1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)methyl]piperazine

C22H25ClF3N3O — CID 2812410

IUPAC1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)methyl]piperazine
SMILESCC1(C)CCc2cc(CN3CCN(c4ncc(C(F)(F)F)cc4Cl)CC3)ccc2O1
InChIInChI=1S/C22H25ClF3N3O/c1-21(2)6-5-16-11-15(3-4-19(16)30-21)14-28-7-9-29(10-8-28)20-18(23)12-17(13-27-20)22(24,25)26/h3-4,11-13H,5-10,14H2,1-2H3
InChIKeyWIFSRGUDXNZYNH-UHFFFAOYSA-N
MW439.91 g/mol
LogP5.18
Rot. Bonds3

About 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)methyl]piperazine

1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)methyl]piperazine (PubChem CID 2812410) has the molecular formula C22H25ClF3N3O and a molecular weight of 439.91 g/mol. Its IUPAC name is 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)methyl]piperazine.

Molecular Properties

Compound Name1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)methyl]piperazine
PubChem CID2812410
Molecular FormulaC22H25ClF3N3O
Molecular Weight439.91 g/mol
Exact Mass439.16
IUPAC Name1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)methyl]piperazine
SMILESCC1(C)CCc2cc(CN3CCN(c4ncc(C(F)(F)F)cc4Cl)CC3)ccc2O1
InChIInChI=1S/C22H25ClF3N3O/c1-21(2)6-5-16-11-15(3-4-19(16)30-21)14-28-7-9-29(10-8-28)20-18(23)12-17(13-27-20)22(24,25)26/h3-4,11-13H,5-10,14H2,1-2H3
InChIKeyWIFSRGUDXNZYNH-UHFFFAOYSA-N
XLogP5.18
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.91
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)methyl]piperazine 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 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)methyl]piperazine?
The IUPAC name of 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)methyl]piperazine (CID 2812410) is 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)methyl]piperazine.
What is the SMILES notation for 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)methyl]piperazine?
The canonical SMILES for 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)methyl]piperazine is CC1(C)CCc2cc(CN3CCN(c4ncc(C(F)(F)F)cc4Cl)CC3)ccc2O1.
What is the InChIKey of 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)methyl]piperazine?
The InChIKey is WIFSRGUDXNZYNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClF3N3O/c1-21(2)6-5-16-11-15(3-4-19(16)30-21)14-28-7-9-29(10-8-28)20-18(23)12-17(13-27-20)22(24,25)26/h3-4,11-13H,5-10,14H2,1-2H3.
What are the key properties of 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)methyl]piperazine?
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)methyl]piperazine has a molecular weight of 439.91 g/mol, XLogP of 5.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)methyl]piperazine is sourced from PubChem (CID 2812410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).