(Z)-N-benzhydryl-2-cyano-3-(2,5-difluoroanilino)prop-2-enamide

C23H17F2N3O — CID 108840562

IUPAC(Z)-N-benzhydryl-2-cyano-3-(2,5-difluoroanilino)prop-2-enamide
SMILESN#C/C(=C/Nc1cc(F)ccc1F)C(=O)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H17F2N3O/c24-19-11-12-20(25)21(13-19)27-15-18(14-26)23(29)28-22(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-13,15,22,27H,(H,28,29)/b18-15-
InChIKeyPAPANLYWXBAUMZ-SDXDJHTJSA-N
MW389.41 g/mol
LogP4.69
Rot. Bonds6

About (Z)-N-benzhydryl-2-cyano-3-(2,5-difluoroanilino)prop-2-enamide

(Z)-N-benzhydryl-2-cyano-3-(2,5-difluoroanilino)prop-2-enamide (PubChem CID 108840562) has the molecular formula C23H17F2N3O and a molecular weight of 389.41 g/mol. Its IUPAC name is (Z)-N-benzhydryl-2-cyano-3-(2,5-difluoroanilino)prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-benzhydryl-2-cyano-3-(2,5-difluoroanilino)prop-2-enamide
PubChem CID108840562
Molecular FormulaC23H17F2N3O
Molecular Weight389.41 g/mol
Exact Mass389.13
IUPAC Name(Z)-N-benzhydryl-2-cyano-3-(2,5-difluoroanilino)prop-2-enamide
SMILESN#C/C(=C/Nc1cc(F)ccc1F)C(=O)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H17F2N3O/c24-19-11-12-20(25)21(13-19)27-15-18(14-26)23(29)28-22(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-13,15,22,27H,(H,28,29)/b18-15-
InChIKeyPAPANLYWXBAUMZ-SDXDJHTJSA-N
XLogP4.69
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-N-benzhydryl-2-cyano-3-(4-propan-2-ylanilino)prop-2-enamide
CID 108840258
(Z)-N-benzhydryl-2-cyano-3-(2-ethylanilino)prop-2-enamide
CID 108840489
(Z)-N-benzhydryl-2-cyano-3-(naphthalen-1-ylamino)prop-2-enamide
CID 108840461
(Z)-N-(3-chlorophenyl)-2-cyano-3-(2,5-difluoroanilino)prop-2-enamide
CID 108860591
[4-[[(Z)-3-(benzhydrylamino)-2-cyano-3-oxoprop-1-enyl]amino]phenyl] thiocyanate
CID 108840458
(Z)-2-cyano-3-(2,5-difluorophenyl)-N-(1-phenylethyl)prop-2-enamide
CID 132760367
(Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-(2,5-difluoroanilino)prop-2-enamide
CID 108839816
(Z)-N-benzyl-2-cyano-3-(2,5-difluoroanilino)-N-propan-2-ylprop-2-enamide
CID 108830150
2-[[(Z)-2-cyano-3-(2,4-difluoroanilino)prop-2-enoyl]amino]propanoic acid
CID 108844982
(Z)-N-benzhydryl-2-cyano-3-(3,4-diethoxyanilino)prop-2-enamide
CID 108840387
(Z)-N-benzhydryl-2-cyano-3-(2-phenylethylamino)prop-2-enamide
CID 108840297
2-[[(Z)-2-cyano-3-(2,4-difluoroanilino)prop-2-enoyl]amino]-3-methylbutanoic acid
CID 108845728

Frequently Asked Questions

What is the IUPAC name of (Z)-N-benzhydryl-2-cyano-3-(2,5-difluoroanilino)prop-2-enamide?
The IUPAC name of (Z)-N-benzhydryl-2-cyano-3-(2,5-difluoroanilino)prop-2-enamide (CID 108840562) is (Z)-N-benzhydryl-2-cyano-3-(2,5-difluoroanilino)prop-2-enamide.
What is the SMILES notation for (Z)-N-benzhydryl-2-cyano-3-(2,5-difluoroanilino)prop-2-enamide?
The canonical SMILES for (Z)-N-benzhydryl-2-cyano-3-(2,5-difluoroanilino)prop-2-enamide is N#C/C(=C/Nc1cc(F)ccc1F)C(=O)NC(c1ccccc1)c1ccccc1.
What is the InChIKey of (Z)-N-benzhydryl-2-cyano-3-(2,5-difluoroanilino)prop-2-enamide?
The InChIKey is PAPANLYWXBAUMZ-SDXDJHTJSA-N. The full InChI is InChI=1S/C23H17F2N3O/c24-19-11-12-20(25)21(13-19)27-15-18(14-26)23(29)28-22(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-13,15,22,27H,(H,28,29)/b18-15-.
What are the key properties of (Z)-N-benzhydryl-2-cyano-3-(2,5-difluoroanilino)prop-2-enamide?
(Z)-N-benzhydryl-2-cyano-3-(2,5-difluoroanilino)prop-2-enamide has a molecular weight of 389.41 g/mol, XLogP of 4.69, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-benzhydryl-2-cyano-3-(2,5-difluoroanilino)prop-2-enamide is sourced from PubChem (CID 108840562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).