N-(2,2-difluoroethyl)-4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazine-1-carboxamide

C23H22F3N5O3 — CID 167917818

IUPACN-(2,2-difluoroethyl)-4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazine-1-carboxamide
SMILESO=C(NCC(F)F)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1
InChIInChI=1S/C23H22F3N5O3/c24-18-6-5-14(12-19-15-3-1-2-4-16(15)21(32)29-28-19)11-17(18)22(33)30-7-9-31(10-8-30)23(34)27-13-20(25)26/h1-6,11,20H,7-10,12-13H2,(H,27,34)(H,29,32)
InChIKeyXFBYHXRPBKUQRV-UHFFFAOYSA-N
MW473.46 g/mol
LogP2.39
Rot. Bonds5

About N-(2,2-difluoroethyl)-4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazine-1-carboxamide

N-(2,2-difluoroethyl)-4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazine-1-carboxamide (PubChem CID 167917818) has the molecular formula C23H22F3N5O3 and a molecular weight of 473.46 g/mol. Its IUPAC name is N-(2,2-difluoroethyl)-4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(2,2-difluoroethyl)-4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazine-1-carboxamide
PubChem CID167917818
Molecular FormulaC23H22F3N5O3
Molecular Weight473.46 g/mol
Exact Mass473.17
IUPAC NameN-(2,2-difluoroethyl)-4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazine-1-carboxamide
SMILESO=C(NCC(F)F)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1
InChIInChI=1S/C23H22F3N5O3/c24-18-6-5-14(12-19-15-3-1-2-4-16(15)21(32)29-28-19)11-17(18)22(33)30-7-9-31(10-8-30)23(34)27-13-20(25)26/h1-6,11,20H,7-10,12-13H2,(H,27,34)(H,29,32)
InChIKeyXFBYHXRPBKUQRV-UHFFFAOYSA-N
XLogP2.39
TPSA98.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.46
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoroethyl)-4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazine-1-carboxamide?
The IUPAC name of N-(2,2-difluoroethyl)-4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazine-1-carboxamide (CID 167917818) is N-(2,2-difluoroethyl)-4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazine-1-carboxamide.
What is the SMILES notation for N-(2,2-difluoroethyl)-4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazine-1-carboxamide?
The canonical SMILES for N-(2,2-difluoroethyl)-4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazine-1-carboxamide is O=C(NCC(F)F)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1.
What is the InChIKey of N-(2,2-difluoroethyl)-4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazine-1-carboxamide?
The InChIKey is XFBYHXRPBKUQRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N5O3/c24-18-6-5-14(12-19-15-3-1-2-4-16(15)21(32)29-28-19)11-17(18)22(33)30-7-9-31(10-8-30)23(34)27-13-20(25)26/h1-6,11,20H,7-10,12-13H2,(H,27,34)(H,29,32).
What are the key properties of N-(2,2-difluoroethyl)-4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazine-1-carboxamide?
N-(2,2-difluoroethyl)-4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazine-1-carboxamide has a molecular weight of 473.46 g/mol, XLogP of 2.39, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoroethyl)-4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazine-1-carboxamide is sourced from PubChem (CID 167917818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).