4-(difluoromethyl)-N-[(1S)-1-(6,7-difluoro-4-oxo-3H-phthalazin-1-yl)ethyl]-3,5-difluoro-N-methylbenzamide

C19H13F6N3O2 — CID 169279170

IUPAC4-(difluoromethyl)-N-[(1S)-1-(6,7-difluoro-4-oxo-3H-phthalazin-1-yl)ethyl]-3,5-difluoro-N-methylbenzamide
SMILESC[C@@H](c1n[nH]c(=O)c2cc(F)c(F)cc12)N(C)C(=O)c1cc(F)c(C(F)F)c(F)c1
InChIInChI=1S/C19H13F6N3O2/c1-7(16-9-5-11(20)12(21)6-10(9)18(29)27-26-16)28(2)19(30)8-3-13(22)15(17(24)25)14(23)4-8/h3-7,17H,1-2H3,(H,27,29)/t7-/m0/s1
InChIKeySWPICVZCPYNNDZ-ZETCQYMHSA-N
MW429.32 g/mol
LogP4.25
Rot. Bonds4

About 4-(difluoromethyl)-N-[(1S)-1-(6,7-difluoro-4-oxo-3H-phthalazin-1-yl)ethyl]-3,5-difluoro-N-methylbenzamide

4-(difluoromethyl)-N-[(1S)-1-(6,7-difluoro-4-oxo-3H-phthalazin-1-yl)ethyl]-3,5-difluoro-N-methylbenzamide (PubChem CID 169279170) has the molecular formula C19H13F6N3O2 and a molecular weight of 429.32 g/mol. Its IUPAC name is 4-(difluoromethyl)-N-[(1S)-1-(6,7-difluoro-4-oxo-3H-phthalazin-1-yl)ethyl]-3,5-difluoro-N-methylbenzamide.

Molecular Properties

Compound Name4-(difluoromethyl)-N-[(1S)-1-(6,7-difluoro-4-oxo-3H-phthalazin-1-yl)ethyl]-3,5-difluoro-N-methylbenzamide
PubChem CID169279170
Molecular FormulaC19H13F6N3O2
Molecular Weight429.32 g/mol
Exact Mass429.09
IUPAC Name4-(difluoromethyl)-N-[(1S)-1-(6,7-difluoro-4-oxo-3H-phthalazin-1-yl)ethyl]-3,5-difluoro-N-methylbenzamide
SMILESC[C@@H](c1n[nH]c(=O)c2cc(F)c(F)cc12)N(C)C(=O)c1cc(F)c(C(F)F)c(F)c1
InChIInChI=1S/C19H13F6N3O2/c1-7(16-9-5-11(20)12(21)6-10(9)18(29)27-26-16)28(2)19(30)8-3-13(22)15(17(24)25)14(23)4-8/h3-7,17H,1-2H3,(H,27,29)/t7-/m0/s1
InChIKeySWPICVZCPYNNDZ-ZETCQYMHSA-N
XLogP4.25
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.32
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethyl)-N-[(1S)-1-(6,7-difluoro-4-oxo-3H-phthalazin-1-yl)ethyl]-3,5-difluoro-N-methylbenzamide?
The IUPAC name of 4-(difluoromethyl)-N-[(1S)-1-(6,7-difluoro-4-oxo-3H-phthalazin-1-yl)ethyl]-3,5-difluoro-N-methylbenzamide (CID 169279170) is 4-(difluoromethyl)-N-[(1S)-1-(6,7-difluoro-4-oxo-3H-phthalazin-1-yl)ethyl]-3,5-difluoro-N-methylbenzamide.
What is the SMILES notation for 4-(difluoromethyl)-N-[(1S)-1-(6,7-difluoro-4-oxo-3H-phthalazin-1-yl)ethyl]-3,5-difluoro-N-methylbenzamide?
The canonical SMILES for 4-(difluoromethyl)-N-[(1S)-1-(6,7-difluoro-4-oxo-3H-phthalazin-1-yl)ethyl]-3,5-difluoro-N-methylbenzamide is C[C@@H](c1n[nH]c(=O)c2cc(F)c(F)cc12)N(C)C(=O)c1cc(F)c(C(F)F)c(F)c1.
What is the InChIKey of 4-(difluoromethyl)-N-[(1S)-1-(6,7-difluoro-4-oxo-3H-phthalazin-1-yl)ethyl]-3,5-difluoro-N-methylbenzamide?
The InChIKey is SWPICVZCPYNNDZ-ZETCQYMHSA-N. The full InChI is InChI=1S/C19H13F6N3O2/c1-7(16-9-5-11(20)12(21)6-10(9)18(29)27-26-16)28(2)19(30)8-3-13(22)15(17(24)25)14(23)4-8/h3-7,17H,1-2H3,(H,27,29)/t7-/m0/s1.
What are the key properties of 4-(difluoromethyl)-N-[(1S)-1-(6,7-difluoro-4-oxo-3H-phthalazin-1-yl)ethyl]-3,5-difluoro-N-methylbenzamide?
4-(difluoromethyl)-N-[(1S)-1-(6,7-difluoro-4-oxo-3H-phthalazin-1-yl)ethyl]-3,5-difluoro-N-methylbenzamide has a molecular weight of 429.32 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethyl)-N-[(1S)-1-(6,7-difluoro-4-oxo-3H-phthalazin-1-yl)ethyl]-3,5-difluoro-N-methylbenzamide is sourced from PubChem (CID 169279170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).