(3S)-4-[4-(4-fluorophenyl)phthalazin-1-yl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methylpiperazine-1-carboxamide;hydrochloride

C27H23ClF5N5O — CID 87364435

IUPAC(3S)-4-[4-(4-fluorophenyl)phthalazin-1-yl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methylpiperazine-1-carboxamide;hydrochloride
SMILESC[C@H]1CN(C(=O)Nc2ccc(C(F)(F)F)cc2F)CCN1c1nnc(-c2ccc(F)cc2)c2ccccc12.Cl
InChIInChI=1S/C27H22F5N5O.ClH/c1-16-15-36(26(38)33-23-11-8-18(14-22(23)29)27(30,31)32)12-13-37(16)25-21-5-3-2-4-20(21)24(34-35-25)17-6-9-19(28)10-7-17;/h2-11,14,16H,12-13,15H2,1H3,(H,33,38);1H/t16-;/m0./s1
InChIKeyDEVQWFRAAHBFKB-NTISSMGPSA-N
MW563.96 g/mol
LogP6.76
Rot. Bonds3

About (3S)-4-[4-(4-fluorophenyl)phthalazin-1-yl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methylpiperazine-1-carboxamide;hydrochloride

(3S)-4-[4-(4-fluorophenyl)phthalazin-1-yl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methylpiperazine-1-carboxamide;hydrochloride (PubChem CID 87364435) has the molecular formula C27H23ClF5N5O and a molecular weight of 563.96 g/mol. Its IUPAC name is (3S)-4-[4-(4-fluorophenyl)phthalazin-1-yl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methylpiperazine-1-carboxamide;hydrochloride.

Molecular Properties

Compound Name(3S)-4-[4-(4-fluorophenyl)phthalazin-1-yl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methylpiperazine-1-carboxamide;hydrochloride
PubChem CID87364435
Molecular FormulaC27H23ClF5N5O
Molecular Weight563.96 g/mol
Exact Mass563.15
IUPAC Name(3S)-4-[4-(4-fluorophenyl)phthalazin-1-yl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methylpiperazine-1-carboxamide;hydrochloride
SMILESC[C@H]1CN(C(=O)Nc2ccc(C(F)(F)F)cc2F)CCN1c1nnc(-c2ccc(F)cc2)c2ccccc12.Cl
InChIInChI=1S/C27H22F5N5O.ClH/c1-16-15-36(26(38)33-23-11-8-18(14-22(23)29)27(30,31)32)12-13-37(16)25-21-5-3-2-4-20(21)24(34-35-25)17-6-9-19(28)10-7-17;/h2-11,14,16H,12-13,15H2,1H3,(H,33,38);1H/t16-;/m0./s1
InChIKeyDEVQWFRAAHBFKB-NTISSMGPSA-N
XLogP6.76
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.96
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S)-4-[4-(4-fluorophenyl)phthalazin-1-yl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methylpiperazine-1-carboxamide;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[4-(4-fluorophenyl)phthalazin-1-yl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methylpiperazine-1-carboxamide;hydrochloride
CID 87364438
4-[4-(4-cyanophenyl)phthalazin-1-yl]-N-(2,4-difluorophenyl)-3-methylpiperazine-1-carboxamide
CID 67346969
(3S)-N-(4-fluorophenyl)-4-[4-(4-fluorophenyl)phthalazin-1-yl]-3-methylpiperazine-1-carboxamide;hydrochloride
CID 46198404
(3S)-N-(4-cyano-2-fluorophenyl)-4-[4-(4-cyanophenyl)phthalazin-1-yl]-3-methylpiperazine-1-carboxamide;hydrochloride
CID 67345347
(3S)-4-[4-(4-cyanophenyl)phthalazin-1-yl]-N-[4-fluoro-2-(trifluoromethyl)phenyl]-3-methylpiperazine-1-carboxamide
CID 67346628
[4-[4-(4-fluorophenyl)phthalazin-1-yl]-3-methylpiperazin-1-yl]-phenylmethanone
CID 25153875
(3S)-N-(3-chloro-4-fluorophenyl)-3-methyl-4-(4-phenylphthalazin-1-yl)piperazine-1-carboxamide;hydrochloride
CID 67345327
cyclohexyl-[4-[4-(4-fluorophenyl)phthalazin-1-yl]-3-methylpiperazin-1-yl]methanone
CID 25151066
(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
2-(4-fluorophenyl)-1-[(2S)-2-methyl-4-[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]piperazin-1-yl]ethanone;hydrochloride
CID 158374949
4-[4-(4-fluorophenyl)phthalazin-1-yl]-2,5-dimethylpiperazine-1-carboxamide
CID 123612129

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[4-(4-fluorophenyl)phthalazin-1-yl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methylpiperazine-1-carboxamide;hydrochloride?
The IUPAC name of (3S)-4-[4-(4-fluorophenyl)phthalazin-1-yl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methylpiperazine-1-carboxamide;hydrochloride (CID 87364435) is (3S)-4-[4-(4-fluorophenyl)phthalazin-1-yl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methylpiperazine-1-carboxamide;hydrochloride.
What is the SMILES notation for (3S)-4-[4-(4-fluorophenyl)phthalazin-1-yl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methylpiperazine-1-carboxamide;hydrochloride?
The canonical SMILES for (3S)-4-[4-(4-fluorophenyl)phthalazin-1-yl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methylpiperazine-1-carboxamide;hydrochloride is C[C@H]1CN(C(=O)Nc2ccc(C(F)(F)F)cc2F)CCN1c1nnc(-c2ccc(F)cc2)c2ccccc12.Cl.
What is the InChIKey of (3S)-4-[4-(4-fluorophenyl)phthalazin-1-yl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methylpiperazine-1-carboxamide;hydrochloride?
The InChIKey is DEVQWFRAAHBFKB-NTISSMGPSA-N. The full InChI is InChI=1S/C27H22F5N5O.ClH/c1-16-15-36(26(38)33-23-11-8-18(14-22(23)29)27(30,31)32)12-13-37(16)25-21-5-3-2-4-20(21)24(34-35-25)17-6-9-19(28)10-7-17;/h2-11,14,16H,12-13,15H2,1H3,(H,33,38);1H/t16-;/m0./s1.
What are the key properties of (3S)-4-[4-(4-fluorophenyl)phthalazin-1-yl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methylpiperazine-1-carboxamide;hydrochloride?
(3S)-4-[4-(4-fluorophenyl)phthalazin-1-yl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methylpiperazine-1-carboxamide;hydrochloride has a molecular weight of 563.96 g/mol, XLogP of 6.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[4-(4-fluorophenyl)phthalazin-1-yl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methylpiperazine-1-carboxamide;hydrochloride is sourced from PubChem (CID 87364435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).