(2S)-N-[3-(difluoromethoxy)-4-methoxyphenyl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide

C20H20F2N2O4 — CID 38084227

IUPAC(2S)-N-[3-(difluoromethoxy)-4-methoxyphenyl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
SMILESCOc1ccc(NC(=O)[C@H](C)NC(=O)/C=C/c2ccccc2)cc1OC(F)F
InChIInChI=1S/C20H20F2N2O4/c1-13(23-18(25)11-8-14-6-4-3-5-7-14)19(26)24-15-9-10-16(27-2)17(12-15)28-20(21)22/h3-13,20H,1-2H3,(H,23,25)(H,24,26)/b11-8+/t13-/m0/s1
InChIKeyHADWYGOVWQZCKP-YKWSONSWSA-N
MW390.39 g/mol
LogP3.45
Rot. Bonds8

About (2S)-N-[3-(difluoromethoxy)-4-methoxyphenyl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide

(2S)-N-[3-(difluoromethoxy)-4-methoxyphenyl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide (PubChem CID 38084227) has the molecular formula C20H20F2N2O4 and a molecular weight of 390.39 g/mol. Its IUPAC name is (2S)-N-[3-(difluoromethoxy)-4-methoxyphenyl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide.

Molecular Properties

Compound Name(2S)-N-[3-(difluoromethoxy)-4-methoxyphenyl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
PubChem CID38084227
Molecular FormulaC20H20F2N2O4
Molecular Weight390.39 g/mol
Exact Mass390.14
IUPAC Name(2S)-N-[3-(difluoromethoxy)-4-methoxyphenyl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
SMILESCOc1ccc(NC(=O)[C@H](C)NC(=O)/C=C/c2ccccc2)cc1OC(F)F
InChIInChI=1S/C20H20F2N2O4/c1-13(23-18(25)11-8-14-6-4-3-5-7-14)19(26)24-15-9-10-16(27-2)17(12-15)28-20(21)22/h3-13,20H,1-2H3,(H,23,25)(H,24,26)/b11-8+/t13-/m0/s1
InChIKeyHADWYGOVWQZCKP-YKWSONSWSA-N
XLogP3.45
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.39
LogP ≤ 53.45
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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Related Compounds

N-[3-(difluoromethoxy)-4-methoxyphenyl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
CID 42941670
N-(3,4-dipropoxyphenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
CID 55350434
N-(4-methoxyphenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
CID 51161656
2-[3-(difluoromethoxy)-4-methoxyanilino]-N-phenylpropanamide
CID 24652292
N-(4-acetamidophenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
CID 51160433
methyl 4-[[(2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]benzoate
CID 9068812
(E)-N-[3-(difluoromethoxy)-4-methoxyphenyl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide
CID 46530562
(E)-N-[3-(difluoromethoxy)-4-methoxyphenyl]-3-[2-(trifluoromethoxy)phenyl]prop-2-enamide
CID 55615883
N-butan-2-yl-2-[[(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]amino]propanamide
CID 47082648
N-methyl-2-(3-phenylprop-2-enoylamino)propanamide
CID 75266241
N-(3-chlorophenyl)-2-[3-(difluoromethoxy)-4-methoxyanilino]propanamide
CID 24652282
2-[3-(difluoromethoxy)-4-methoxyanilino]-N-(4-methoxyphenyl)propanamide
CID 134039312

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[3-(difluoromethoxy)-4-methoxyphenyl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide?
The IUPAC name of (2S)-N-[3-(difluoromethoxy)-4-methoxyphenyl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide (CID 38084227) is (2S)-N-[3-(difluoromethoxy)-4-methoxyphenyl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide.
What is the SMILES notation for (2S)-N-[3-(difluoromethoxy)-4-methoxyphenyl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide?
The canonical SMILES for (2S)-N-[3-(difluoromethoxy)-4-methoxyphenyl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide is COc1ccc(NC(=O)[C@H](C)NC(=O)/C=C/c2ccccc2)cc1OC(F)F.
What is the InChIKey of (2S)-N-[3-(difluoromethoxy)-4-methoxyphenyl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide?
The InChIKey is HADWYGOVWQZCKP-YKWSONSWSA-N. The full InChI is InChI=1S/C20H20F2N2O4/c1-13(23-18(25)11-8-14-6-4-3-5-7-14)19(26)24-15-9-10-16(27-2)17(12-15)28-20(21)22/h3-13,20H,1-2H3,(H,23,25)(H,24,26)/b11-8+/t13-/m0/s1.
What are the key properties of (2S)-N-[3-(difluoromethoxy)-4-methoxyphenyl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide?
(2S)-N-[3-(difluoromethoxy)-4-methoxyphenyl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide has a molecular weight of 390.39 g/mol, XLogP of 3.45, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[3-(difluoromethoxy)-4-methoxyphenyl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide is sourced from PubChem (CID 38084227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).