(E)-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(tetrazol-1-yl)phenyl]prop-2-enamide

C17H11ClF3N5O — CID 11315378

IUPAC(E)-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(tetrazol-1-yl)phenyl]prop-2-enamide
SMILESO=C(/C=C/c1cccc(-n2cnnn2)c1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C17H11ClF3N5O/c18-15-6-5-12(9-14(15)17(19,20)21)23-16(27)7-4-11-2-1-3-13(8-11)26-10-22-24-25-26/h1-10H,(H,23,27)/b7-4+
InChIKeyUITCBTINPHIWFS-QPJJXVBHSA-N
MW393.76 g/mol
LogP3.99
Rot. Bonds4

About (E)-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(tetrazol-1-yl)phenyl]prop-2-enamide

(E)-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(tetrazol-1-yl)phenyl]prop-2-enamide (PubChem CID 11315378) has the molecular formula C17H11ClF3N5O and a molecular weight of 393.76 g/mol. Its IUPAC name is (E)-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(tetrazol-1-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(tetrazol-1-yl)phenyl]prop-2-enamide
PubChem CID11315378
Molecular FormulaC17H11ClF3N5O
Molecular Weight393.76 g/mol
Exact Mass393.06
IUPAC Name(E)-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(tetrazol-1-yl)phenyl]prop-2-enamide
SMILESO=C(/C=C/c1cccc(-n2cnnn2)c1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C17H11ClF3N5O/c18-15-6-5-12(9-14(15)17(19,20)21)23-16(27)7-4-11-2-1-3-13(8-11)26-10-22-24-25-26/h1-10H,(H,23,27)/b7-4+
InChIKeyUITCBTINPHIWFS-QPJJXVBHSA-N
XLogP3.99
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.76
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(tetrazol-1-yl)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(tetrazol-1-yl)phenyl]prop-2-enamide (CID 11315378) is (E)-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(tetrazol-1-yl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(tetrazol-1-yl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(tetrazol-1-yl)phenyl]prop-2-enamide is O=C(/C=C/c1cccc(-n2cnnn2)c1)Nc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of (E)-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(tetrazol-1-yl)phenyl]prop-2-enamide?
The InChIKey is UITCBTINPHIWFS-QPJJXVBHSA-N. The full InChI is InChI=1S/C17H11ClF3N5O/c18-15-6-5-12(9-14(15)17(19,20)21)23-16(27)7-4-11-2-1-3-13(8-11)26-10-22-24-25-26/h1-10H,(H,23,27)/b7-4+.
What are the key properties of (E)-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(tetrazol-1-yl)phenyl]prop-2-enamide?
(E)-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(tetrazol-1-yl)phenyl]prop-2-enamide has a molecular weight of 393.76 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(tetrazol-1-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 11315378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).