2-[[(2S)-2-(4-chlorophenoxy)-4,4,4-trifluorobutanoyl]amino]-5-[(3S)-3-methylpiperazin-1-yl]benzoic acid

C22H23ClF3N3O4 — CID 178109784

IUPAC2-[[(2S)-2-(4-chlorophenoxy)-4,4,4-trifluorobutanoyl]amino]-5-[(3S)-3-methylpiperazin-1-yl]benzoic acid
SMILESC[C@H]1CN(c2ccc(NC(=O)[C@H](CC(F)(F)F)Oc3ccc(Cl)cc3)c(C(=O)O)c2)CCN1
InChIInChI=1S/C22H23ClF3N3O4/c1-13-12-29(9-8-27-13)15-4-7-18(17(10-15)21(31)32)28-20(30)19(11-22(24,25)26)33-16-5-2-14(23)3-6-16/h2-7,10,13,19,27H,8-9,11-12H2,1H3,(H,28,30)(H,31,32)/t13-,19-/m0/s1
InChIKeyNHHGFFKGRZAPNP-DJJJIMSYSA-N
MW485.89 g/mol
LogP4.17
Rot. Bonds7

About 2-[[(2S)-2-(4-chlorophenoxy)-4,4,4-trifluorobutanoyl]amino]-5-[(3S)-3-methylpiperazin-1-yl]benzoic acid

2-[[(2S)-2-(4-chlorophenoxy)-4,4,4-trifluorobutanoyl]amino]-5-[(3S)-3-methylpiperazin-1-yl]benzoic acid (PubChem CID 178109784) has the molecular formula C22H23ClF3N3O4 and a molecular weight of 485.89 g/mol. Its IUPAC name is 2-[[(2S)-2-(4-chlorophenoxy)-4,4,4-trifluorobutanoyl]amino]-5-[(3S)-3-methylpiperazin-1-yl]benzoic acid.

Molecular Properties

Compound Name2-[[(2S)-2-(4-chlorophenoxy)-4,4,4-trifluorobutanoyl]amino]-5-[(3S)-3-methylpiperazin-1-yl]benzoic acid
PubChem CID178109784
Molecular FormulaC22H23ClF3N3O4
Molecular Weight485.89 g/mol
Exact Mass485.13
IUPAC Name2-[[(2S)-2-(4-chlorophenoxy)-4,4,4-trifluorobutanoyl]amino]-5-[(3S)-3-methylpiperazin-1-yl]benzoic acid
SMILESC[C@H]1CN(c2ccc(NC(=O)[C@H](CC(F)(F)F)Oc3ccc(Cl)cc3)c(C(=O)O)c2)CCN1
InChIInChI=1S/C22H23ClF3N3O4/c1-13-12-29(9-8-27-13)15-4-7-18(17(10-15)21(31)32)28-20(30)19(11-22(24,25)26)33-16-5-2-14(23)3-6-16/h2-7,10,13,19,27H,8-9,11-12H2,1H3,(H,28,30)(H,31,32)/t13-,19-/m0/s1
InChIKeyNHHGFFKGRZAPNP-DJJJIMSYSA-N
XLogP4.17
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.89
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[[(2S)-2-(4-chlorophenoxy)-4,4,4-trifluorobutanoyl]amino]-5-[(3S)-3-methylpiperazin-1-yl]benzoic 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

methyl 2-[[(2S)-2-(2,6-dimethylphenoxy)-4,4,4-trifluorobutanoyl]amino]-5-[(3S)-3-methylpiperazin-1-yl]benzoate
CID 178109649
2-[[(2S)-2-(4-chlorophenoxy)-3-cyclopropylpropanoyl]amino]-5-[(3R)-3-methylpiperidin-1-yl]benzoic acid
CID 178109736
methyl 2-[[(2S)-2-(4-chlorophenoxy)-3-cyclopropylpropanoyl]amino]-5-[(3S)-4-fluoro-3-methylpiperazin-1-yl]benzoate
CID 178109865
2-(3-cyclopropylpropanoylamino)-5-[(3S)-3-methylpiperazin-1-yl]benzoic acid
CID 178109670
2-[[(2S)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-4,4,4-trifluorobutanoyl]amino]-5-[(3R)-3-methylpiperidin-1-yl]benzoic acid
CID 178109781
(2S)-2-(4-chlorophenoxy)-N-[4-[(2S)-2,6-dimethylmorpholin-4-yl]-2-(2H-tetrazol-5-yl)phenyl]-4,4-difluorobutanamide
CID 178109558
(2S)-2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-4,4,4-trifluoro-N-[4-[(3S)-3-methylpiperazin-1-yl]-2-(2H-tetrazol-5-yl)phenyl]butanamide
CID 178109610
1-[4-(difluoromethoxy)phenyl]-3-methylpiperazine
CID 64925028
2-[(4-methoxybenzoyl)amino]-5-(3-methylpiperidin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid
CID 146058003
(3R)-1-(3-chlorophenyl)-3-methylpiperazine
CID 10822374
2-(3-methylbutanoylamino)-5-[(3S)-3-methylpiperidin-1-yl]benzoic acid
CID 95054173
2-methyl-4-(3-methylpiperazin-1-yl)benzamide
CID 81279360

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-(4-chlorophenoxy)-4,4,4-trifluorobutanoyl]amino]-5-[(3S)-3-methylpiperazin-1-yl]benzoic acid?
The IUPAC name of 2-[[(2S)-2-(4-chlorophenoxy)-4,4,4-trifluorobutanoyl]amino]-5-[(3S)-3-methylpiperazin-1-yl]benzoic acid (CID 178109784) is 2-[[(2S)-2-(4-chlorophenoxy)-4,4,4-trifluorobutanoyl]amino]-5-[(3S)-3-methylpiperazin-1-yl]benzoic acid.
What is the SMILES notation for 2-[[(2S)-2-(4-chlorophenoxy)-4,4,4-trifluorobutanoyl]amino]-5-[(3S)-3-methylpiperazin-1-yl]benzoic acid?
The canonical SMILES for 2-[[(2S)-2-(4-chlorophenoxy)-4,4,4-trifluorobutanoyl]amino]-5-[(3S)-3-methylpiperazin-1-yl]benzoic acid is C[C@H]1CN(c2ccc(NC(=O)[C@H](CC(F)(F)F)Oc3ccc(Cl)cc3)c(C(=O)O)c2)CCN1.
What is the InChIKey of 2-[[(2S)-2-(4-chlorophenoxy)-4,4,4-trifluorobutanoyl]amino]-5-[(3S)-3-methylpiperazin-1-yl]benzoic acid?
The InChIKey is NHHGFFKGRZAPNP-DJJJIMSYSA-N. The full InChI is InChI=1S/C22H23ClF3N3O4/c1-13-12-29(9-8-27-13)15-4-7-18(17(10-15)21(31)32)28-20(30)19(11-22(24,25)26)33-16-5-2-14(23)3-6-16/h2-7,10,13,19,27H,8-9,11-12H2,1H3,(H,28,30)(H,31,32)/t13-,19-/m0/s1.
What are the key properties of 2-[[(2S)-2-(4-chlorophenoxy)-4,4,4-trifluorobutanoyl]amino]-5-[(3S)-3-methylpiperazin-1-yl]benzoic acid?
2-[[(2S)-2-(4-chlorophenoxy)-4,4,4-trifluorobutanoyl]amino]-5-[(3S)-3-methylpiperazin-1-yl]benzoic acid has a molecular weight of 485.89 g/mol, XLogP of 4.17, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-(4-chlorophenoxy)-4,4,4-trifluorobutanoyl]amino]-5-[(3S)-3-methylpiperazin-1-yl]benzoic acid is sourced from PubChem (CID 178109784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).