(1S)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-[4-(trifluoromethoxy)phenyl]piperazine

C20H23F3N2O5 — CID 159535401

IUPAC(1S)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-[4-(trifluoromethoxy)phenyl]piperazine
SMILESC[C@@]1(C(=O)O)C=CC=C(C(=O)O)C1.FC(F)(F)Oc1ccc(N2CCNCC2)cc1
InChIInChI=1S/C11H13F3N2O.C9H10O4/c12-11(13,14)17-10-3-1-9(2-4-10)16-7-5-15-6-8-16;1-9(8(12)13)4-2-3-6(5-9)7(10)11/h1-4,15H,5-8H2;2-4H,5H2,1H3,(H,10,11)(H,12,13)/t;9-/m.1/s1
InChIKeyMDNFFRIRTHTLHI-YYVQYPFISA-N
MW428.41 g/mol
LogP3.04
Rot. Bonds4

About (1S)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-[4-(trifluoromethoxy)phenyl]piperazine

(1S)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-[4-(trifluoromethoxy)phenyl]piperazine (PubChem CID 159535401) has the molecular formula C20H23F3N2O5 and a molecular weight of 428.41 g/mol. Its IUPAC name is (1S)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-[4-(trifluoromethoxy)phenyl]piperazine.

Molecular Properties

Compound Name(1S)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-[4-(trifluoromethoxy)phenyl]piperazine
PubChem CID159535401
Molecular FormulaC20H23F3N2O5
Molecular Weight428.41 g/mol
Exact Mass428.16
IUPAC Name(1S)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-[4-(trifluoromethoxy)phenyl]piperazine
SMILESC[C@@]1(C(=O)O)C=CC=C(C(=O)O)C1.FC(F)(F)Oc1ccc(N2CCNCC2)cc1
InChIInChI=1S/C11H13F3N2O.C9H10O4/c12-11(13,14)17-10-3-1-9(2-4-10)16-7-5-15-6-8-16;1-9(8(12)13)4-2-3-6(5-9)7(10)11/h1-4,15H,5-8H2;2-4H,5H2,1H3,(H,10,11)(H,12,13)/t;9-/m.1/s1
InChIKeyMDNFFRIRTHTLHI-YYVQYPFISA-N
XLogP3.04
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.41
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;methyl 1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylate
CID 175270415
(1R)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-[4-(trifluoromethyl)-2-pyridinyl]piperazine
CID 174523583
(1R)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-[5-(trifluoromethyl)-2-pyridinyl]piperazine
CID 161121237
1-[4-(trifluoromethoxy)phenyl]piperazine;hydrochloride
CID 86767631
hydron;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;hexafluorophosphate
CID 157267381
1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-naphthalen-2-ylsulfonylpiperazine
CID 174440075
5-cyclopropyl-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylic acid
CID 174615181
1-fluorobutan-1-ol;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 174769809
1-bromoprop-1-ene;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 174371786
butan-1-ol;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 157389006
tert-butyl pyridine-2-carboxylate;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 174380776
butanedioic acid;1-(4-methoxyphenyl)piperazine
CID 18545024

Frequently Asked Questions

What is the IUPAC name of (1S)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-[4-(trifluoromethoxy)phenyl]piperazine?
The IUPAC name of (1S)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-[4-(trifluoromethoxy)phenyl]piperazine (CID 159535401) is (1S)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-[4-(trifluoromethoxy)phenyl]piperazine.
What is the SMILES notation for (1S)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-[4-(trifluoromethoxy)phenyl]piperazine?
The canonical SMILES for (1S)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-[4-(trifluoromethoxy)phenyl]piperazine is C[C@@]1(C(=O)O)C=CC=C(C(=O)O)C1.FC(F)(F)Oc1ccc(N2CCNCC2)cc1.
What is the InChIKey of (1S)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-[4-(trifluoromethoxy)phenyl]piperazine?
The InChIKey is MDNFFRIRTHTLHI-YYVQYPFISA-N. The full InChI is InChI=1S/C11H13F3N2O.C9H10O4/c12-11(13,14)17-10-3-1-9(2-4-10)16-7-5-15-6-8-16;1-9(8(12)13)4-2-3-6(5-9)7(10)11/h1-4,15H,5-8H2;2-4H,5H2,1H3,(H,10,11)(H,12,13)/t;9-/m.1/s1.
What are the key properties of (1S)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-[4-(trifluoromethoxy)phenyl]piperazine?
(1S)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-[4-(trifluoromethoxy)phenyl]piperazine has a molecular weight of 428.41 g/mol, XLogP of 3.04, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-[4-(trifluoromethoxy)phenyl]piperazine is sourced from PubChem (CID 159535401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).