2-[(2S)-1,2,3,4-tetrahydroquinolin-2-yl]-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbaldehyde

C19H20F3N5O — CID 175596343

IUPAC2-[(2S)-1,2,3,4-tetrahydroquinolin-2-yl]-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbaldehyde
SMILESO=CN1CCN(c2ncc(C(F)(F)F)cn2)CC1[C@@H]1CCc2ccccc2N1
InChIInChI=1S/C19H20F3N5O/c20-19(21,22)14-9-23-18(24-10-14)26-7-8-27(12-28)17(11-26)16-6-5-13-3-1-2-4-15(13)25-16/h1-4,9-10,12,16-17,25H,5-8,11H2/t16-,17?/m0/s1
InChIKeyILOMMLOQHQIMHU-BHWOMJMDSA-N
MW391.40 g/mol
LogP2.57
Rot. Bonds3

About 2-[(2S)-1,2,3,4-tetrahydroquinolin-2-yl]-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbaldehyde

2-[(2S)-1,2,3,4-tetrahydroquinolin-2-yl]-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbaldehyde (PubChem CID 175596343) has the molecular formula C19H20F3N5O and a molecular weight of 391.40 g/mol. Its IUPAC name is 2-[(2S)-1,2,3,4-tetrahydroquinolin-2-yl]-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name2-[(2S)-1,2,3,4-tetrahydroquinolin-2-yl]-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbaldehyde
PubChem CID175596343
Molecular FormulaC19H20F3N5O
Molecular Weight391.40 g/mol
Exact Mass391.16
IUPAC Name2-[(2S)-1,2,3,4-tetrahydroquinolin-2-yl]-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbaldehyde
SMILESO=CN1CCN(c2ncc(C(F)(F)F)cn2)CC1[C@@H]1CCc2ccccc2N1
InChIInChI=1S/C19H20F3N5O/c20-19(21,22)14-9-23-18(24-10-14)26-7-8-27(12-28)17(11-26)16-6-5-13-3-1-2-4-15(13)25-16/h1-4,9-10,12,16-17,25H,5-8,11H2/t16-,17?/m0/s1
InChIKeyILOMMLOQHQIMHU-BHWOMJMDSA-N
XLogP2.57
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.40
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1,2,3,4-tetrahydroquinolin-2-yl]-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbaldehyde?
The IUPAC name of 2-[(2S)-1,2,3,4-tetrahydroquinolin-2-yl]-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbaldehyde (CID 175596343) is 2-[(2S)-1,2,3,4-tetrahydroquinolin-2-yl]-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbaldehyde.
What is the SMILES notation for 2-[(2S)-1,2,3,4-tetrahydroquinolin-2-yl]-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbaldehyde?
The canonical SMILES for 2-[(2S)-1,2,3,4-tetrahydroquinolin-2-yl]-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbaldehyde is O=CN1CCN(c2ncc(C(F)(F)F)cn2)CC1[C@@H]1CCc2ccccc2N1.
What is the InChIKey of 2-[(2S)-1,2,3,4-tetrahydroquinolin-2-yl]-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbaldehyde?
The InChIKey is ILOMMLOQHQIMHU-BHWOMJMDSA-N. The full InChI is InChI=1S/C19H20F3N5O/c20-19(21,22)14-9-23-18(24-10-14)26-7-8-27(12-28)17(11-26)16-6-5-13-3-1-2-4-15(13)25-16/h1-4,9-10,12,16-17,25H,5-8,11H2/t16-,17?/m0/s1.
What are the key properties of 2-[(2S)-1,2,3,4-tetrahydroquinolin-2-yl]-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbaldehyde?
2-[(2S)-1,2,3,4-tetrahydroquinolin-2-yl]-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbaldehyde has a molecular weight of 391.40 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1,2,3,4-tetrahydroquinolin-2-yl]-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbaldehyde is sourced from PubChem (CID 175596343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).