2-chloro-5-[3-(difluoromethyl)-4-methyl-2,6-dioxopyrimidin-1-yl]-4-fluoro-N-prop-2-enylbenzamide

C16H13ClF3N3O3 — CID 19832673

IUPAC2-chloro-5-[3-(difluoromethyl)-4-methyl-2,6-dioxopyrimidin-1-yl]-4-fluoro-N-prop-2-enylbenzamide
SMILESC=CCNC(=O)c1cc(-n2c(=O)cc(C)n(C(F)F)c2=O)c(F)cc1Cl
InChIInChI=1S/C16H13ClF3N3O3/c1-3-4-21-14(25)9-6-12(11(18)7-10(9)17)23-13(24)5-8(2)22(15(19)20)16(23)26/h3,5-7,15H,1,4H2,2H3,(H,21,25)
InChIKeyGAOLEKSUTCPXJI-UHFFFAOYSA-N
MW387.75 g/mol
LogP2.41
Rot. Bonds5

About 2-chloro-5-[3-(difluoromethyl)-4-methyl-2,6-dioxopyrimidin-1-yl]-4-fluoro-N-prop-2-enylbenzamide

2-chloro-5-[3-(difluoromethyl)-4-methyl-2,6-dioxopyrimidin-1-yl]-4-fluoro-N-prop-2-enylbenzamide (PubChem CID 19832673) has the molecular formula C16H13ClF3N3O3 and a molecular weight of 387.75 g/mol. Its IUPAC name is 2-chloro-5-[3-(difluoromethyl)-4-methyl-2,6-dioxopyrimidin-1-yl]-4-fluoro-N-prop-2-enylbenzamide.

Molecular Properties

Compound Name2-chloro-5-[3-(difluoromethyl)-4-methyl-2,6-dioxopyrimidin-1-yl]-4-fluoro-N-prop-2-enylbenzamide
PubChem CID19832673
Molecular FormulaC16H13ClF3N3O3
Molecular Weight387.75 g/mol
Exact Mass387.06
IUPAC Name2-chloro-5-[3-(difluoromethyl)-4-methyl-2,6-dioxopyrimidin-1-yl]-4-fluoro-N-prop-2-enylbenzamide
SMILESC=CCNC(=O)c1cc(-n2c(=O)cc(C)n(C(F)F)c2=O)c(F)cc1Cl
InChIInChI=1S/C16H13ClF3N3O3/c1-3-4-21-14(25)9-6-12(11(18)7-10(9)17)23-13(24)5-8(2)22(15(19)20)16(23)26/h3,5-7,15H,1,4H2,2H3,(H,21,25)
InChIKeyGAOLEKSUTCPXJI-UHFFFAOYSA-N
XLogP2.41
TPSA73.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.75
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[3-(difluoromethyl)-4-methyl-2,6-dioxopyrimidin-1-yl]-4-fluoro-N-prop-2-enylbenzamide?
The IUPAC name of 2-chloro-5-[3-(difluoromethyl)-4-methyl-2,6-dioxopyrimidin-1-yl]-4-fluoro-N-prop-2-enylbenzamide (CID 19832673) is 2-chloro-5-[3-(difluoromethyl)-4-methyl-2,6-dioxopyrimidin-1-yl]-4-fluoro-N-prop-2-enylbenzamide.
What is the SMILES notation for 2-chloro-5-[3-(difluoromethyl)-4-methyl-2,6-dioxopyrimidin-1-yl]-4-fluoro-N-prop-2-enylbenzamide?
The canonical SMILES for 2-chloro-5-[3-(difluoromethyl)-4-methyl-2,6-dioxopyrimidin-1-yl]-4-fluoro-N-prop-2-enylbenzamide is C=CCNC(=O)c1cc(-n2c(=O)cc(C)n(C(F)F)c2=O)c(F)cc1Cl.
What is the InChIKey of 2-chloro-5-[3-(difluoromethyl)-4-methyl-2,6-dioxopyrimidin-1-yl]-4-fluoro-N-prop-2-enylbenzamide?
The InChIKey is GAOLEKSUTCPXJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClF3N3O3/c1-3-4-21-14(25)9-6-12(11(18)7-10(9)17)23-13(24)5-8(2)22(15(19)20)16(23)26/h3,5-7,15H,1,4H2,2H3,(H,21,25).
What are the key properties of 2-chloro-5-[3-(difluoromethyl)-4-methyl-2,6-dioxopyrimidin-1-yl]-4-fluoro-N-prop-2-enylbenzamide?
2-chloro-5-[3-(difluoromethyl)-4-methyl-2,6-dioxopyrimidin-1-yl]-4-fluoro-N-prop-2-enylbenzamide has a molecular weight of 387.75 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[3-(difluoromethyl)-4-methyl-2,6-dioxopyrimidin-1-yl]-4-fluoro-N-prop-2-enylbenzamide is sourced from PubChem (CID 19832673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).