N-[2-[[(2,2-difluorocyclopropanecarbonyl)amino]carbamoyl]phenyl]prop-2-enamide

C14H13F2N3O3 — CID 166420589

IUPACN-[2-[[(2,2-difluorocyclopropanecarbonyl)amino]carbamoyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccccc1C(=O)NNC(=O)C1CC1(F)F
InChIInChI=1S/C14H13F2N3O3/c1-2-11(20)17-10-6-4-3-5-8(10)12(21)18-19-13(22)9-7-14(9,15)16/h2-6,9H,1,7H2,(H,17,20)(H,18,21)(H,19,22)
InChIKeyAUDLAAAMQNZEDD-UHFFFAOYSA-N
MW309.27 g/mol
LogP1.23
Rot. Bonds4

About N-[2-[[(2,2-difluorocyclopropanecarbonyl)amino]carbamoyl]phenyl]prop-2-enamide

N-[2-[[(2,2-difluorocyclopropanecarbonyl)amino]carbamoyl]phenyl]prop-2-enamide (PubChem CID 166420589) has the molecular formula C14H13F2N3O3 and a molecular weight of 309.27 g/mol. Its IUPAC name is N-[2-[[(2,2-difluorocyclopropanecarbonyl)amino]carbamoyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[[(2,2-difluorocyclopropanecarbonyl)amino]carbamoyl]phenyl]prop-2-enamide
PubChem CID166420589
Molecular FormulaC14H13F2N3O3
Molecular Weight309.27 g/mol
Exact Mass309.09
IUPAC NameN-[2-[[(2,2-difluorocyclopropanecarbonyl)amino]carbamoyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccccc1C(=O)NNC(=O)C1CC1(F)F
InChIInChI=1S/C14H13F2N3O3/c1-2-11(20)17-10-6-4-3-5-8(10)12(21)18-19-13(22)9-7-14(9,15)16/h2-6,9H,1,7H2,(H,17,20)(H,18,21)(H,19,22)
InChIKeyAUDLAAAMQNZEDD-UHFFFAOYSA-N
XLogP1.23
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.27
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[(2,2-difluorocyclopropanecarbonyl)amino]carbamoyl]phenyl]prop-2-enamide?
The IUPAC name of N-[2-[[(2,2-difluorocyclopropanecarbonyl)amino]carbamoyl]phenyl]prop-2-enamide (CID 166420589) is N-[2-[[(2,2-difluorocyclopropanecarbonyl)amino]carbamoyl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[2-[[(2,2-difluorocyclopropanecarbonyl)amino]carbamoyl]phenyl]prop-2-enamide?
The canonical SMILES for N-[2-[[(2,2-difluorocyclopropanecarbonyl)amino]carbamoyl]phenyl]prop-2-enamide is C=CC(=O)Nc1ccccc1C(=O)NNC(=O)C1CC1(F)F.
What is the InChIKey of N-[2-[[(2,2-difluorocyclopropanecarbonyl)amino]carbamoyl]phenyl]prop-2-enamide?
The InChIKey is AUDLAAAMQNZEDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F2N3O3/c1-2-11(20)17-10-6-4-3-5-8(10)12(21)18-19-13(22)9-7-14(9,15)16/h2-6,9H,1,7H2,(H,17,20)(H,18,21)(H,19,22).
What are the key properties of N-[2-[[(2,2-difluorocyclopropanecarbonyl)amino]carbamoyl]phenyl]prop-2-enamide?
N-[2-[[(2,2-difluorocyclopropanecarbonyl)amino]carbamoyl]phenyl]prop-2-enamide has a molecular weight of 309.27 g/mol, XLogP of 1.23, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(2,2-difluorocyclopropanecarbonyl)amino]carbamoyl]phenyl]prop-2-enamide is sourced from PubChem (CID 166420589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).