(2S)-N-[4-(difluoromethoxy)phenyl]-4-[4-(4-fluorophenyl)phthalazin-1-yl]-2-methylpiperazine-1-carboxamide;hydrochloride

C27H25ClF3N5O2 — CID 67346885

IUPAC(2S)-N-[4-(difluoromethoxy)phenyl]-4-[4-(4-fluorophenyl)phthalazin-1-yl]-2-methylpiperazine-1-carboxamide;hydrochloride
SMILESC[C@H]1CN(c2nnc(-c3ccc(F)cc3)c3ccccc23)CCN1C(=O)Nc1ccc(OC(F)F)cc1.Cl
InChIInChI=1S/C27H24F3N5O2.ClH/c1-17-16-34(14-15-35(17)27(36)31-20-10-12-21(13-11-20)37-26(29)30)25-23-5-3-2-4-22(23)24(32-33-25)18-6-8-19(28)9-7-18;/h2-13,17,26H,14-16H2,1H3,(H,31,36);1H/t17-;/m0./s1
InChIKeyXDKVCSJLARHJNB-LMOVPXPDSA-N
MW543.98 g/mol
LogP6.20
Rot. Bonds5

About (2S)-N-[4-(difluoromethoxy)phenyl]-4-[4-(4-fluorophenyl)phthalazin-1-yl]-2-methylpiperazine-1-carboxamide;hydrochloride

(2S)-N-[4-(difluoromethoxy)phenyl]-4-[4-(4-fluorophenyl)phthalazin-1-yl]-2-methylpiperazine-1-carboxamide;hydrochloride (PubChem CID 67346885) has the molecular formula C27H25ClF3N5O2 and a molecular weight of 543.98 g/mol. Its IUPAC name is (2S)-N-[4-(difluoromethoxy)phenyl]-4-[4-(4-fluorophenyl)phthalazin-1-yl]-2-methylpiperazine-1-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S)-N-[4-(difluoromethoxy)phenyl]-4-[4-(4-fluorophenyl)phthalazin-1-yl]-2-methylpiperazine-1-carboxamide;hydrochloride
PubChem CID67346885
Molecular FormulaC27H25ClF3N5O2
Molecular Weight543.98 g/mol
Exact Mass543.16
IUPAC Name(2S)-N-[4-(difluoromethoxy)phenyl]-4-[4-(4-fluorophenyl)phthalazin-1-yl]-2-methylpiperazine-1-carboxamide;hydrochloride
SMILESC[C@H]1CN(c2nnc(-c3ccc(F)cc3)c3ccccc23)CCN1C(=O)Nc1ccc(OC(F)F)cc1.Cl
InChIInChI=1S/C27H24F3N5O2.ClH/c1-17-16-34(14-15-35(17)27(36)31-20-10-12-21(13-11-20)37-26(29)30)25-23-5-3-2-4-22(23)24(32-33-25)18-6-8-19(28)9-7-18;/h2-13,17,26H,14-16H2,1H3,(H,31,36);1H/t17-;/m0./s1
InChIKeyXDKVCSJLARHJNB-LMOVPXPDSA-N
XLogP6.20
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.98
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-(4-fluorophenyl)-2-methyl-4-(4-phenylphthalazin-1-yl)piperazine-1-carboxamide;hydrochloride
CID 67344704
2-[4-(difluoromethoxy)phenyl]-1-[(2S)-4-[4-(4-fluorophenyl)phthalazin-1-yl]-2-methylpiperazin-1-yl]ethanone;hydrochloride
CID 157471281
(2S)-2-methyl-4-(4-phenylphthalazin-1-yl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide;hydrochloride
CID 67379381
N-(4-cyanophenyl)-4-[4-(4-methoxyphenyl)phthalazin-1-yl]-2-methylpiperazine-1-carboxamide
CID 77443545
N-(4-chlorophenyl)-2-methyl-4-(4-phenylphthalazin-1-yl)piperazine-1-carboxamide
CID 67343692
(2S)-N-(3-chloro-4-fluorophenyl)-2-methyl-4-(4-phenylphthalazin-1-yl)piperazine-1-carboxamide
CID 67344381
(2S)-N-(4-chlorophenyl)-4-[4-(4-cyanophenyl)phthalazin-1-yl]-2-methylpiperazine-1-carboxamide
CID 58379041
(3S)-N-(4-fluorophenyl)-4-[4-(4-fluorophenyl)phthalazin-1-yl]-3-methylpiperazine-1-carboxamide;hydrochloride
CID 46198404
(2S)-4-[4-(4-aminophenyl)phthalazin-1-yl]-N-(2,4-difluorophenyl)-2-methylpiperazine-1-carboxamide
CID 89060818
(2S)-4-[4-(4-cyanophenyl)phthalazin-1-yl]-N-(2,4-difluorophenyl)-2-methylpiperazine-1-carboxamide
CID 67344069
(2S,6R)-N-(4-cyanophenyl)-4-[4-(4-fluorophenyl)phthalazin-1-yl]-2,6-dimethylpiperazine-1-carboxamide
CID 58379072
2-(2,4-difluorophenyl)-1-[(2R)-4-[4-(4-fluorophenyl)phthalazin-1-yl]-2-methylpiperazin-1-yl]ethanone
CID 58379056

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-(difluoromethoxy)phenyl]-4-[4-(4-fluorophenyl)phthalazin-1-yl]-2-methylpiperazine-1-carboxamide;hydrochloride?
The IUPAC name of (2S)-N-[4-(difluoromethoxy)phenyl]-4-[4-(4-fluorophenyl)phthalazin-1-yl]-2-methylpiperazine-1-carboxamide;hydrochloride (CID 67346885) is (2S)-N-[4-(difluoromethoxy)phenyl]-4-[4-(4-fluorophenyl)phthalazin-1-yl]-2-methylpiperazine-1-carboxamide;hydrochloride.
What is the SMILES notation for (2S)-N-[4-(difluoromethoxy)phenyl]-4-[4-(4-fluorophenyl)phthalazin-1-yl]-2-methylpiperazine-1-carboxamide;hydrochloride?
The canonical SMILES for (2S)-N-[4-(difluoromethoxy)phenyl]-4-[4-(4-fluorophenyl)phthalazin-1-yl]-2-methylpiperazine-1-carboxamide;hydrochloride is C[C@H]1CN(c2nnc(-c3ccc(F)cc3)c3ccccc23)CCN1C(=O)Nc1ccc(OC(F)F)cc1.Cl.
What is the InChIKey of (2S)-N-[4-(difluoromethoxy)phenyl]-4-[4-(4-fluorophenyl)phthalazin-1-yl]-2-methylpiperazine-1-carboxamide;hydrochloride?
The InChIKey is XDKVCSJLARHJNB-LMOVPXPDSA-N. The full InChI is InChI=1S/C27H24F3N5O2.ClH/c1-17-16-34(14-15-35(17)27(36)31-20-10-12-21(13-11-20)37-26(29)30)25-23-5-3-2-4-22(23)24(32-33-25)18-6-8-19(28)9-7-18;/h2-13,17,26H,14-16H2,1H3,(H,31,36);1H/t17-;/m0./s1.
What are the key properties of (2S)-N-[4-(difluoromethoxy)phenyl]-4-[4-(4-fluorophenyl)phthalazin-1-yl]-2-methylpiperazine-1-carboxamide;hydrochloride?
(2S)-N-[4-(difluoromethoxy)phenyl]-4-[4-(4-fluorophenyl)phthalazin-1-yl]-2-methylpiperazine-1-carboxamide;hydrochloride has a molecular weight of 543.98 g/mol, XLogP of 6.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-(difluoromethoxy)phenyl]-4-[4-(4-fluorophenyl)phthalazin-1-yl]-2-methylpiperazine-1-carboxamide;hydrochloride is sourced from PubChem (CID 67346885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).