(3R)-3-[[4-[2-(difluoromethyl)-4-methylphenyl]phthalazin-1-yl]amino]piperidine-1-carboxylic acid

C22H22F2N4O2 — CID 175504895

IUPAC(3R)-3-[[4-[2-(difluoromethyl)-4-methylphenyl]phthalazin-1-yl]amino]piperidine-1-carboxylic acid
SMILESCc1ccc(-c2nnc(N[C@@H]3CCCN(C(=O)O)C3)c3ccccc23)c(C(F)F)c1
InChIInChI=1S/C22H22F2N4O2/c1-13-8-9-16(18(11-13)20(23)24)19-15-6-2-3-7-17(15)21(27-26-19)25-14-5-4-10-28(12-14)22(29)30/h2-3,6-9,11,14,20H,4-5,10,12H2,1H3,(H,25,27)(H,29,30)/t14-/m1/s1
InChIKeyWTLUMIUJGSWLNV-CQSZACIVSA-N
MW412.44 g/mol
LogP5.10
Rot. Bonds4

About (3R)-3-[[4-[2-(difluoromethyl)-4-methylphenyl]phthalazin-1-yl]amino]piperidine-1-carboxylic acid

(3R)-3-[[4-[2-(difluoromethyl)-4-methylphenyl]phthalazin-1-yl]amino]piperidine-1-carboxylic acid (PubChem CID 175504895) has the molecular formula C22H22F2N4O2 and a molecular weight of 412.44 g/mol. Its IUPAC name is (3R)-3-[[4-[2-(difluoromethyl)-4-methylphenyl]phthalazin-1-yl]amino]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[[4-[2-(difluoromethyl)-4-methylphenyl]phthalazin-1-yl]amino]piperidine-1-carboxylic acid
PubChem CID175504895
Molecular FormulaC22H22F2N4O2
Molecular Weight412.44 g/mol
Exact Mass412.17
IUPAC Name(3R)-3-[[4-[2-(difluoromethyl)-4-methylphenyl]phthalazin-1-yl]amino]piperidine-1-carboxylic acid
SMILESCc1ccc(-c2nnc(N[C@@H]3CCCN(C(=O)O)C3)c3ccccc23)c(C(F)F)c1
InChIInChI=1S/C22H22F2N4O2/c1-13-8-9-16(18(11-13)20(23)24)19-15-6-2-3-7-17(15)21(27-26-19)25-14-5-4-10-28(12-14)22(29)30/h2-3,6-9,11,14,20H,4-5,10,12H2,1H3,(H,25,27)(H,29,30)/t14-/m1/s1
InChIKeyWTLUMIUJGSWLNV-CQSZACIVSA-N
XLogP5.10
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.44
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3R)-3-[[4-[2-(difluoromethyl)-4-methylphenyl]phthalazin-1-yl]amino]piperidine-1-carboxylic acid 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

1-[2-(difluoromethyl)-4-methylphenyl]-N-[(3R)-1-methylpiperidin-3-yl]pyrido[3,4-d]pyridazin-4-amine;formic acid
CID 175599267
(3R)-3-[[7-bromo-4-(2-methoxy-4-methylphenyl)phthalazin-1-yl]amino]piperidine-1-carboxylic acid
CID 175368317
tert-butyl (3R)-3-[[4-[4-(difluoromethyl)-2-methoxyphenyl]phthalazin-1-yl]amino]piperidine-1-carboxylate
CID 170553899
2-[4-[[(3S)-1-methylpiperidin-3-yl]amino]phthalazin-1-yl]-5-(trifluoromethyl)phenol
CID 171852579
2-fluoro-3-methyl-6-[4-[[(3R)-1-methylpiperidin-3-yl]amino]phthalazin-1-yl]phenol
CID 171852070
3-[4-(2-hydroxy-4-methylphenyl)phthalazin-1-yl]oxypiperidine-1-carboxylic acid
CID 175387948
1-[2-(difluoromethyl)phenyl]-N-(1-methylpiperidin-3-yl)pyrido[3,4-d]pyridazin-4-amine
CID 170165090
tert-butyl (3R)-3-[[4-(2-methoxy-4-methylphenyl)-7-(trifluoromethyl)phthalazin-1-yl]amino]piperidine-1-carboxylate
CID 166151325
tert-butyl (3R)-3-[[4-(2-methoxy-6-methyl-3-pyridinyl)phthalazin-1-yl]amino]piperidine-1-carboxylate
CID 166151464
5-chloro-2-[4-[(1-methylpiperidin-3-yl)amino]phthalazin-1-yl]phenol
CID 170156820
tert-butyl 3-[[4-(4-bromo-2-methoxyphenyl)phthalazin-1-yl]amino]piperidine-1-carboxylate
CID 175387977
tert-butyl (3R)-3-[[7-cyclopropyl-4-(2-methoxy-4-methylphenyl)phthalazin-1-yl]amino]piperidine-1-carboxylate
CID 166151209

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[4-[2-(difluoromethyl)-4-methylphenyl]phthalazin-1-yl]amino]piperidine-1-carboxylic acid?
The IUPAC name of (3R)-3-[[4-[2-(difluoromethyl)-4-methylphenyl]phthalazin-1-yl]amino]piperidine-1-carboxylic acid (CID 175504895) is (3R)-3-[[4-[2-(difluoromethyl)-4-methylphenyl]phthalazin-1-yl]amino]piperidine-1-carboxylic acid.
What is the SMILES notation for (3R)-3-[[4-[2-(difluoromethyl)-4-methylphenyl]phthalazin-1-yl]amino]piperidine-1-carboxylic acid?
The canonical SMILES for (3R)-3-[[4-[2-(difluoromethyl)-4-methylphenyl]phthalazin-1-yl]amino]piperidine-1-carboxylic acid is Cc1ccc(-c2nnc(N[C@@H]3CCCN(C(=O)O)C3)c3ccccc23)c(C(F)F)c1.
What is the InChIKey of (3R)-3-[[4-[2-(difluoromethyl)-4-methylphenyl]phthalazin-1-yl]amino]piperidine-1-carboxylic acid?
The InChIKey is WTLUMIUJGSWLNV-CQSZACIVSA-N. The full InChI is InChI=1S/C22H22F2N4O2/c1-13-8-9-16(18(11-13)20(23)24)19-15-6-2-3-7-17(15)21(27-26-19)25-14-5-4-10-28(12-14)22(29)30/h2-3,6-9,11,14,20H,4-5,10,12H2,1H3,(H,25,27)(H,29,30)/t14-/m1/s1.
What are the key properties of (3R)-3-[[4-[2-(difluoromethyl)-4-methylphenyl]phthalazin-1-yl]amino]piperidine-1-carboxylic acid?
(3R)-3-[[4-[2-(difluoromethyl)-4-methylphenyl]phthalazin-1-yl]amino]piperidine-1-carboxylic acid has a molecular weight of 412.44 g/mol, XLogP of 5.10, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[4-[2-(difluoromethyl)-4-methylphenyl]phthalazin-1-yl]amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 175504895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).