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

C27H24ClF4N5O2 — CID 67342509

IUPAC(2S)-4-[4-(4-fluorophenyl)phthalazin-1-yl]-2-methyl-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide;hydrochloride
SMILESC[C@H]1CN(c2nnc(-c3ccc(F)cc3)c3ccccc23)CCN1C(=O)Nc1ccc(OC(F)(F)F)cc1.Cl
InChIInChI=1S/C27H23F4N5O2.ClH/c1-17-16-35(14-15-36(17)26(37)32-20-10-12-21(13-11-20)38-27(29,30)31)25-23-5-3-2-4-22(23)24(33-34-25)18-6-8-19(28)9-7-18;/h2-13,17H,14-16H2,1H3,(H,32,37);1H/t17-;/m0./s1
InChIKeyOYNYZYALXYMGCP-LMOVPXPDSA-N
MW561.97 g/mol
LogP6.50
Rot. Bonds4

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

(2S)-4-[4-(4-fluorophenyl)phthalazin-1-yl]-2-methyl-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide;hydrochloride (PubChem CID 67342509) has the molecular formula C27H24ClF4N5O2 and a molecular weight of 561.97 g/mol. Its IUPAC name is (2S)-4-[4-(4-fluorophenyl)phthalazin-1-yl]-2-methyl-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S)-4-[4-(4-fluorophenyl)phthalazin-1-yl]-2-methyl-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide;hydrochloride
PubChem CID67342509
Molecular FormulaC27H24ClF4N5O2
Molecular Weight561.97 g/mol
Exact Mass561.16
IUPAC Name(2S)-4-[4-(4-fluorophenyl)phthalazin-1-yl]-2-methyl-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide;hydrochloride
SMILESC[C@H]1CN(c2nnc(-c3ccc(F)cc3)c3ccccc23)CCN1C(=O)Nc1ccc(OC(F)(F)F)cc1.Cl
InChIInChI=1S/C27H23F4N5O2.ClH/c1-17-16-35(14-15-36(17)26(37)32-20-10-12-21(13-11-20)38-27(29,30)31)25-23-5-3-2-4-22(23)24(33-34-25)18-6-8-19(28)9-7-18;/h2-13,17H,14-16H2,1H3,(H,32,37);1H/t17-;/m0./s1
InChIKeyOYNYZYALXYMGCP-LMOVPXPDSA-N
XLogP6.50
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.97
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-[4-(4-fluorophenyl)phthalazin-1-yl]-2-methyl-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide;hydrochloride?
The IUPAC name of (2S)-4-[4-(4-fluorophenyl)phthalazin-1-yl]-2-methyl-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide;hydrochloride (CID 67342509) is (2S)-4-[4-(4-fluorophenyl)phthalazin-1-yl]-2-methyl-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide;hydrochloride.
What is the SMILES notation for (2S)-4-[4-(4-fluorophenyl)phthalazin-1-yl]-2-methyl-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide;hydrochloride?
The canonical SMILES for (2S)-4-[4-(4-fluorophenyl)phthalazin-1-yl]-2-methyl-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide;hydrochloride is C[C@H]1CN(c2nnc(-c3ccc(F)cc3)c3ccccc23)CCN1C(=O)Nc1ccc(OC(F)(F)F)cc1.Cl.
What is the InChIKey of (2S)-4-[4-(4-fluorophenyl)phthalazin-1-yl]-2-methyl-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide;hydrochloride?
The InChIKey is OYNYZYALXYMGCP-LMOVPXPDSA-N. The full InChI is InChI=1S/C27H23F4N5O2.ClH/c1-17-16-35(14-15-36(17)26(37)32-20-10-12-21(13-11-20)38-27(29,30)31)25-23-5-3-2-4-22(23)24(33-34-25)18-6-8-19(28)9-7-18;/h2-13,17H,14-16H2,1H3,(H,32,37);1H/t17-;/m0./s1.
What are the key properties of (2S)-4-[4-(4-fluorophenyl)phthalazin-1-yl]-2-methyl-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide;hydrochloride?
(2S)-4-[4-(4-fluorophenyl)phthalazin-1-yl]-2-methyl-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide;hydrochloride has a molecular weight of 561.97 g/mol, XLogP of 6.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[4-(4-fluorophenyl)phthalazin-1-yl]-2-methyl-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide;hydrochloride is sourced from PubChem (CID 67342509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).