[(2R)-2-methyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]methanone

C21H21F6N3O2 — CID 15987211

IUPAC[(2R)-2-methyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]methanone
SMILESC[C@@H]1CN(c2ncccc2C(F)(F)F)CCN1C(=O)c1ccc([C@](C)(O)C(F)(F)F)cc1
InChIInChI=1S/C21H21F6N3O2/c1-13-12-29(17-16(20(22,23)24)4-3-9-28-17)10-11-30(13)18(31)14-5-7-15(8-6-14)19(2,32)21(25,26)27/h3-9,13,32H,10-12H2,1-2H3/t13-,19+/m1/s1
InChIKeyIPUWFTCKLPSJCZ-YJYMSZOUSA-N
MW461.41 g/mol
LogP4.22
Rot. Bonds3

About [(2R)-2-methyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]methanone

[(2R)-2-methyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]methanone (PubChem CID 15987211) has the molecular formula C21H21F6N3O2 and a molecular weight of 461.41 g/mol. Its IUPAC name is [(2R)-2-methyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]methanone.

Molecular Properties

Compound Name[(2R)-2-methyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]methanone
PubChem CID15987211
Molecular FormulaC21H21F6N3O2
Molecular Weight461.41 g/mol
Exact Mass461.15
IUPAC Name[(2R)-2-methyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]methanone
SMILESC[C@@H]1CN(c2ncccc2C(F)(F)F)CCN1C(=O)c1ccc([C@](C)(O)C(F)(F)F)cc1
InChIInChI=1S/C21H21F6N3O2/c1-13-12-29(17-16(20(22,23)24)4-3-9-28-17)10-11-30(13)18(31)14-5-7-15(8-6-14)19(2,32)21(25,26)27/h3-9,13,32H,10-12H2,1-2H3/t13-,19+/m1/s1
InChIKeyIPUWFTCKLPSJCZ-YJYMSZOUSA-N
XLogP4.22
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.41
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(2R)-2-methyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-methyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]methanone?
The IUPAC name of [(2R)-2-methyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]methanone (CID 15987211) is [(2R)-2-methyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]methanone.
What is the SMILES notation for [(2R)-2-methyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]methanone?
The canonical SMILES for [(2R)-2-methyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]methanone is C[C@@H]1CN(c2ncccc2C(F)(F)F)CCN1C(=O)c1ccc([C@](C)(O)C(F)(F)F)cc1.
What is the InChIKey of [(2R)-2-methyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]methanone?
The InChIKey is IPUWFTCKLPSJCZ-YJYMSZOUSA-N. The full InChI is InChI=1S/C21H21F6N3O2/c1-13-12-29(17-16(20(22,23)24)4-3-9-28-17)10-11-30(13)18(31)14-5-7-15(8-6-14)19(2,32)21(25,26)27/h3-9,13,32H,10-12H2,1-2H3/t13-,19+/m1/s1.
What are the key properties of [(2R)-2-methyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]methanone?
[(2R)-2-methyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]methanone has a molecular weight of 461.41 g/mol, XLogP of 4.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-methyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]methanone is sourced from PubChem (CID 15987211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).