(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[3-(5-methyltetrazol-1-yl)phenyl]prop-2-enamide

C18H13ClF3N5O — CID 46437289

IUPAC(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[3-(5-methyltetrazol-1-yl)phenyl]prop-2-enamide
SMILESCc1nnnn1-c1cccc(NC(=O)/C=C/c2ccc(Cl)c(C(F)(F)F)c2)c1
InChIInChI=1S/C18H13ClF3N5O/c1-11-24-25-26-27(11)14-4-2-3-13(10-14)23-17(28)8-6-12-5-7-16(19)15(9-12)18(20,21)22/h2-10H,1H3,(H,23,28)/b8-6+
InChIKeyUVEWFOHHODYAPW-SOFGYWHQSA-N
MW407.78 g/mol
LogP4.29
Rot. Bonds4

About (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[3-(5-methyltetrazol-1-yl)phenyl]prop-2-enamide

(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[3-(5-methyltetrazol-1-yl)phenyl]prop-2-enamide (PubChem CID 46437289) has the molecular formula C18H13ClF3N5O and a molecular weight of 407.78 g/mol. Its IUPAC name is (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[3-(5-methyltetrazol-1-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[3-(5-methyltetrazol-1-yl)phenyl]prop-2-enamide
PubChem CID46437289
Molecular FormulaC18H13ClF3N5O
Molecular Weight407.78 g/mol
Exact Mass407.08
IUPAC Name(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[3-(5-methyltetrazol-1-yl)phenyl]prop-2-enamide
SMILESCc1nnnn1-c1cccc(NC(=O)/C=C/c2ccc(Cl)c(C(F)(F)F)c2)c1
InChIInChI=1S/C18H13ClF3N5O/c1-11-24-25-26-27(11)14-4-2-3-13(10-14)23-17(28)8-6-12-5-7-16(19)15(9-12)18(20,21)22/h2-10H,1H3,(H,23,28)/b8-6+
InChIKeyUVEWFOHHODYAPW-SOFGYWHQSA-N
XLogP4.29
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.78
LogP ≤ 54.29
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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Related Compounds

N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[3-(5-methyltetrazol-1-yl)anilino]acetamide
CID 36912952
(E)-3-[3-(hydroxymethyl)phenyl]-N-[3-(5-methyltetrazol-1-yl)phenyl]prop-2-enamide
CID 167831340
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[3-(propanoylamino)phenyl]prop-2-enamide
CID 46584642
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(3,4-dimethylphenyl)prop-2-enamide
CID 18863137
(E)-N-[3-chloro-4-(trifluoromethyl)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enamide
CID 18863156
(E)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-N-[3-(5-methyltetrazol-1-yl)phenyl]prop-2-enamide
CID 46468968
3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(4-methyl-3-pyridinyl)prop-2-enamide
CID 72687429
N-[4-chloro-3-(trifluoromethyl)phenyl]-3-phenylprop-2-enamide
CID 715676
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-methylprop-2-enamide
CID 47099874
3-(3,4-dichlorophenyl)-N-[3-[3-(3,4-dichlorophenyl)prop-2-enoylamino]phenyl]prop-2-enamide
CID 4675079
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide
CID 18863191
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(2-fluorophenyl)prop-2-enamide
CID 18863151

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[3-(5-methyltetrazol-1-yl)phenyl]prop-2-enamide?
The IUPAC name of (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[3-(5-methyltetrazol-1-yl)phenyl]prop-2-enamide (CID 46437289) is (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[3-(5-methyltetrazol-1-yl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[3-(5-methyltetrazol-1-yl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[3-(5-methyltetrazol-1-yl)phenyl]prop-2-enamide is Cc1nnnn1-c1cccc(NC(=O)/C=C/c2ccc(Cl)c(C(F)(F)F)c2)c1.
What is the InChIKey of (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[3-(5-methyltetrazol-1-yl)phenyl]prop-2-enamide?
The InChIKey is UVEWFOHHODYAPW-SOFGYWHQSA-N. The full InChI is InChI=1S/C18H13ClF3N5O/c1-11-24-25-26-27(11)14-4-2-3-13(10-14)23-17(28)8-6-12-5-7-16(19)15(9-12)18(20,21)22/h2-10H,1H3,(H,23,28)/b8-6+.
What are the key properties of (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[3-(5-methyltetrazol-1-yl)phenyl]prop-2-enamide?
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[3-(5-methyltetrazol-1-yl)phenyl]prop-2-enamide has a molecular weight of 407.78 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[3-(5-methyltetrazol-1-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 46437289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).