N-[(2,2-difluoro-1-phenylcyclopropyl)methyl]-3-(prop-2-enoylamino)benzamide

C20H18F2N2O2 — CID 166412242

IUPACN-[(2,2-difluoro-1-phenylcyclopropyl)methyl]-3-(prop-2-enoylamino)benzamide
SMILESC=CC(=O)Nc1cccc(C(=O)NCC2(c3ccccc3)CC2(F)F)c1
InChIInChI=1S/C20H18F2N2O2/c1-2-17(25)24-16-10-6-7-14(11-16)18(26)23-13-19(12-20(19,21)22)15-8-4-3-5-9-15/h2-11H,1,12-13H2,(H,23,26)(H,24,25)
InChIKeyUBCZMVVHENDMDG-UHFFFAOYSA-N
MW356.37 g/mol
LogP3.52
Rot. Bonds6

About N-[(2,2-difluoro-1-phenylcyclopropyl)methyl]-3-(prop-2-enoylamino)benzamide

N-[(2,2-difluoro-1-phenylcyclopropyl)methyl]-3-(prop-2-enoylamino)benzamide (PubChem CID 166412242) has the molecular formula C20H18F2N2O2 and a molecular weight of 356.37 g/mol. Its IUPAC name is N-[(2,2-difluoro-1-phenylcyclopropyl)methyl]-3-(prop-2-enoylamino)benzamide.

Molecular Properties

Compound NameN-[(2,2-difluoro-1-phenylcyclopropyl)methyl]-3-(prop-2-enoylamino)benzamide
PubChem CID166412242
Molecular FormulaC20H18F2N2O2
Molecular Weight356.37 g/mol
Exact Mass356.13
IUPAC NameN-[(2,2-difluoro-1-phenylcyclopropyl)methyl]-3-(prop-2-enoylamino)benzamide
SMILESC=CC(=O)Nc1cccc(C(=O)NCC2(c3ccccc3)CC2(F)F)c1
InChIInChI=1S/C20H18F2N2O2/c1-2-17(25)24-16-10-6-7-14(11-16)18(26)23-13-19(12-20(19,21)22)15-8-4-3-5-9-15/h2-11H,1,12-13H2,(H,23,26)(H,24,25)
InChIKeyUBCZMVVHENDMDG-UHFFFAOYSA-N
XLogP3.52
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.37
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[[(1R,6R)-7,7-difluoro-2-oxabicyclo[4.1.0]heptan-1-yl]methyl]-3-(prop-2-enoylamino)benzamide
CID 166407372
N-[(4-morpholin-4-yloxan-4-yl)methyl]-3-(prop-2-enoylamino)benzamide
CID 166407354
N-[3-(diethylcarbamoyl)phenyl]-3-(prop-2-enoylamino)benzamide
CID 141125198
N-[[6-(hydroxymethyl)-5-methyl-8-oxa-5-azaspiro[3.5]nonan-6-yl]methyl]-3-(prop-2-enoylamino)benzamide
CID 166407385
N-(4-iodophenyl)-3-(prop-2-enoylamino)benzamide
CID 166287423
N,N-diethyl-3-(prop-2-enoylamino)benzamide
CID 43616413
N-(3-oxo-4H-1,4-benzothiazin-6-yl)-3-(prop-2-enoylamino)benzamide
CID 167886727
3-(2,2-dimethylpropanoylamino)-N-[(1-phenylcyclopropyl)methyl]benzamide
CID 46532894
N-[2-hydroxy-2-(2-methylpyrazol-3-yl)ethyl]-3-(prop-2-enoylamino)benzamide
CID 166412228
N-cyclopropyl-3-(prop-2-enoylamino)-N-(2,2,2-trifluoroethyl)benzamide
CID 167874796
3-[[2-[2-(prop-2-enoylamino)phenyl]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 166420789
3-(propanoylamino)-N-prop-2-enylbenzamide
CID 47265411

Frequently Asked Questions

What is the IUPAC name of N-[(2,2-difluoro-1-phenylcyclopropyl)methyl]-3-(prop-2-enoylamino)benzamide?
The IUPAC name of N-[(2,2-difluoro-1-phenylcyclopropyl)methyl]-3-(prop-2-enoylamino)benzamide (CID 166412242) is N-[(2,2-difluoro-1-phenylcyclopropyl)methyl]-3-(prop-2-enoylamino)benzamide.
What is the SMILES notation for N-[(2,2-difluoro-1-phenylcyclopropyl)methyl]-3-(prop-2-enoylamino)benzamide?
The canonical SMILES for N-[(2,2-difluoro-1-phenylcyclopropyl)methyl]-3-(prop-2-enoylamino)benzamide is C=CC(=O)Nc1cccc(C(=O)NCC2(c3ccccc3)CC2(F)F)c1.
What is the InChIKey of N-[(2,2-difluoro-1-phenylcyclopropyl)methyl]-3-(prop-2-enoylamino)benzamide?
The InChIKey is UBCZMVVHENDMDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N2O2/c1-2-17(25)24-16-10-6-7-14(11-16)18(26)23-13-19(12-20(19,21)22)15-8-4-3-5-9-15/h2-11H,1,12-13H2,(H,23,26)(H,24,25).
What are the key properties of N-[(2,2-difluoro-1-phenylcyclopropyl)methyl]-3-(prop-2-enoylamino)benzamide?
N-[(2,2-difluoro-1-phenylcyclopropyl)methyl]-3-(prop-2-enoylamino)benzamide has a molecular weight of 356.37 g/mol, XLogP of 3.52, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,2-difluoro-1-phenylcyclopropyl)methyl]-3-(prop-2-enoylamino)benzamide is sourced from PubChem (CID 166412242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).