1-(cyclopropylmethyl)-4-[3-(trifluoromethyl)phenyl]piperazine;2,3-dihydroxybutanedioic acid

C19H25F3N2O6 — CID 13035993

IUPAC1-(cyclopropylmethyl)-4-[3-(trifluoromethyl)phenyl]piperazine;2,3-dihydroxybutanedioic acid
SMILESFC(F)(F)c1cccc(N2CCN(CC3CC3)CC2)c1.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C15H19F3N2.C4H6O6/c16-15(17,18)13-2-1-3-14(10-13)20-8-6-19(7-9-20)11-12-4-5-12;5-1(3(7)8)2(6)4(9)10/h1-3,10,12H,4-9,11H2;1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyNIMNWOZJAWIORU-UHFFFAOYSA-N
MW434.41 g/mol
LogP1.11
Rot. Bonds6

About 1-(cyclopropylmethyl)-4-[3-(trifluoromethyl)phenyl]piperazine;2,3-dihydroxybutanedioic acid

1-(cyclopropylmethyl)-4-[3-(trifluoromethyl)phenyl]piperazine;2,3-dihydroxybutanedioic acid (PubChem CID 13035993) has the molecular formula C19H25F3N2O6 and a molecular weight of 434.41 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-4-[3-(trifluoromethyl)phenyl]piperazine;2,3-dihydroxybutanedioic acid.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-4-[3-(trifluoromethyl)phenyl]piperazine;2,3-dihydroxybutanedioic acid
PubChem CID13035993
Molecular FormulaC19H25F3N2O6
Molecular Weight434.41 g/mol
Exact Mass434.17
IUPAC Name1-(cyclopropylmethyl)-4-[3-(trifluoromethyl)phenyl]piperazine;2,3-dihydroxybutanedioic acid
SMILESFC(F)(F)c1cccc(N2CCN(CC3CC3)CC2)c1.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C15H19F3N2.C4H6O6/c16-15(17,18)13-2-1-3-14(10-13)20-8-6-19(7-9-20)11-12-4-5-12;5-1(3(7)8)2(6)4(9)10/h1-3,10,12H,4-9,11H2;1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyNIMNWOZJAWIORU-UHFFFAOYSA-N
XLogP1.11
TPSA121.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.41
LogP ≤ 51.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]ethanone
CID 157343351
2,3-dihydroxybutanedioic acid;bis(3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1H-benzimidazol-2-one)
CID 11629377
N-cyclopentyl-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide
CID 6466202
2-ethoxy-N-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]acetamide;hydrochloride
CID 161309199
2-methoxy-2-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]acetamide
CID 142781291
1-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[3-(trifluoromethyl)phenyl]piperazine
CID 18555364
oxalic acid;3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-amine
CID 163332625
1-[[(4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[3-(trifluoromethyl)phenyl]piperazine
CID 170361843
2-oxo-N-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]butanamide;hydrochloride
CID 90323221
2-[1-[3-(trifluoromethyl)phenyl]piperidin-4-yl]ethanol
CID 21096919
N-[(3S,4R,5S)-4-hydroxy-5-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]oxolan-3-yl]cyclopropanecarboxamide
CID 125417669
2-cyano-2-methyl-N-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]propanamide
CID 24781656

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-4-[3-(trifluoromethyl)phenyl]piperazine;2,3-dihydroxybutanedioic acid?
The IUPAC name of 1-(cyclopropylmethyl)-4-[3-(trifluoromethyl)phenyl]piperazine;2,3-dihydroxybutanedioic acid (CID 13035993) is 1-(cyclopropylmethyl)-4-[3-(trifluoromethyl)phenyl]piperazine;2,3-dihydroxybutanedioic acid.
What is the SMILES notation for 1-(cyclopropylmethyl)-4-[3-(trifluoromethyl)phenyl]piperazine;2,3-dihydroxybutanedioic acid?
The canonical SMILES for 1-(cyclopropylmethyl)-4-[3-(trifluoromethyl)phenyl]piperazine;2,3-dihydroxybutanedioic acid is FC(F)(F)c1cccc(N2CCN(CC3CC3)CC2)c1.O=C(O)C(O)C(O)C(=O)O.
What is the InChIKey of 1-(cyclopropylmethyl)-4-[3-(trifluoromethyl)phenyl]piperazine;2,3-dihydroxybutanedioic acid?
The InChIKey is NIMNWOZJAWIORU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N2.C4H6O6/c16-15(17,18)13-2-1-3-14(10-13)20-8-6-19(7-9-20)11-12-4-5-12;5-1(3(7)8)2(6)4(9)10/h1-3,10,12H,4-9,11H2;1-2,5-6H,(H,7,8)(H,9,10).
What are the key properties of 1-(cyclopropylmethyl)-4-[3-(trifluoromethyl)phenyl]piperazine;2,3-dihydroxybutanedioic acid?
1-(cyclopropylmethyl)-4-[3-(trifluoromethyl)phenyl]piperazine;2,3-dihydroxybutanedioic acid has a molecular weight of 434.41 g/mol, XLogP of 1.11, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-4-[3-(trifluoromethyl)phenyl]piperazine;2,3-dihydroxybutanedioic acid is sourced from PubChem (CID 13035993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).