yl)phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]prop-2-enamide

C17H10ClF4N5O — CID 25067243

IUPAC(E)-N-[5-chloro-2-(2H-tetrazol-5-yl)phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(F)c(C(F)(F)F)c1)Nc1cc(Cl)ccc1-c1nn[nH]n1
InChIInChI=1S/C17H10ClF4N5O/c18-10-3-4-11(16-24-26-27-25-16)14(8-10)23-15(28)6-2-9-1-5-13(19)12(7-9)17(20,21)22/h1-8H,(H,23,28)(H,24,25,26,27)/b6-2+
InChIKeyGCPIOGNMWMOGDF-QHHAFSJGSA-N
MW411.75 g/mol
LogP4.33
Rot. Bonds4

About (E)-N-[5-chloro-2-(2H-tetrazol-5-yl)phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]prop-2-enamide

(E)-N-[5-chloro-2-(2H-tetrazol-5-yl)phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 25067243) has the molecular formula C17H10ClF4N5O and a molecular weight of 411.75 g/mol. Its IUPAC name is (E)-N-[5-chloro-2-(2H-tetrazol-5-yl)phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[5-chloro-2-(2H-tetrazol-5-yl)phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID25067243
Molecular FormulaC17H10ClF4N5O
Molecular Weight411.75 g/mol
Exact Mass411.05
IUPAC Name(E)-N-[5-chloro-2-(2H-tetrazol-5-yl)phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(F)c(C(F)(F)F)c1)Nc1cc(Cl)ccc1-c1nn[nH]n1
InChIInChI=1S/C17H10ClF4N5O/c18-10-3-4-11(16-24-26-27-25-16)14(8-10)23-15(28)6-2-9-1-5-13(19)12(7-9)17(20,21)22/h1-8H,(H,23,28)(H,24,25,26,27)/b6-2+
InChIKeyGCPIOGNMWMOGDF-QHHAFSJGSA-N
XLogP4.33
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.75
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[5-chloro-2-(2H-tetrazol-5-yl)phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-[5-chloro-2-(2H-tetrazol-5-yl)phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]prop-2-enamide (CID 25067243) is (E)-N-[5-chloro-2-(2H-tetrazol-5-yl)phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[5-chloro-2-(2H-tetrazol-5-yl)phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[5-chloro-2-(2H-tetrazol-5-yl)phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]prop-2-enamide is O=C(/C=C/c1ccc(F)c(C(F)(F)F)c1)Nc1cc(Cl)ccc1-c1nn[nH]n1.
What is the InChIKey of (E)-N-[5-chloro-2-(2H-tetrazol-5-yl)phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is GCPIOGNMWMOGDF-QHHAFSJGSA-N. The full InChI is InChI=1S/C17H10ClF4N5O/c18-10-3-4-11(16-24-26-27-25-16)14(8-10)23-15(28)6-2-9-1-5-13(19)12(7-9)17(20,21)22/h1-8H,(H,23,28)(H,24,25,26,27)/b6-2+.
What are the key properties of (E)-N-[5-chloro-2-(2H-tetrazol-5-yl)phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]prop-2-enamide?
(E)-N-[5-chloro-2-(2H-tetrazol-5-yl)phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 411.75 g/mol, XLogP of 4.33, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[5-chloro-2-(2H-tetrazol-5-yl)phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 25067243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).