(2S)-2-methyl-4-(4-phenylphthalazin-1-yl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide;hydrochloride

C27H25ClF3N5O2 — CID 67379381

IUPAC(2S)-2-methyl-4-(4-phenylphthalazin-1-yl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide;hydrochloride
SMILESC[C@H]1CN(c2nnc(-c3ccccc3)c3ccccc23)CCN1C(=O)Nc1ccc(OC(F)(F)F)cc1.Cl
InChIInChI=1S/C27H24F3N5O2.ClH/c1-18-17-34(15-16-35(18)26(36)31-20-11-13-21(14-12-20)37-27(28,29)30)25-23-10-6-5-9-22(23)24(32-33-25)19-7-3-2-4-8-19;/h2-14,18H,15-17H2,1H3,(H,31,36);1H/t18-;/m0./s1
InChIKeyUOSCTXUOVAUSFF-FERBBOLQSA-N
MW543.98 g/mol
LogP6.36
Rot. Bonds4

About (2S)-2-methyl-4-(4-phenylphthalazin-1-yl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide;hydrochloride

(2S)-2-methyl-4-(4-phenylphthalazin-1-yl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide;hydrochloride (PubChem CID 67379381) has the molecular formula C27H25ClF3N5O2 and a molecular weight of 543.98 g/mol. Its IUPAC name is (2S)-2-methyl-4-(4-phenylphthalazin-1-yl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-methyl-4-(4-phenylphthalazin-1-yl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide;hydrochloride
PubChem CID67379381
Molecular FormulaC27H25ClF3N5O2
Molecular Weight543.98 g/mol
Exact Mass543.16
IUPAC Name(2S)-2-methyl-4-(4-phenylphthalazin-1-yl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide;hydrochloride
SMILESC[C@H]1CN(c2nnc(-c3ccccc3)c3ccccc23)CCN1C(=O)Nc1ccc(OC(F)(F)F)cc1.Cl
InChIInChI=1S/C27H24F3N5O2.ClH/c1-18-17-34(15-16-35(18)26(36)31-20-11-13-21(14-12-20)37-27(28,29)30)25-23-10-6-5-9-22(23)24(32-33-25)19-7-3-2-4-8-19;/h2-14,18H,15-17H2,1H3,(H,31,36);1H/t18-;/m0./s1
InChIKeyUOSCTXUOVAUSFF-FERBBOLQSA-N
XLogP6.36
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.98
LogP ≤ 56.36
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
N-(4-chlorophenyl)-2-methyl-4-(4-phenylphthalazin-1-yl)piperazine-1-carboxamide
CID 67343692
(2S)-N-[4-(difluoromethoxy)phenyl]-4-[4-(4-fluorophenyl)phthalazin-1-yl]-2-methylpiperazine-1-carboxamide;hydrochloride
CID 67346885
N-(4-cyanophenyl)-4-[4-(4-methoxyphenyl)phthalazin-1-yl]-2-methylpiperazine-1-carboxamide
CID 77443545
(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
(2S)-4-[4-(4-aminophenyl)phthalazin-1-yl]-N-(2,4-difluorophenyl)-2-methylpiperazine-1-carboxamide
CID 89060818
N-phenyl-4-(4-phenylphthalazin-1-yl)piperazine-1-carboxamide
CID 2951839
(2S)-4-[4-(4-cyanophenyl)phthalazin-1-yl]-N-(2,4-difluorophenyl)-2-methylpiperazine-1-carboxamide
CID 67344069
(3S)-N-(4-fluorophenyl)-4-[4-(4-fluorophenyl)phthalazin-1-yl]-3-methylpiperazine-1-carboxamide;hydrochloride
CID 46198404
2-(4-fluorophenyl)-1-[(2S)-2-methyl-4-[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]piperazin-1-yl]ethanone;hydrochloride
CID 158374949
2-[4-(difluoromethoxy)phenyl]-1-[(2S)-4-[4-(4-fluorophenyl)phthalazin-1-yl]-2-methylpiperazin-1-yl]ethanone;hydrochloride
CID 157471281

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-4-(4-phenylphthalazin-1-yl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide;hydrochloride?
The IUPAC name of (2S)-2-methyl-4-(4-phenylphthalazin-1-yl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide;hydrochloride (CID 67379381) is (2S)-2-methyl-4-(4-phenylphthalazin-1-yl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide;hydrochloride.
What is the SMILES notation for (2S)-2-methyl-4-(4-phenylphthalazin-1-yl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide;hydrochloride?
The canonical SMILES for (2S)-2-methyl-4-(4-phenylphthalazin-1-yl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide;hydrochloride is C[C@H]1CN(c2nnc(-c3ccccc3)c3ccccc23)CCN1C(=O)Nc1ccc(OC(F)(F)F)cc1.Cl.
What is the InChIKey of (2S)-2-methyl-4-(4-phenylphthalazin-1-yl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide;hydrochloride?
The InChIKey is UOSCTXUOVAUSFF-FERBBOLQSA-N. The full InChI is InChI=1S/C27H24F3N5O2.ClH/c1-18-17-34(15-16-35(18)26(36)31-20-11-13-21(14-12-20)37-27(28,29)30)25-23-10-6-5-9-22(23)24(32-33-25)19-7-3-2-4-8-19;/h2-14,18H,15-17H2,1H3,(H,31,36);1H/t18-;/m0./s1.
What are the key properties of (2S)-2-methyl-4-(4-phenylphthalazin-1-yl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide;hydrochloride?
(2S)-2-methyl-4-(4-phenylphthalazin-1-yl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide;hydrochloride has a molecular weight of 543.98 g/mol, XLogP of 6.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-4-(4-phenylphthalazin-1-yl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide;hydrochloride is sourced from PubChem (CID 67379381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).