(3S)-3-methyl-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-4H-isochromen-1-one

C21H20F3N3O3 — CID 25485822

IUPAC(3S)-3-methyl-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-4H-isochromen-1-one
SMILESC[C@@]1(C(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)Cc2ccccc2C(=O)O1
InChIInChI=1S/C21H20F3N3O3/c1-20(12-14-4-2-3-5-16(14)18(28)30-20)19(29)27-10-8-26(9-11-27)17-7-6-15(13-25-17)21(22,23)24/h2-7,13H,8-12H2,1H3/t20-/m0/s1
InChIKeyXGTULZNIZVTWJE-FQEVSTJZSA-N
MW419.40 g/mol
LogP2.92
Rot. Bonds2

About (3S)-3-methyl-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-4H-isochromen-1-one

(3S)-3-methyl-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-4H-isochromen-1-one (PubChem CID 25485822) has the molecular formula C21H20F3N3O3 and a molecular weight of 419.40 g/mol. Its IUPAC name is (3S)-3-methyl-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-4H-isochromen-1-one.

Molecular Properties

Compound Name(3S)-3-methyl-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-4H-isochromen-1-one
PubChem CID25485822
Molecular FormulaC21H20F3N3O3
Molecular Weight419.40 g/mol
Exact Mass419.15
IUPAC Name(3S)-3-methyl-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-4H-isochromen-1-one
SMILESC[C@@]1(C(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)Cc2ccccc2C(=O)O1
InChIInChI=1S/C21H20F3N3O3/c1-20(12-14-4-2-3-5-16(14)18(28)30-20)19(29)27-10-8-26(9-11-27)17-7-6-15(13-25-17)21(22,23)24/h2-7,13H,8-12H2,1H3/t20-/m0/s1
InChIKeyXGTULZNIZVTWJE-FQEVSTJZSA-N
XLogP2.92
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.40
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3S)-3-methyl-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-4H-isochromen-1-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-3-methyl-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-4H-isochromen-1-one?
The IUPAC name of (3S)-3-methyl-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-4H-isochromen-1-one (CID 25485822) is (3S)-3-methyl-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-4H-isochromen-1-one.
What is the SMILES notation for (3S)-3-methyl-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-4H-isochromen-1-one?
The canonical SMILES for (3S)-3-methyl-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-4H-isochromen-1-one is C[C@@]1(C(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)Cc2ccccc2C(=O)O1.
What is the InChIKey of (3S)-3-methyl-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-4H-isochromen-1-one?
The InChIKey is XGTULZNIZVTWJE-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H20F3N3O3/c1-20(12-14-4-2-3-5-16(14)18(28)30-20)19(29)27-10-8-26(9-11-27)17-7-6-15(13-25-17)21(22,23)24/h2-7,13H,8-12H2,1H3/t20-/m0/s1.
What are the key properties of (3S)-3-methyl-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-4H-isochromen-1-one?
(3S)-3-methyl-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-4H-isochromen-1-one has a molecular weight of 419.40 g/mol, XLogP of 2.92, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyl-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-4H-isochromen-1-one is sourced from PubChem (CID 25485822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).