(E)-3-[2,4-bis(difluoromethoxy)phenyl]-N-[3-(1-methyltetrazol-5-yl)phenyl]prop-2-enamide

C19H15F4N5O3 — CID 41359971

IUPAC(E)-3-[2,4-bis(difluoromethoxy)phenyl]-N-[3-(1-methyltetrazol-5-yl)phenyl]prop-2-enamide
SMILESCn1nnnc1-c1cccc(NC(=O)/C=C/c2ccc(OC(F)F)cc2OC(F)F)c1
InChIInChI=1S/C19H15F4N5O3/c1-28-17(25-26-27-28)12-3-2-4-13(9-12)24-16(29)8-6-11-5-7-14(30-18(20)21)10-15(11)31-19(22)23/h2-10,18-19H,1H3,(H,24,29)/b8-6+
InChIKeyXQXONYKUUBCGKF-SOFGYWHQSA-N
MW437.35 g/mol
LogP3.73
Rot. Bonds8

About (E)-3-[2,4-bis(difluoromethoxy)phenyl]-N-[3-(1-methyltetrazol-5-yl)phenyl]prop-2-enamide

(E)-3-[2,4-bis(difluoromethoxy)phenyl]-N-[3-(1-methyltetrazol-5-yl)phenyl]prop-2-enamide (PubChem CID 41359971) has the molecular formula C19H15F4N5O3 and a molecular weight of 437.35 g/mol. Its IUPAC name is (E)-3-[2,4-bis(difluoromethoxy)phenyl]-N-[3-(1-methyltetrazol-5-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2,4-bis(difluoromethoxy)phenyl]-N-[3-(1-methyltetrazol-5-yl)phenyl]prop-2-enamide
PubChem CID41359971
Molecular FormulaC19H15F4N5O3
Molecular Weight437.35 g/mol
Exact Mass437.11
IUPAC Name(E)-3-[2,4-bis(difluoromethoxy)phenyl]-N-[3-(1-methyltetrazol-5-yl)phenyl]prop-2-enamide
SMILESCn1nnnc1-c1cccc(NC(=O)/C=C/c2ccc(OC(F)F)cc2OC(F)F)c1
InChIInChI=1S/C19H15F4N5O3/c1-28-17(25-26-27-28)12-3-2-4-13(9-12)24-16(29)8-6-11-5-7-14(30-18(20)21)10-15(11)31-19(22)23/h2-10,18-19H,1H3,(H,24,29)/b8-6+
InChIKeyXQXONYKUUBCGKF-SOFGYWHQSA-N
XLogP3.73
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.35
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[2,4-bis(difluoromethoxy)phenyl]-N-[4-(1-cyclopropyltetrazol-5-yl)phenyl]prop-2-enamide
CID 55560587
N-[3-(1-methyltetrazol-5-yl)phenyl]but-2-enamide
CID 112723851
4-(difluoromethoxy)-3-methoxy-N-[3-(1-methyltetrazol-5-yl)phenyl]benzamide
CID 41357494
4-[[(E)-3-[2,4-bis(difluoromethoxy)phenyl]prop-2-enoyl]amino]benzamide
CID 8571908
(E)-3-[2-(difluoromethoxy)phenyl]-N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]prop-2-enamide
CID 32577241
(2R)-2-amino-N-[3-(1-methyltetrazol-5-yl)phenyl]propanamide
CID 54991442
2-(4-methylphenoxy)-N-[3-(1-methyltetrazol-5-yl)phenyl]acetamide
CID 26122709
(E)-3-[2,4-bis(difluoromethoxy)phenyl]-N-(4,5-dimethoxy-2-methylphenyl)prop-2-enamide
CID 30847487
2-[(2-methylpropan-2-yl)oxy]-N-[3-(1-methyltetrazol-5-yl)phenyl]acetamide
CID 115949897
4-methoxy-N-[3-methyl-1-[3-(1-methyltetrazol-5-yl)anilino]-1-oxobutan-2-yl]benzamide
CID 46700138
(E)-3-[4-(difluoromethoxy)phenyl]-N-(3-methoxyphenyl)prop-2-enamide
CID 2654528
2-[[(E)-3-[2,4-bis(difluoromethoxy)phenyl]prop-2-enoyl]amino]propanamide
CID 134045681

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2,4-bis(difluoromethoxy)phenyl]-N-[3-(1-methyltetrazol-5-yl)phenyl]prop-2-enamide?
The IUPAC name of (E)-3-[2,4-bis(difluoromethoxy)phenyl]-N-[3-(1-methyltetrazol-5-yl)phenyl]prop-2-enamide (CID 41359971) is (E)-3-[2,4-bis(difluoromethoxy)phenyl]-N-[3-(1-methyltetrazol-5-yl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[2,4-bis(difluoromethoxy)phenyl]-N-[3-(1-methyltetrazol-5-yl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-[2,4-bis(difluoromethoxy)phenyl]-N-[3-(1-methyltetrazol-5-yl)phenyl]prop-2-enamide is Cn1nnnc1-c1cccc(NC(=O)/C=C/c2ccc(OC(F)F)cc2OC(F)F)c1.
What is the InChIKey of (E)-3-[2,4-bis(difluoromethoxy)phenyl]-N-[3-(1-methyltetrazol-5-yl)phenyl]prop-2-enamide?
The InChIKey is XQXONYKUUBCGKF-SOFGYWHQSA-N. The full InChI is InChI=1S/C19H15F4N5O3/c1-28-17(25-26-27-28)12-3-2-4-13(9-12)24-16(29)8-6-11-5-7-14(30-18(20)21)10-15(11)31-19(22)23/h2-10,18-19H,1H3,(H,24,29)/b8-6+.
What are the key properties of (E)-3-[2,4-bis(difluoromethoxy)phenyl]-N-[3-(1-methyltetrazol-5-yl)phenyl]prop-2-enamide?
(E)-3-[2,4-bis(difluoromethoxy)phenyl]-N-[3-(1-methyltetrazol-5-yl)phenyl]prop-2-enamide has a molecular weight of 437.35 g/mol, XLogP of 3.73, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2,4-bis(difluoromethoxy)phenyl]-N-[3-(1-methyltetrazol-5-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 41359971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).