N-(3,4-difluorophenyl)-3-[2-(1,4-dioxan-2-ylmethylamino)-1,1-difluoroprop-2-enyl]-4-fluorobenzamide

C21H19F5N2O3 — CID 160616112

IUPACN-(3,4-difluorophenyl)-3-[2-(1,4-dioxan-2-ylmethylamino)-1,1-difluoroprop-2-enyl]-4-fluorobenzamide
SMILESC=C(NCC1COCCO1)C(F)(F)c1cc(C(=O)Nc2ccc(F)c(F)c2)ccc1F
InChIInChI=1S/C21H19F5N2O3/c1-12(27-10-15-11-30-6-7-31-15)21(25,26)16-8-13(2-4-17(16)22)20(29)28-14-3-5-18(23)19(24)9-14/h2-5,8-9,15,27H,1,6-7,10-11H2,(H,28,29)
InChIKeyMYFVUTGBMYEKTN-UHFFFAOYSA-N
MW442.38 g/mol
LogP3.97
Rot. Bonds7

About N-(3,4-difluorophenyl)-3-[2-(1,4-dioxan-2-ylmethylamino)-1,1-difluoroprop-2-enyl]-4-fluorobenzamide

N-(3,4-difluorophenyl)-3-[2-(1,4-dioxan-2-ylmethylamino)-1,1-difluoroprop-2-enyl]-4-fluorobenzamide (PubChem CID 160616112) has the molecular formula C21H19F5N2O3 and a molecular weight of 442.38 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-3-[2-(1,4-dioxan-2-ylmethylamino)-1,1-difluoroprop-2-enyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-(3,4-difluorophenyl)-3-[2-(1,4-dioxan-2-ylmethylamino)-1,1-difluoroprop-2-enyl]-4-fluorobenzamide
PubChem CID160616112
Molecular FormulaC21H19F5N2O3
Molecular Weight442.38 g/mol
Exact Mass442.13
IUPAC NameN-(3,4-difluorophenyl)-3-[2-(1,4-dioxan-2-ylmethylamino)-1,1-difluoroprop-2-enyl]-4-fluorobenzamide
SMILESC=C(NCC1COCCO1)C(F)(F)c1cc(C(=O)Nc2ccc(F)c(F)c2)ccc1F
InChIInChI=1S/C21H19F5N2O3/c1-12(27-10-15-11-30-6-7-31-15)21(25,26)16-8-13(2-4-17(16)22)20(29)28-14-3-5-18(23)19(24)9-14/h2-5,8-9,15,27H,1,6-7,10-11H2,(H,28,29)
InChIKeyMYFVUTGBMYEKTN-UHFFFAOYSA-N
XLogP3.97
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.38
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-difluorophenyl)-3-[2-(1,4-dioxan-2-ylmethylamino)-1,1-difluoroprop-2-enyl]-4-fluorobenzamide?
The IUPAC name of N-(3,4-difluorophenyl)-3-[2-(1,4-dioxan-2-ylmethylamino)-1,1-difluoroprop-2-enyl]-4-fluorobenzamide (CID 160616112) is N-(3,4-difluorophenyl)-3-[2-(1,4-dioxan-2-ylmethylamino)-1,1-difluoroprop-2-enyl]-4-fluorobenzamide.
What is the SMILES notation for N-(3,4-difluorophenyl)-3-[2-(1,4-dioxan-2-ylmethylamino)-1,1-difluoroprop-2-enyl]-4-fluorobenzamide?
The canonical SMILES for N-(3,4-difluorophenyl)-3-[2-(1,4-dioxan-2-ylmethylamino)-1,1-difluoroprop-2-enyl]-4-fluorobenzamide is C=C(NCC1COCCO1)C(F)(F)c1cc(C(=O)Nc2ccc(F)c(F)c2)ccc1F.
What is the InChIKey of N-(3,4-difluorophenyl)-3-[2-(1,4-dioxan-2-ylmethylamino)-1,1-difluoroprop-2-enyl]-4-fluorobenzamide?
The InChIKey is MYFVUTGBMYEKTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F5N2O3/c1-12(27-10-15-11-30-6-7-31-15)21(25,26)16-8-13(2-4-17(16)22)20(29)28-14-3-5-18(23)19(24)9-14/h2-5,8-9,15,27H,1,6-7,10-11H2,(H,28,29).
What are the key properties of N-(3,4-difluorophenyl)-3-[2-(1,4-dioxan-2-ylmethylamino)-1,1-difluoroprop-2-enyl]-4-fluorobenzamide?
N-(3,4-difluorophenyl)-3-[2-(1,4-dioxan-2-ylmethylamino)-1,1-difluoroprop-2-enyl]-4-fluorobenzamide has a molecular weight of 442.38 g/mol, XLogP of 3.97, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-difluorophenyl)-3-[2-(1,4-dioxan-2-ylmethylamino)-1,1-difluoroprop-2-enyl]-4-fluorobenzamide is sourced from PubChem (CID 160616112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).