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

C21H17F4N5O3 — CID 55560587

IUPAC(E)-3-[2,4-bis(difluoromethoxy)phenyl]-N-[4-(1-cyclopropyltetrazol-5-yl)phenyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(OC(F)F)cc1OC(F)F)Nc1ccc(-c2nnnn2C2CC2)cc1
InChIInChI=1S/C21H17F4N5O3/c22-20(23)32-16-9-3-12(17(11-16)33-21(24)25)4-10-18(31)26-14-5-1-13(2-6-14)19-27-28-29-30(19)15-7-8-15/h1-6,9-11,15,20-21H,7-8H2,(H,26,31)/b10-4+
InChIKeyYZRDDMOEWJCODE-ONNFQVAWSA-N
MW463.39 g/mol
LogP4.53
Rot. Bonds9

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

(E)-3-[2,4-bis(difluoromethoxy)phenyl]-N-[4-(1-cyclopropyltetrazol-5-yl)phenyl]prop-2-enamide (PubChem CID 55560587) has the molecular formula C21H17F4N5O3 and a molecular weight of 463.39 g/mol. Its IUPAC name is (E)-3-[2,4-bis(difluoromethoxy)phenyl]-N-[4-(1-cyclopropyltetrazol-5-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2,4-bis(difluoromethoxy)phenyl]-N-[4-(1-cyclopropyltetrazol-5-yl)phenyl]prop-2-enamide
PubChem CID55560587
Molecular FormulaC21H17F4N5O3
Molecular Weight463.39 g/mol
Exact Mass463.13
IUPAC Name(E)-3-[2,4-bis(difluoromethoxy)phenyl]-N-[4-(1-cyclopropyltetrazol-5-yl)phenyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(OC(F)F)cc1OC(F)F)Nc1ccc(-c2nnnn2C2CC2)cc1
InChIInChI=1S/C21H17F4N5O3/c22-20(23)32-16-9-3-12(17(11-16)33-21(24)25)4-10-18(31)26-14-5-1-13(2-6-14)19-27-28-29-30(19)15-7-8-15/h1-6,9-11,15,20-21H,7-8H2,(H,26,31)/b10-4+
InChIKeyYZRDDMOEWJCODE-ONNFQVAWSA-N
XLogP4.53
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.39
LogP ≤ 54.53
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

2-[4-(1-cyclopropyltetrazol-5-yl)anilino]-N-[4-(difluoromethoxy)phenyl]acetamide
CID 37228950
(E)-3-[2,4-bis(difluoromethoxy)phenyl]-N-[3-(1-methyltetrazol-5-yl)phenyl]prop-2-enamide
CID 41359971
4-[[(E)-3-[2,4-bis(difluoromethoxy)phenyl]prop-2-enoyl]amino]benzamide
CID 8571908
(E)-N-[4-(1-cyclopropyltetrazol-5-yl)phenyl]but-2-enamide
CID 112725246
N-cyclopropyl-4-[(E)-3-[4-(1-cyclopropyltetrazol-5-yl)anilino]-3-oxoprop-1-enyl]benzamide
CID 46423867
tert-butyl N-[4-(1-cyclopropyltetrazol-5-yl)phenyl]carbamate
CID 65142786
4-bromo-N-[4-(1-cyclopropyltetrazol-5-yl)phenyl]-3,5-dimethoxybenzamide
CID 30702128
N-[4-(1-cyclopropyltetrazol-5-yl)phenyl]-2-propan-2-yloxybenzamide
CID 86893928
(E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]prop-2-enamide
CID 24590742
N-[4-(1-cyclopropyltetrazol-5-yl)phenyl]propanamide
CID 60724572
N-[4-(1-piperidin-4-yltetrazol-5-yl)phenyl]acetamide
CID 84759253
(E)-3-[2,4-bis(difluoromethoxy)phenyl]-N-[6-(2-methoxyethoxy)-3-pyridinyl]prop-2-enamide
CID 55635307

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2,4-bis(difluoromethoxy)phenyl]-N-[4-(1-cyclopropyltetrazol-5-yl)phenyl]prop-2-enamide?
The IUPAC name of (E)-3-[2,4-bis(difluoromethoxy)phenyl]-N-[4-(1-cyclopropyltetrazol-5-yl)phenyl]prop-2-enamide (CID 55560587) is (E)-3-[2,4-bis(difluoromethoxy)phenyl]-N-[4-(1-cyclopropyltetrazol-5-yl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[2,4-bis(difluoromethoxy)phenyl]-N-[4-(1-cyclopropyltetrazol-5-yl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-[2,4-bis(difluoromethoxy)phenyl]-N-[4-(1-cyclopropyltetrazol-5-yl)phenyl]prop-2-enamide is O=C(/C=C/c1ccc(OC(F)F)cc1OC(F)F)Nc1ccc(-c2nnnn2C2CC2)cc1.
What is the InChIKey of (E)-3-[2,4-bis(difluoromethoxy)phenyl]-N-[4-(1-cyclopropyltetrazol-5-yl)phenyl]prop-2-enamide?
The InChIKey is YZRDDMOEWJCODE-ONNFQVAWSA-N. The full InChI is InChI=1S/C21H17F4N5O3/c22-20(23)32-16-9-3-12(17(11-16)33-21(24)25)4-10-18(31)26-14-5-1-13(2-6-14)19-27-28-29-30(19)15-7-8-15/h1-6,9-11,15,20-21H,7-8H2,(H,26,31)/b10-4+.
What are the key properties of (E)-3-[2,4-bis(difluoromethoxy)phenyl]-N-[4-(1-cyclopropyltetrazol-5-yl)phenyl]prop-2-enamide?
(E)-3-[2,4-bis(difluoromethoxy)phenyl]-N-[4-(1-cyclopropyltetrazol-5-yl)phenyl]prop-2-enamide has a molecular weight of 463.39 g/mol, XLogP of 4.53, 9 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-[4-(1-cyclopropyltetrazol-5-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 55560587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).